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/ExampleUTR-33f55bab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ExampleUTR-33f55bab/inputs/seq.fa: 1 curr_seq: _GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG 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 91 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: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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/ExampleUTR-33f55bab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ExampleUTR-33f55bab/inputs/seq.fa: 1 curr_seq: _GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG 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 91 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: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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/ExampleUTR-33f55bab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ExampleUTR-33f55bab/inputs/seq.fa: 1 curr_seq: _GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG 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 91 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: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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/ExampleUTR-33f55bab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ExampleUTR-33f55bab/inputs/seq.fa: 1 curr_seq: _GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG 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 91 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: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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/ExampleUTR-33f55bab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ExampleUTR-33f55bab/inputs/seq.fa: 1 curr_seq: _GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG 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 91 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: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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/ExampleUTR-33f55bab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ExampleUTR-33f55bab/inputs/seq.fa: 1 curr_seq: _GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG 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 91 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: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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/ExampleUTR-33f55bab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ExampleUTR-33f55bab/inputs/seq.fa: 1 curr_seq: _GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG 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 91 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: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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/ExampleUTR-33f55bab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ExampleUTR-33f55bab/inputs/seq.fa: 1 curr_seq: _GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG 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 91 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: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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/ExampleUTR-33f55bab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ExampleUTR-33f55bab/inputs/seq.fa: 1 curr_seq: _GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG 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 91 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: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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/ExampleUTR-33f55bab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ExampleUTR-33f55bab/inputs/seq.fa: 1 curr_seq: _GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCCCUUGACUGCAAGUGCAAAGGUUGAGGAAUCCGCUUCAGACUCAAACGCAGACGAAACAACAACAAGACAGAUAGUCGUAAGAAACACG 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 91 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: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 91.000000 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: -364.648470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.648470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.648470 (E_RNA) where: Base-Base interactions energy: -10.212 where: short stacking energy: -10.212 Base-Backbone interact. energy: -0.000 local terms energy: -354.436274 where: bonds (distance) C4'-P energy: -88.414 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -76.429 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -364.648470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.648470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.648470 (E_RNA) where: Base-Base interactions energy: -10.212 where: short stacking energy: -10.212 Base-Backbone interact. energy: -0.000 local terms energy: -354.436274 where: bonds (distance) C4'-P energy: -88.414 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -76.429 tors. eta vs tors. theta energy: -40.472 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -364.648470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.648470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.648470 (E_RNA) where: Base-Base interactions energy: -10.212 where: short stacking energy: -10.212 Base-Backbone interact. energy: -0.000 local terms energy: -354.436274 where: bonds (distance) C4'-P energy: -88.414 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -76.429 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -364.648470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.648470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.648470 (E_RNA) where: Base-Base interactions energy: -10.212 where: short stacking energy: -10.212 Base-Backbone interact. energy: -0.000 local terms energy: -354.436274 where: bonds (distance) C4'-P energy: -88.414 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -76.429 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -364.648470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.648470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.648470 (E_RNA) where: Base-Base interactions energy: -10.212 where: short stacking energy: -10.212 Base-Backbone interact. energy: -0.000 local terms energy: -354.436274 where: bonds (distance) C4'-P energy: -88.414 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -76.429 tors. eta vs tors. theta energy: -40.472 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -364.648470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.648470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.648470 (E_RNA) where: Base-Base interactions energy: -10.212 where: short stacking energy: -10.212 Base-Backbone interact. energy: -0.000 local terms energy: -354.436274 where: bonds (distance) C4'-P energy: -88.414 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -76.429 tors. eta vs tors. theta energy: -40.472 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -364.648470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.648470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.648470 (E_RNA) where: Base-Base interactions energy: -10.212 where: short stacking energy: -10.212 Base-Backbone interact. energy: -0.000 local terms energy: -354.436274 where: bonds (distance) C4'-P energy: -88.414 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -76.429 tors. eta vs tors. theta energy: -40.472 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -364.648470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.648470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.648470 (E_RNA) where: Base-Base interactions energy: -10.212 where: short stacking energy: -10.212 Base-Backbone interact. energy: -0.000 local terms energy: -354.436274 where: bonds (distance) C4'-P energy: -88.414 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -76.429 tors. eta vs tors. theta energy: -40.472 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -364.648470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.648470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.648470 (E_RNA) where: Base-Base interactions energy: -10.212 where: short stacking energy: -10.212 Base-Backbone interact. energy: -0.000 local terms energy: -354.436274 where: bonds (distance) C4'-P energy: -88.414 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -76.429 tors. eta vs tors. theta energy: -40.472 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -364.648470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.648470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.648470 (E_RNA) where: Base-Base interactions energy: -10.212 where: short stacking energy: -10.212 Base-Backbone interact. energy: -0.000 local terms energy: -354.436274 where: bonds (distance) C4'-P energy: -88.414 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -76.429 tors. eta vs tors. theta energy: -40.472 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -500.818092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.818092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.818092 (E_RNA) where: Base-Base interactions energy: -216.460 where: short stacking energy: -189.478 Base-Backbone interact. energy: -1.845 local terms energy: -282.512449 where: bonds (distance) C4'-P energy: -61.929 bonds (distance) P-C4' energy: -66.839 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -59.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -430.955470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.955470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.955470 (E_RNA) where: Base-Base interactions energy: -191.671 where: short stacking energy: -178.397 Base-Backbone interact. energy: -0.375 local terms energy: -238.909988 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -30.863 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -403.793517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.793517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.793517 (E_RNA) where: Base-Base interactions energy: -158.835 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.082 local terms energy: -244.876868 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -61.390 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -35.669 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -408.433691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.433691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.433691 (E_RNA) where: Base-Base interactions energy: -160.262 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.144 local terms energy: -248.027219 where: bonds (distance) C4'-P energy: -61.516 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -364.020161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.020161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.020161 (E_RNA) where: Base-Base interactions energy: -10.212 where: short stacking energy: -10.212 Base-Backbone interact. energy: -0.000 local terms energy: -353.807964 where: bonds (distance) C4'-P energy: -88.298 bonds (distance) P-C4' energy: -82.301 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -76.354 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -365.279938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.279938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.279938 (E_RNA) where: Base-Base interactions energy: -33.687 where: short stacking energy: -33.687 Base-Backbone interact. energy: -0.000 local terms energy: -331.592713 where: bonds (distance) C4'-P energy: -73.695 bonds (distance) P-C4' energy: -72.440 flat angles C4'-P-C4' energy: -72.285 flat angles P-C4'-P energy: -71.881 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -364.057404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.057404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.057404 (E_RNA) where: Base-Base interactions energy: -10.212 where: short stacking energy: -10.212 Base-Backbone interact. energy: -0.000 local terms energy: -353.845206 where: bonds (distance) C4'-P energy: -88.298 bonds (distance) P-C4' energy: -82.301 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -76.391 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -364.057404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.057404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.057404 (E_RNA) where: Base-Base interactions energy: -10.212 where: short stacking energy: -10.212 Base-Backbone interact. energy: -0.000 local terms energy: -353.845206 where: bonds (distance) C4'-P energy: -88.298 bonds (distance) P-C4' energy: -82.301 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -76.391 tors. eta vs tors. theta energy: -40.625 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -364.057404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.057404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.057404 (E_RNA) where: Base-Base interactions energy: -10.212 where: short stacking energy: -10.212 Base-Backbone interact. energy: -0.000 local terms energy: -353.845206 where: bonds (distance) C4'-P energy: -88.298 bonds (distance) P-C4' energy: -82.301 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -76.391 tors. eta vs tors. theta energy: -40.625 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -364.057404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.057404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.057404 (E_RNA) where: Base-Base interactions energy: -10.212 where: short stacking energy: -10.212 Base-Backbone interact. energy: -0.000 local terms energy: -353.845206 where: bonds (distance) C4'-P energy: -88.298 bonds (distance) P-C4' energy: -82.301 flat angles C4'-P-C4' energy: -66.229 flat angles P-C4'-P energy: -76.391 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -533.516538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.516538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.516538 (E_RNA) where: Base-Base interactions energy: -256.888 where: short stacking energy: -206.434 Base-Backbone interact. energy: -1.978 local terms energy: -274.650511 where: bonds (distance) C4'-P energy: -62.056 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -63.218 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -485.494608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.494608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.494608 (E_RNA) where: Base-Base interactions energy: -242.084 where: short stacking energy: -208.131 Base-Backbone interact. energy: -0.389 local terms energy: -243.021700 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -44.420 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -438.976818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.976818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.976818 (E_RNA) where: Base-Base interactions energy: -188.804 where: short stacking energy: -184.374 Base-Backbone interact. energy: 0.970 local terms energy: -251.142666 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -68.203 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -39.087 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -455.783366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.783366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.783366 (E_RNA) where: Base-Base interactions energy: -224.004 where: short stacking energy: -154.075 Base-Backbone interact. energy: -1.105 local terms energy: -230.674527 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -369.855714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.855714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.855714 (E_RNA) where: Base-Base interactions energy: -145.130 where: short stacking energy: -129.803 Base-Backbone interact. energy: -0.440 local terms energy: -224.286000 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -46.695 tors. eta vs tors. theta energy: -19.072 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: 3 Temperature: 1.150000 Total energy: -335.635855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.635855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.635855 (E_RNA) where: Base-Base interactions energy: -142.363 where: short stacking energy: -93.871 Base-Backbone interact. energy: -1.585 local terms energy: -191.688310 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -60.289 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -295.508331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.508331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.508331 (E_RNA) where: Base-Base interactions energy: -122.774 where: short stacking energy: -90.579 Base-Backbone interact. energy: -0.480 local terms energy: -172.254388 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -4.705 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -289.097513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.097513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.097513 (E_RNA) where: Base-Base interactions energy: -90.462 where: short stacking energy: -75.190 Base-Backbone interact. energy: 1.972 local terms energy: -200.607896 where: bonds (distance) C4'-P energy: -62.743 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -64.212 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -4.659 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -253.854109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.854109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.854109 (E_RNA) where: Base-Base interactions energy: -106.771 where: short stacking energy: -83.599 Base-Backbone interact. energy: -2.265 local terms energy: -144.818606 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: 8.454 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -238.951102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.951102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.951102 (E_RNA) where: Base-Base interactions energy: -61.740 where: short stacking energy: -57.177 Base-Backbone interact. energy: 0.571 local terms energy: -177.781999 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: 2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -544.927211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.927211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.927211 (E_RNA) where: Base-Base interactions energy: -265.909 where: short stacking energy: -227.497 Base-Backbone interact. energy: -0.159 local terms energy: -278.859429 where: bonds (distance) C4'-P energy: -58.602 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -61.552 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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -503.091474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.091474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.091474 (E_RNA) where: Base-Base interactions energy: -252.385 where: short stacking energy: -181.014 Base-Backbone interact. energy: -1.232 local terms energy: -249.474223 where: bonds (distance) C4'-P energy: -59.898 bonds (distance) P-C4' energy: -60.874 flat angles C4'-P-C4' energy: -58.477 flat angles P-C4'-P energy: -35.321 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -493.503796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.503796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.503796 (E_RNA) where: Base-Base interactions energy: -241.723 where: short stacking energy: -165.564 Base-Backbone interact. energy: -3.135 local terms energy: -248.645964 where: bonds (distance) C4'-P energy: -61.650 bonds (distance) P-C4' energy: -62.538 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -415.617548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.617548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.617548 (E_RNA) where: Base-Base interactions energy: -184.713 where: short stacking energy: -158.391 Base-Backbone interact. energy: 0.509 local terms energy: -231.413451 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -29.615 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: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -428.087509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.087509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.087509 (E_RNA) where: Base-Base interactions energy: -194.115 where: short stacking energy: -145.316 Base-Backbone interact. energy: -0.675 local terms energy: -233.297288 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -65.042 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -365.008925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.008925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.008925 (E_RNA) where: Base-Base interactions energy: -166.559 where: short stacking energy: -104.686 Base-Backbone interact. energy: -1.400 local terms energy: -197.050436 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -14.276 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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -365.394606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.394606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.394606 (E_RNA) where: Base-Base interactions energy: -180.760 where: short stacking energy: -95.811 Base-Backbone interact. energy: -2.716 local terms energy: -181.918238 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -5.285 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -302.599800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.599800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.599800 (E_RNA) where: Base-Base interactions energy: -148.560 where: short stacking energy: -97.950 Base-Backbone interact. energy: -1.356 local terms energy: -152.684021 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -9.346 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -263.139830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.139830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.139830 (E_RNA) where: Base-Base interactions energy: -89.347 where: short stacking energy: -72.634 Base-Backbone interact. energy: -1.623 local terms energy: -172.170322 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: 0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -234.556452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.556452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.556452 (E_RNA) where: Base-Base interactions energy: -73.805 where: short stacking energy: -58.727 Base-Backbone interact. energy: 3.207 local terms energy: -163.957552 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: 1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -589.428009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.428009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.428009 (E_RNA) where: Base-Base interactions energy: -299.404 where: short stacking energy: -256.356 Base-Backbone interact. energy: -0.947 local terms energy: -289.076800 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -58.294 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -79.941 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -584.268656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.268656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.268656 (E_RNA) where: Base-Base interactions energy: -332.849 where: short stacking energy: -203.883 Base-Backbone interact. energy: -0.481 local terms energy: -250.938113 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -38.221 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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -514.522784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.522784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.522784 (E_RNA) where: Base-Base interactions energy: -271.046 where: short stacking energy: -177.859 Base-Backbone interact. energy: -0.472 local terms energy: -243.004420 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -40.406 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: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -490.129770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.129770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.129770 (E_RNA) where: Base-Base interactions energy: -242.977 where: short stacking energy: -150.432 Base-Backbone interact. energy: -3.742 local terms energy: -243.411341 where: bonds (distance) C4'-P energy: -58.995 bonds (distance) P-C4' energy: -57.660 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -383.258795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.258795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.258795 (E_RNA) where: Base-Base interactions energy: -174.618 where: short stacking energy: -116.331 Base-Backbone interact. energy: -2.179 local terms energy: -206.461756 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -24.332 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: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -381.319246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.319246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.319246 (E_RNA) where: Base-Base interactions energy: -185.339 where: short stacking energy: -122.937 Base-Backbone interact. energy: -0.416 local terms energy: -195.564464 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -10.446 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: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -329.502880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.502880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.502880 (E_RNA) where: Base-Base interactions energy: -123.016 where: short stacking energy: -95.611 Base-Backbone interact. energy: 0.599 local terms energy: -207.085478 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -61.395 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -12.391 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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -274.392968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.392968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.392968 (E_RNA) where: Base-Base interactions energy: -94.646 where: short stacking energy: -75.342 Base-Backbone interact. energy: -0.723 local terms energy: -179.023935 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -58.264 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: 2.924 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -271.769404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.769404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.769404 (E_RNA) where: Base-Base interactions energy: -133.533 where: short stacking energy: -75.993 Base-Backbone interact. energy: -1.286 local terms energy: -136.950542 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -57.150 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: 22.233 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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -246.764889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.764889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.764889 (E_RNA) where: Base-Base interactions energy: -77.530 where: short stacking energy: -52.139 Base-Backbone interact. energy: -1.774 local terms energy: -167.461245 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: 16.854 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: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -679.339414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.339414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.339414 (E_RNA) where: Base-Base interactions energy: -405.254 where: short stacking energy: -215.885 Base-Backbone interact. energy: -0.698 local terms energy: -273.386724 where: bonds (distance) C4'-P energy: -64.032 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -42.427 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -545.590513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.590513 (E_RNA) where: Base-Base interactions energy: -264.819 where: short stacking energy: -217.819 Base-Backbone interact. energy: -0.858 local terms energy: -279.913431 where: bonds (distance) C4'-P energy: -66.312 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -61.098 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: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -529.345103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.345103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.345103 (E_RNA) where: Base-Base interactions energy: -291.884 where: short stacking energy: -183.117 Base-Backbone interact. energy: -0.431 local terms energy: -237.030674 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -62.192 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -31.134 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: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -498.879886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.879886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.879886 (E_RNA) where: Base-Base interactions energy: -263.822 where: short stacking energy: -164.777 Base-Backbone interact. energy: 0.934 local terms energy: -235.992367 where: bonds (distance) C4'-P energy: -61.558 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -33.377 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: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -409.154467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.154467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.154467 (E_RNA) where: Base-Base interactions energy: -205.312 where: short stacking energy: -123.492 Base-Backbone interact. energy: -1.643 local terms energy: -202.200415 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -61.792 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -9.719 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: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -408.306489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.306489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.306489 (E_RNA) where: Base-Base interactions energy: -205.453 where: short stacking energy: -112.121 Base-Backbone interact. energy: -1.469 local terms energy: -201.384182 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -55.986 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -15.675 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: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -320.106549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.106549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.106549 (E_RNA) where: Base-Base interactions energy: -129.921 where: short stacking energy: -100.475 Base-Backbone interact. energy: -0.104 local terms energy: -190.081632 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -9.928 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: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -313.151806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.151806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.151806 (E_RNA) where: Base-Base interactions energy: -146.664 where: short stacking energy: -102.347 Base-Backbone interact. energy: 0.637 local terms energy: -167.124842 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -294.750665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.750665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.750665 (E_RNA) where: Base-Base interactions energy: -108.979 where: short stacking energy: -73.333 Base-Backbone interact. energy: 0.849 local terms energy: -186.621295 where: bonds (distance) C4'-P energy: -59.952 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: 5.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -291.164064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.164064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.164064 (E_RNA) where: Base-Base interactions energy: -125.093 where: short stacking energy: -86.242 Base-Backbone interact. energy: 0.892 local terms energy: -166.963833 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -6.971 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: 7 Temperature: 0.900000 Total energy: -682.125040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.125040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.125040 (E_RNA) where: Base-Base interactions energy: -411.619 where: short stacking energy: -199.218 Base-Backbone interact. energy: -1.962 local terms energy: -268.544126 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -58.906 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -53.307 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: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -605.423954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.423954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.423954 (E_RNA) where: Base-Base interactions energy: -329.988 where: short stacking energy: -221.525 Base-Backbone interact. energy: -0.165 local terms energy: -275.270684 where: bonds (distance) C4'-P energy: -61.441 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -58.887 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -510.777428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.777428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.777428 (E_RNA) where: Base-Base interactions energy: -251.755 where: short stacking energy: -184.188 Base-Backbone interact. energy: -0.468 local terms energy: -258.554763 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -62.732 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -47.561 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: 7 Temperature: 1.050000 Total energy: -468.055681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.055681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.055681 (E_RNA) where: Base-Base interactions energy: -255.889 where: short stacking energy: -167.912 Base-Backbone interact. energy: 1.144 local terms energy: -213.311136 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -26.825 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: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -413.734978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.734978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.734978 (E_RNA) where: Base-Base interactions energy: -210.323 where: short stacking energy: -132.017 Base-Backbone interact. energy: -0.723 local terms energy: -202.688720 where: bonds (distance) C4'-P energy: -57.588 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -34.442 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: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -463.213078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.213078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.213078 (E_RNA) where: Base-Base interactions energy: -241.969 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.221 local terms energy: -221.023656 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -41.340 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: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -293.005643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.005643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.005643 (E_RNA) where: Base-Base interactions energy: -106.045 where: short stacking energy: -94.657 Base-Backbone interact. energy: -1.356 local terms energy: -185.604557 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -61.413 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -4.240 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: 7 Temperature: 1.250000 Total energy: -277.109772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.109772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.109772 (E_RNA) where: Base-Base interactions energy: -105.241 where: short stacking energy: -84.729 Base-Backbone interact. energy: 0.100 local terms energy: -171.968297 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -21.223 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -259.441985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.441985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.441985 (E_RNA) where: Base-Base interactions energy: -83.759 where: short stacking energy: -77.397 Base-Backbone interact. energy: 1.337 local terms energy: -177.019915 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -2.903 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -282.458883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.458883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.458883 (E_RNA) where: Base-Base interactions energy: -123.345 where: short stacking energy: -90.534 Base-Backbone interact. energy: -0.502 local terms energy: -158.611734 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -11.349 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -675.839228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.839228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.839228 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -238.875 Base-Backbone interact. energy: -0.979 local terms energy: -269.706816 where: bonds (distance) C4'-P energy: -59.745 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -62.781 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: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -665.491110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.491110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.491110 (E_RNA) where: Base-Base interactions energy: -402.240 where: short stacking energy: -214.513 Base-Backbone interact. energy: -0.246 local terms energy: -263.004625 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -64.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -530.089263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.089263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.089263 (E_RNA) where: Base-Base interactions energy: -283.692 where: short stacking energy: -203.842 Base-Backbone interact. energy: 1.364 local terms energy: -247.761835 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -58.640 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -55.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -466.158203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.158203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.158203 (E_RNA) where: Base-Base interactions energy: -233.544 where: short stacking energy: -154.757 Base-Backbone interact. energy: -1.116 local terms energy: -231.497796 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -26.681 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: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -478.192303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.192303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.192303 (E_RNA) where: Base-Base interactions energy: -259.752 where: short stacking energy: -137.027 Base-Backbone interact. energy: -1.514 local terms energy: -216.926373 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -61.123 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -20.639 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: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -457.823053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.823053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.823053 (E_RNA) where: Base-Base interactions energy: -246.127 where: short stacking energy: -154.300 Base-Backbone interact. energy: -1.430 local terms energy: -210.266026 where: bonds (distance) C4'-P energy: -54.999 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -20.995 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: 8 Temperature: 1.200000 Total energy: -307.815867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.815867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.815867 (E_RNA) where: Base-Base interactions energy: -118.960 where: short stacking energy: -104.745 Base-Backbone interact. energy: -0.284 local terms energy: -188.571846 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -280.642206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.642206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.642206 (E_RNA) where: Base-Base interactions energy: -105.451 where: short stacking energy: -82.791 Base-Backbone interact. energy: 0.265 local terms energy: -175.456376 where: bonds (distance) C4'-P energy: -58.190 bonds (distance) P-C4' energy: -57.010 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: 4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -253.387667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.387667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.387667 (E_RNA) where: Base-Base interactions energy: -94.368 where: short stacking energy: -79.104 Base-Backbone interact. energy: -1.192 local terms energy: -157.827415 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -26.473 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: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -278.432253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.432253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.432253 (E_RNA) where: Base-Base interactions energy: -126.270 where: short stacking energy: -86.546 Base-Backbone interact. energy: 2.760 local terms energy: -154.921895 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -730.529166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.529166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.529166 (E_RNA) where: Base-Base interactions energy: -458.886 where: short stacking energy: -225.615 Base-Backbone interact. energy: -1.681 local terms energy: -269.961809 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -60.184 flat angles C4'-P-C4' energy: -63.003 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -63.926 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: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -708.998140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.998140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.998140 (E_RNA) where: Base-Base interactions energy: -417.296 where: short stacking energy: -235.693 Base-Backbone interact. energy: -0.870 local terms energy: -290.832353 where: bonds (distance) C4'-P energy: -61.207 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -63.086 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -63.235 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -508.161764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.161764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.161764 (E_RNA) where: Base-Base interactions energy: -255.009 where: short stacking energy: -201.626 Base-Backbone interact. energy: -2.166 local terms energy: -250.986883 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -58.634 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -56.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -544.776416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.776416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.776416 (E_RNA) where: Base-Base interactions energy: -330.323 where: short stacking energy: -165.998 Base-Backbone interact. energy: 1.822 local terms energy: -216.275368 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -463.151773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.151773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.151773 (E_RNA) where: Base-Base interactions energy: -227.230 where: short stacking energy: -128.070 Base-Backbone interact. energy: -1.097 local terms energy: -234.825487 where: bonds (distance) C4'-P energy: -63.277 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -27.741 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: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -459.755350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.755350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.755350 (E_RNA) where: Base-Base interactions energy: -235.680 where: short stacking energy: -127.400 Base-Backbone interact. energy: 0.230 local terms energy: -224.305358 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -61.021 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -307.511794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.511794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.511794 (E_RNA) where: Base-Base interactions energy: -137.492 where: short stacking energy: -113.163 Base-Backbone interact. energy: 2.209 local terms energy: -172.229112 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -2.107 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: 9 Temperature: 1.250000 Total energy: -274.954898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.954898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.954898 (E_RNA) where: Base-Base interactions energy: -87.916 where: short stacking energy: -80.421 Base-Backbone interact. energy: -0.213 local terms energy: -186.826094 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -58.898 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: 1.480 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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -242.229398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.229398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.229398 (E_RNA) where: Base-Base interactions energy: -82.602 where: short stacking energy: -70.201 Base-Backbone interact. energy: -2.841 local terms energy: -156.786613 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: 10.737 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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -277.773546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.773546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.773546 (E_RNA) where: Base-Base interactions energy: -122.204 where: short stacking energy: -72.905 Base-Backbone interact. energy: -1.284 local terms energy: -154.285847 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: 6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -725.131422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.131422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.131422 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -235.851 Base-Backbone interact. energy: -0.717 local terms energy: -293.082763 where: bonds (distance) C4'-P energy: -64.126 bonds (distance) P-C4' energy: -63.498 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -44.757 tors. eta vs tors. theta energy: -62.894 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: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -715.805123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.805123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.805123 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -211.471 Base-Backbone interact. energy: -2.941 local terms energy: -275.902832 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -63.648 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -533.985777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.985777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.985777 (E_RNA) where: Base-Base interactions energy: -320.356 where: short stacking energy: -152.345 Base-Backbone interact. energy: -0.129 local terms energy: -213.500684 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -22.581 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: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -540.146231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.146231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.146231 (E_RNA) where: Base-Base interactions energy: -303.148 where: short stacking energy: -158.689 Base-Backbone interact. energy: 0.061 local terms energy: -237.059668 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -62.757 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -585.068664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.068664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.068664 (E_RNA) where: Base-Base interactions energy: -368.067 where: short stacking energy: -177.398 Base-Backbone interact. energy: -3.081 local terms energy: -213.920111 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -462.764437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.764437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.764437 (E_RNA) where: Base-Base interactions energy: -258.520 where: short stacking energy: -136.497 Base-Backbone interact. energy: -0.524 local terms energy: -203.720862 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -32.113 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: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -384.079232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.079232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.079232 (E_RNA) where: Base-Base interactions energy: -178.588 where: short stacking energy: -107.351 Base-Backbone interact. energy: -1.756 local terms energy: -203.735033 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -11.507 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: 10 Temperature: 1.250000 Total energy: -273.292205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.292205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.292205 (E_RNA) where: Base-Base interactions energy: -119.301 where: short stacking energy: -87.611 Base-Backbone interact. energy: -1.452 local terms energy: -152.539384 where: bonds (distance) C4'-P energy: -58.010 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: 3.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -282.870325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.870325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.870325 (E_RNA) where: Base-Base interactions energy: -105.217 where: short stacking energy: -78.976 Base-Backbone interact. energy: 2.777 local terms energy: -180.430813 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: 3.567 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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -248.344509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.344509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.344509 (E_RNA) where: Base-Base interactions energy: -93.743 where: short stacking energy: -58.365 Base-Backbone interact. energy: 0.048 local terms energy: -154.649297 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: 16.942 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: 11 Temperature: 0.900000 Total energy: -777.806026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.806026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.806026 (E_RNA) where: Base-Base interactions energy: -494.441 where: short stacking energy: -251.204 Base-Backbone interact. energy: 3.039 local terms energy: -286.403652 where: bonds (distance) C4'-P energy: -60.522 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -63.975 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -60.436 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: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -716.439146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.439146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.439146 (E_RNA) where: Base-Base interactions energy: -450.887 where: short stacking energy: -222.204 Base-Backbone interact. energy: -1.471 local terms energy: -264.081523 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -59.347 flat angles P-C4'-P energy: -46.622 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -609.627994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.627994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627994 (E_RNA) where: Base-Base interactions energy: -383.479 where: short stacking energy: -164.657 Base-Backbone interact. energy: -3.647 local terms energy: -222.502230 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -32.875 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: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -577.117294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.117294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.117294 (E_RNA) where: Base-Base interactions energy: -351.610 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.552 local terms energy: -224.955505 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -30.291 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: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -514.690376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.690376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.690376 (E_RNA) where: Base-Base interactions energy: -279.946 where: short stacking energy: -150.313 Base-Backbone interact. energy: 0.268 local terms energy: -235.012016 where: bonds (distance) C4'-P energy: -62.355 bonds (distance) P-C4' energy: -57.758 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -31.546 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: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -452.353937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.353937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.353937 (E_RNA) where: Base-Base interactions energy: -242.977 where: short stacking energy: -144.380 Base-Backbone interact. energy: -2.240 local terms energy: -207.136859 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -27.324 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: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -353.026902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.026902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.026902 (E_RNA) where: Base-Base interactions energy: -153.716 where: short stacking energy: -105.024 Base-Backbone interact. energy: -1.865 local terms energy: -197.445719 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -17.161 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -292.495684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.495684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.495684 (E_RNA) where: Base-Base interactions energy: -119.807 where: short stacking energy: -106.019 Base-Backbone interact. energy: -1.182 local terms energy: -171.506518 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -2.612 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: 11 Temperature: 1.300000 Total energy: -273.625171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.625171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.625171 (E_RNA) where: Base-Base interactions energy: -115.446 where: short stacking energy: -93.788 Base-Backbone interact. energy: 5.241 local terms energy: -163.420352 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -60.975 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -4.437 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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -241.118199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.118199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.118199 (E_RNA) where: Base-Base interactions energy: -93.385 where: short stacking energy: -81.582 Base-Backbone interact. energy: 5.428 local terms energy: -153.161152 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -0.630 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: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -769.997625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.997625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.997625 (E_RNA) where: Base-Base interactions energy: -497.798 where: short stacking energy: -254.948 Base-Backbone interact. energy: 3.760 local terms energy: -275.958781 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -65.048 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -65.975 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: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -694.129451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.129451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.129451 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -232.561 Base-Backbone interact. energy: -1.108 local terms energy: -280.180790 where: bonds (distance) C4'-P energy: -60.876 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -59.480 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -70.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -622.754780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.754780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.754780 (E_RNA) where: Base-Base interactions energy: -376.292 where: short stacking energy: -178.127 Base-Backbone interact. energy: -0.072 local terms energy: -246.391375 where: bonds (distance) C4'-P energy: -61.573 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -45.130 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: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -658.992127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.992127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.992127 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -168.260 Base-Backbone interact. energy: -2.008 local terms energy: -249.652690 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -61.181 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -625.695464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.695464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.695464 (E_RNA) where: Base-Base interactions energy: -369.459 where: short stacking energy: -186.852 Base-Backbone interact. energy: -0.010 local terms energy: -256.226283 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -45.727 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: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -509.701117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.701117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.701117 (E_RNA) where: Base-Base interactions energy: -283.818 where: short stacking energy: -160.719 Base-Backbone interact. energy: -3.477 local terms energy: -222.406269 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -32.293 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: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -342.067745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.067745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.067745 (E_RNA) where: Base-Base interactions energy: -167.609 where: short stacking energy: -111.089 Base-Backbone interact. energy: 1.301 local terms energy: -175.759117 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -6.263 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: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -279.999969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.999969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.999969 (E_RNA) where: Base-Base interactions energy: -121.697 where: short stacking energy: -87.002 Base-Backbone interact. energy: -0.403 local terms energy: -157.900061 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: 5.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -291.197218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.197218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.197218 (E_RNA) where: Base-Base interactions energy: -112.754 where: short stacking energy: -104.079 Base-Backbone interact. energy: -0.032 local terms energy: -178.410669 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -53.515 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -236.965613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.965613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.965613 (E_RNA) where: Base-Base interactions energy: -96.689 where: short stacking energy: -80.928 Base-Backbone interact. energy: -0.851 local terms energy: -139.425736 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: 1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -802.304396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.304396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.304396 (E_RNA) where: Base-Base interactions energy: -502.472 where: short stacking energy: -250.087 Base-Backbone interact. energy: 0.483 local terms energy: -300.315482 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -65.060 flat angles C4'-P-C4' energy: -66.433 flat angles P-C4'-P energy: -46.567 tors. eta vs tors. theta energy: -66.206 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: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -724.338184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.338184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.338184 (E_RNA) where: Base-Base interactions energy: -455.988 where: short stacking energy: -215.916 Base-Backbone interact. energy: -0.602 local terms energy: -267.747882 where: bonds (distance) C4'-P energy: -55.835 bonds (distance) P-C4' energy: -59.489 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -57.578 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -650.869343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.869343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.869343 (E_RNA) where: Base-Base interactions energy: -405.209 where: short stacking energy: -193.345 Base-Backbone interact. energy: -1.758 local terms energy: -243.903031 where: bonds (distance) C4'-P energy: -59.160 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -58.208 flat angles P-C4'-P energy: -23.355 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: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -684.902661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.902661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.902661 (E_RNA) where: Base-Base interactions energy: -413.628 where: short stacking energy: -217.318 Base-Backbone interact. energy: -1.068 local terms energy: -270.207177 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -66.869 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -60.780 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: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -635.059361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.059361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.059361 (E_RNA) where: Base-Base interactions energy: -392.451 where: short stacking energy: -185.672 Base-Backbone interact. energy: -2.022 local terms energy: -240.586319 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -63.468 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -35.130 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: 13 Temperature: 1.150000 Total energy: -544.291797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.291797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.291797 (E_RNA) where: Base-Base interactions energy: -318.898 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.838 local terms energy: -224.555759 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -38.193 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: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -374.996820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.996820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.996820 (E_RNA) where: Base-Base interactions energy: -173.461 where: short stacking energy: -102.290 Base-Backbone interact. energy: -0.320 local terms energy: -201.215909 where: bonds (distance) C4'-P energy: -54.959 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -263.419941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.419941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.419941 (E_RNA) where: Base-Base interactions energy: -93.053 where: short stacking energy: -78.440 Base-Backbone interact. energy: -1.457 local terms energy: -168.909661 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: 7.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -262.053477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.053477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.053477 (E_RNA) where: Base-Base interactions energy: -87.784 where: short stacking energy: -81.052 Base-Backbone interact. energy: -0.241 local terms energy: -174.029212 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -287.157191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.157191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.157191 (E_RNA) where: Base-Base interactions energy: -103.663 where: short stacking energy: -84.565 Base-Backbone interact. energy: -0.874 local terms energy: -182.620754 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -14.062 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: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -788.392451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.392451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.392451 (E_RNA) where: Base-Base interactions energy: -509.062 where: short stacking energy: -269.724 Base-Backbone interact. energy: -2.703 local terms energy: -276.627080 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -70.130 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: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -737.695591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.695591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.695591 (E_RNA) where: Base-Base interactions energy: -448.484 where: short stacking energy: -230.638 Base-Backbone interact. energy: -1.004 local terms energy: -288.206825 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -66.722 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -59.873 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: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -696.158656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.158656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.158656 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -198.409 Base-Backbone interact. energy: -1.574 local terms energy: -257.492307 where: bonds (distance) C4'-P energy: -58.771 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -49.529 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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -607.812800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.812800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812800 (E_RNA) where: Base-Base interactions energy: -365.304 where: short stacking energy: -183.408 Base-Backbone interact. energy: -2.438 local terms energy: -240.070203 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -38.782 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: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -614.785130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.785130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.785130 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -174.404 Base-Backbone interact. energy: -1.772 local terms energy: -213.191619 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -59.139 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -29.353 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: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -582.192919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.192919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.192919 (E_RNA) where: Base-Base interactions energy: -352.964 where: short stacking energy: -173.957 Base-Backbone interact. energy: 1.357 local terms energy: -230.586648 where: bonds (distance) C4'-P energy: -58.994 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -35.640 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: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -352.040488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.040488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.040488 (E_RNA) where: Base-Base interactions energy: -168.194 where: short stacking energy: -105.233 Base-Backbone interact. energy: 1.799 local terms energy: -185.644854 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -7.986 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: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -297.953963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.953963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.953963 (E_RNA) where: Base-Base interactions energy: -120.746 where: short stacking energy: -74.266 Base-Backbone interact. energy: -1.610 local terms energy: -175.597470 where: bonds (distance) C4'-P energy: -53.599 bonds (distance) P-C4' energy: -63.163 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: 0.601 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: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -251.237357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.237357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.237357 (E_RNA) where: Base-Base interactions energy: -80.383 where: short stacking energy: -72.648 Base-Backbone interact. energy: 1.516 local terms energy: -172.371160 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -246.667863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.667863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.667863 (E_RNA) where: Base-Base interactions energy: -79.750 where: short stacking energy: -53.816 Base-Backbone interact. energy: -2.601 local terms energy: -164.316189 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -56.588 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: 16.063 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: 15 Temperature: 0.900000 Total energy: -755.974025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.974025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.974025 (E_RNA) where: Base-Base interactions energy: -469.659 where: short stacking energy: -236.778 Base-Backbone interact. energy: 1.582 local terms energy: -287.896991 where: bonds (distance) C4'-P energy: -58.467 bonds (distance) P-C4' energy: -64.818 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -47.478 tors. eta vs tors. theta energy: -58.284 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: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -775.612083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.612083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.612083 (E_RNA) where: Base-Base interactions energy: -477.407 where: short stacking energy: -241.992 Base-Backbone interact. energy: -0.406 local terms energy: -297.799004 where: bonds (distance) C4'-P energy: -63.637 bonds (distance) P-C4' energy: -62.155 flat angles C4'-P-C4' energy: -62.315 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -770.604542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.604542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.604542 (E_RNA) where: Base-Base interactions energy: -493.625 where: short stacking energy: -244.949 Base-Backbone interact. energy: -1.887 local terms energy: -275.092201 where: bonds (distance) C4'-P energy: -57.864 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -62.204 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -67.466 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: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -694.993634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.993634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.993634 (E_RNA) where: Base-Base interactions energy: -450.929 where: short stacking energy: -209.679 Base-Backbone interact. energy: -1.424 local terms energy: -242.640393 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -50.473 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: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -593.528875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.528875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.528875 (E_RNA) where: Base-Base interactions energy: -358.298 where: short stacking energy: -179.524 Base-Backbone interact. energy: -2.101 local terms energy: -233.129713 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -42.873 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: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -595.061079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.061079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.061079 (E_RNA) where: Base-Base interactions energy: -359.597 where: short stacking energy: -173.237 Base-Backbone interact. energy: -1.018 local terms energy: -234.446254 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -41.737 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: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -295.729124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.729124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.729124 (E_RNA) where: Base-Base interactions energy: -108.437 where: short stacking energy: -103.460 Base-Backbone interact. energy: -0.687 local terms energy: -186.605517 where: bonds (distance) C4'-P energy: -58.515 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -13.634 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: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -288.875581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.875581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.875581 (E_RNA) where: Base-Base interactions energy: -118.886 where: short stacking energy: -95.990 Base-Backbone interact. energy: 4.397 local terms energy: -174.385854 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: 1.364 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -258.974318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.974318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.974318 (E_RNA) where: Base-Base interactions energy: -109.019 where: short stacking energy: -96.751 Base-Backbone interact. energy: 0.978 local terms energy: -150.932946 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: 3.653 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -241.310693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.310693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.310693 (E_RNA) where: Base-Base interactions energy: -77.027 where: short stacking energy: -64.354 Base-Backbone interact. energy: -1.267 local terms energy: -163.016314 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: 10.816 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: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -798.793003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.793003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.793003 (E_RNA) where: Base-Base interactions energy: -494.878 where: short stacking energy: -255.892 Base-Backbone interact. energy: -1.739 local terms energy: -302.175329 where: bonds (distance) C4'-P energy: -63.229 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -62.349 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -76.607 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: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -735.781876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.781876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.781876 (E_RNA) where: Base-Base interactions energy: -475.320 where: short stacking energy: -233.534 Base-Backbone interact. energy: -1.000 local terms energy: -259.462628 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -59.736 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -54.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -736.783923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.783923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.783923 (E_RNA) where: Base-Base interactions energy: -458.279 where: short stacking energy: -230.900 Base-Backbone interact. energy: -2.669 local terms energy: -275.835752 where: bonds (distance) C4'-P energy: -64.884 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -62.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -705.001953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.001953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.001953 (E_RNA) where: Base-Base interactions energy: -453.384 where: short stacking energy: -214.296 Base-Backbone interact. energy: -0.892 local terms energy: -250.725933 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -55.856 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: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -669.009960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.009960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.009960 (E_RNA) where: Base-Base interactions energy: -413.405 where: short stacking energy: -192.394 Base-Backbone interact. energy: 1.021 local terms energy: -256.625785 where: bonds (distance) C4'-P energy: -56.726 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -47.785 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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -528.734579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.734579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.734579 (E_RNA) where: Base-Base interactions energy: -296.458 where: short stacking energy: -136.011 Base-Backbone interact. energy: -0.635 local terms energy: -231.642022 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -307.754381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.754381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.754381 (E_RNA) where: Base-Base interactions energy: -136.151 where: short stacking energy: -93.660 Base-Backbone interact. energy: 1.568 local terms energy: -173.171106 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: 5.581 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: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -277.373851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.373851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.373851 (E_RNA) where: Base-Base interactions energy: -93.493 where: short stacking energy: -84.554 Base-Backbone interact. energy: -0.991 local terms energy: -182.890140 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -9.300 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: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -271.365514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.365514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.365514 (E_RNA) where: Base-Base interactions energy: -120.692 where: short stacking energy: -81.863 Base-Backbone interact. energy: 1.238 local terms energy: -151.911510 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: 5.770 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: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -230.663422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.663422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.663422 (E_RNA) where: Base-Base interactions energy: -81.179 where: short stacking energy: -62.892 Base-Backbone interact. energy: 0.153 local terms energy: -149.637822 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: 9.935 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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -786.376141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.376141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.376141 (E_RNA) where: Base-Base interactions energy: -495.251 where: short stacking energy: -240.303 Base-Backbone interact. energy: -1.691 local terms energy: -289.434288 where: bonds (distance) C4'-P energy: -58.828 bonds (distance) P-C4' energy: -68.444 flat angles C4'-P-C4' energy: -60.405 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -62.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -754.343508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.343508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.343508 (E_RNA) where: Base-Base interactions energy: -475.166 where: short stacking energy: -241.691 Base-Backbone interact. energy: -0.700 local terms energy: -278.477403 where: bonds (distance) C4'-P energy: -56.772 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -67.258 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: 17 Temperature: 1.000000 Total energy: -693.053983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.053983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.053983 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -238.816 Base-Backbone interact. energy: -0.735 local terms energy: -274.398934 where: bonds (distance) C4'-P energy: -64.267 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -728.095817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.095817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.095817 (E_RNA) where: Base-Base interactions energy: -475.915 where: short stacking energy: -218.912 Base-Backbone interact. energy: 0.240 local terms energy: -252.420435 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -61.451 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -60.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -700.495690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.495690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.495690 (E_RNA) where: Base-Base interactions energy: -477.698 where: short stacking energy: -224.276 Base-Backbone interact. energy: -1.066 local terms energy: -221.731272 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -56.745 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: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -507.522123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.522123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.522123 (E_RNA) where: Base-Base interactions energy: -296.493 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.733 local terms energy: -210.295707 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -328.391057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.391057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.391057 (E_RNA) where: Base-Base interactions energy: -143.132 where: short stacking energy: -94.696 Base-Backbone interact. energy: -1.573 local terms energy: -183.686882 where: bonds (distance) C4'-P energy: -54.841 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -32.373 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -290.786862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.786862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.786862 (E_RNA) where: Base-Base interactions energy: -119.022 where: short stacking energy: -92.259 Base-Backbone interact. energy: 1.720 local terms energy: -173.485167 where: bonds (distance) C4'-P energy: -57.500 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: 2.205 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: 17 Temperature: 1.300000 Total energy: -269.655936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.655936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.655936 (E_RNA) where: Base-Base interactions energy: -107.144 where: short stacking energy: -86.196 Base-Backbone interact. energy: -0.224 local terms energy: -162.287942 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: 7.681 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: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -244.244182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.244182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.244182 (E_RNA) where: Base-Base interactions energy: -89.885 where: short stacking energy: -62.259 Base-Backbone interact. energy: 2.300 local terms energy: -156.659332 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: 10.271 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -782.146463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.146463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.146463 (E_RNA) where: Base-Base interactions energy: -487.501 where: short stacking energy: -252.343 Base-Backbone interact. energy: -1.210 local terms energy: -293.435464 where: bonds (distance) C4'-P energy: -63.919 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -66.051 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: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -797.840987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.840987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.840987 (E_RNA) where: Base-Base interactions energy: -506.528 where: short stacking energy: -254.125 Base-Backbone interact. energy: -0.632 local terms energy: -290.680596 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -62.464 flat angles C4'-P-C4' energy: -64.744 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -70.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -771.775721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.775721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.775721 (E_RNA) where: Base-Base interactions energy: -522.734 where: short stacking energy: -226.377 Base-Backbone interact. energy: -0.753 local terms energy: -248.288434 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -62.793 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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -651.461952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.461952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.461952 (E_RNA) where: Base-Base interactions energy: -407.561 where: short stacking energy: -219.140 Base-Backbone interact. energy: -0.189 local terms energy: -243.711579 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -53.244 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: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -682.520803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.520803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.520803 (E_RNA) where: Base-Base interactions energy: -430.028 where: short stacking energy: -190.563 Base-Backbone interact. energy: -1.685 local terms energy: -250.808052 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -42.609 tors. eta vs tors. theta energy: -50.087 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: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -509.385703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.385703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.385703 (E_RNA) where: Base-Base interactions energy: -300.948 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.078 local terms energy: -208.359493 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -26.191 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: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -293.035532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.035532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.035532 (E_RNA) where: Base-Base interactions energy: -117.219 where: short stacking energy: -103.855 Base-Backbone interact. energy: 1.077 local terms energy: -176.893931 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -25.767 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: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -299.931407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.931407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.931407 (E_RNA) where: Base-Base interactions energy: -109.581 where: short stacking energy: -99.863 Base-Backbone interact. energy: -2.327 local terms energy: -188.023372 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -30.906 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -268.244328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.244328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.244328 (E_RNA) where: Base-Base interactions energy: -105.046 where: short stacking energy: -77.263 Base-Backbone interact. energy: -0.126 local terms energy: -163.072006 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: 2.530 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: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -250.856188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.856188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.856188 (E_RNA) where: Base-Base interactions energy: -80.792 where: short stacking energy: -61.157 Base-Backbone interact. energy: 3.981 local terms energy: -174.045783 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: 5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -811.947698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.947698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.947698 (E_RNA) where: Base-Base interactions energy: -534.554 where: short stacking energy: -258.088 Base-Backbone interact. energy: 1.726 local terms energy: -279.120418 where: bonds (distance) C4'-P energy: -52.761 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -48.943 tors. eta vs tors. theta energy: -63.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -858.041896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.041896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.041896 (E_RNA) where: Base-Base interactions energy: -575.702 where: short stacking energy: -263.886 Base-Backbone interact. energy: -0.647 local terms energy: -281.692996 where: bonds (distance) C4'-P energy: -57.013 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -60.104 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -66.680 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: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -781.031086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.031086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.031086 (E_RNA) where: Base-Base interactions energy: -514.048 where: short stacking energy: -248.615 Base-Backbone interact. energy: -0.674 local terms energy: -266.310000 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -63.633 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: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -711.958691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.958691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.958691 (E_RNA) where: Base-Base interactions energy: -472.813 where: short stacking energy: -223.810 Base-Backbone interact. energy: -1.995 local terms energy: -237.151183 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -54.453 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: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -576.944293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.944293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.944293 (E_RNA) where: Base-Base interactions energy: -370.431 where: short stacking energy: -175.162 Base-Backbone interact. energy: -0.800 local terms energy: -205.713103 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -497.587571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.587571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.587571 (E_RNA) where: Base-Base interactions energy: -287.705 where: short stacking energy: -141.525 Base-Backbone interact. energy: -0.718 local terms energy: -209.164914 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -63.338 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -20.544 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: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -363.063632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.063632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.063632 (E_RNA) where: Base-Base interactions energy: -164.288 where: short stacking energy: -128.567 Base-Backbone interact. energy: -0.719 local terms energy: -198.056772 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -20.831 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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -295.231083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.231083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.231083 (E_RNA) where: Base-Base interactions energy: -115.565 where: short stacking energy: -99.084 Base-Backbone interact. energy: 3.616 local terms energy: -183.281460 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -267.206169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.206169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.206169 (E_RNA) where: Base-Base interactions energy: -97.744 where: short stacking energy: -78.407 Base-Backbone interact. energy: -0.829 local terms energy: -168.632536 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: 0.977 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: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -237.597345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.597345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.597345 (E_RNA) where: Base-Base interactions energy: -95.280 where: short stacking energy: -81.715 Base-Backbone interact. energy: -0.179 local terms energy: -142.137964 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: 6.169 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: 20 Temperature: 0.900000 Total energy: -873.417858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.417858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.417858 (E_RNA) where: Base-Base interactions energy: -575.383 where: short stacking energy: -274.498 Base-Backbone interact. energy: -2.182 local terms energy: -295.852956 where: bonds (distance) C4'-P energy: -59.099 bonds (distance) P-C4' energy: -62.050 flat angles C4'-P-C4' energy: -60.373 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -70.338 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -812.231346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.231346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.231346 (E_RNA) where: Base-Base interactions energy: -521.379 where: short stacking energy: -247.162 Base-Backbone interact. energy: 0.671 local terms energy: -291.523133 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -61.534 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -46.252 tors. eta vs tors. theta energy: -71.730 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: 20 Temperature: 1.000000 Total energy: -802.108088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.108088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.108088 (E_RNA) where: Base-Base interactions energy: -520.248 where: short stacking energy: -248.686 Base-Backbone interact. energy: 1.253 local terms energy: -283.113091 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -61.311 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -62.875 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: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -711.704869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.704869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.704869 (E_RNA) where: Base-Base interactions energy: -447.666 where: short stacking energy: -222.528 Base-Backbone interact. energy: 2.718 local terms energy: -266.755992 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -59.294 flat angles P-C4'-P energy: -43.574 tors. eta vs tors. theta energy: -60.115 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: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -671.876357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.876357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.876357 (E_RNA) where: Base-Base interactions energy: -446.807 where: short stacking energy: -198.140 Base-Backbone interact. energy: -3.089 local terms energy: -221.980876 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -475.436503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.436503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.436503 (E_RNA) where: Base-Base interactions energy: -265.336 where: short stacking energy: -151.944 Base-Backbone interact. energy: -1.391 local terms energy: -208.709100 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -29.854 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: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -305.933731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.933731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.933731 (E_RNA) where: Base-Base interactions energy: -110.128 where: short stacking energy: -101.856 Base-Backbone interact. energy: -0.676 local terms energy: -195.129941 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -8.028 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: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -297.193967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.193967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.193967 (E_RNA) where: Base-Base interactions energy: -121.978 where: short stacking energy: -101.208 Base-Backbone interact. energy: -1.269 local terms energy: -173.946367 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -9.135 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: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -264.391459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.391459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.391459 (E_RNA) where: Base-Base interactions energy: -109.127 where: short stacking energy: -80.599 Base-Backbone interact. energy: 2.816 local terms energy: -158.080616 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: 6.904 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: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -243.213929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.213929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.213929 (E_RNA) where: Base-Base interactions energy: -77.398 where: short stacking energy: -64.589 Base-Backbone interact. energy: -1.388 local terms energy: -164.427395 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: 5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -878.536335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.536335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.536335 (E_RNA) where: Base-Base interactions energy: -580.606 where: short stacking energy: -270.128 Base-Backbone interact. energy: -1.207 local terms energy: -296.723750 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -67.384 flat angles P-C4'-P energy: -43.432 tors. eta vs tors. theta energy: -75.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -812.659928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.659928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.659928 (E_RNA) where: Base-Base interactions energy: -534.733 where: short stacking energy: -238.621 Base-Backbone interact. energy: -1.230 local terms energy: -276.696682 where: bonds (distance) C4'-P energy: -53.602 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -68.095 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -818.676594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.676594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.676594 (E_RNA) where: Base-Base interactions energy: -539.490 where: short stacking energy: -267.297 Base-Backbone interact. energy: -2.076 local terms energy: -277.110076 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -61.201 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -72.819 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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -709.421872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.421872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.421872 (E_RNA) where: Base-Base interactions energy: -459.081 where: short stacking energy: -223.751 Base-Backbone interact. energy: 0.285 local terms energy: -250.626132 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -57.104 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: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -682.784400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.784400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.784400 (E_RNA) where: Base-Base interactions energy: -419.387 where: short stacking energy: -203.092 Base-Backbone interact. energy: 0.337 local terms energy: -263.734811 where: bonds (distance) C4'-P energy: -65.029 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -41.471 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: 21 Temperature: 1.150000 Total energy: -530.120874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.120874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.120874 (E_RNA) where: Base-Base interactions energy: -301.794 where: short stacking energy: -166.316 Base-Backbone interact. energy: 3.187 local terms energy: -231.513564 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -57.735 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -41.031 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: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -299.539032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.539032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.539032 (E_RNA) where: Base-Base interactions energy: -128.724 where: short stacking energy: -100.037 Base-Backbone interact. energy: -2.337 local terms energy: -168.477832 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -294.150412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.150412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.150412 (E_RNA) where: Base-Base interactions energy: -110.331 where: short stacking energy: -107.791 Base-Backbone interact. energy: -0.933 local terms energy: -182.885499 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -22.554 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: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -261.868217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.868217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.868217 (E_RNA) where: Base-Base interactions energy: -96.960 where: short stacking energy: -89.855 Base-Backbone interact. energy: -0.599 local terms energy: -164.309292 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -4.287 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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -260.372952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.372952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.372952 (E_RNA) where: Base-Base interactions energy: -83.006 where: short stacking energy: -67.711 Base-Backbone interact. energy: 0.132 local terms energy: -177.498628 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -34.092 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: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -864.208113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.208113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.208113 (E_RNA) where: Base-Base interactions energy: -582.026 where: short stacking energy: -272.270 Base-Backbone interact. energy: 0.891 local terms energy: -283.072227 where: bonds (distance) C4'-P energy: -55.778 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -68.216 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -68.234 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: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -862.399934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.399934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.399934 (E_RNA) where: Base-Base interactions energy: -574.006 where: short stacking energy: -253.889 Base-Backbone interact. energy: -0.764 local terms energy: -287.630154 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -66.074 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -75.693 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: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -806.284756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.284756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.284756 (E_RNA) where: Base-Base interactions energy: -517.503 where: short stacking energy: -232.284 Base-Backbone interact. energy: -1.795 local terms energy: -286.986686 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -60.673 flat angles C4'-P-C4' energy: -71.701 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -60.436 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: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -708.519406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.519406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.519406 (E_RNA) where: Base-Base interactions energy: -449.980 where: short stacking energy: -220.396 Base-Backbone interact. energy: -0.857 local terms energy: -257.681803 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -64.792 flat angles C4'-P-C4' energy: -56.932 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -58.965 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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -657.808149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.808149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.808149 (E_RNA) where: Base-Base interactions energy: -430.675 where: short stacking energy: -195.435 Base-Backbone interact. energy: -0.974 local terms energy: -226.158970 where: bonds (distance) C4'-P energy: -55.556 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -536.262061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.262061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.262061 (E_RNA) where: Base-Base interactions energy: -315.228 where: short stacking energy: -161.587 Base-Backbone interact. energy: 0.448 local terms energy: -221.482528 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -320.756341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.756341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.756341 (E_RNA) where: Base-Base interactions energy: -118.411 where: short stacking energy: -85.666 Base-Backbone interact. energy: 1.553 local terms energy: -203.898633 where: bonds (distance) C4'-P energy: -57.237 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -312.660723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.660723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.660723 (E_RNA) where: Base-Base interactions energy: -125.755 where: short stacking energy: -103.421 Base-Backbone interact. energy: -1.300 local terms energy: -185.605834 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -13.773 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: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -258.695791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.695791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.695791 (E_RNA) where: Base-Base interactions energy: -106.295 where: short stacking energy: -75.124 Base-Backbone interact. energy: 2.722 local terms energy: -155.122580 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: 10.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -234.255139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.255139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.255139 (E_RNA) where: Base-Base interactions energy: -109.838 where: short stacking energy: -84.606 Base-Backbone interact. energy: 1.645 local terms energy: -126.061458 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -18.168 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: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -885.829854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.829854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.829854 (E_RNA) where: Base-Base interactions energy: -575.848 where: short stacking energy: -260.905 Base-Backbone interact. energy: 0.681 local terms energy: -310.662612 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -74.698 flat angles P-C4'-P energy: -48.797 tors. eta vs tors. theta energy: -72.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -845.360490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.360490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.360490 (E_RNA) where: Base-Base interactions energy: -567.158 where: short stacking energy: -262.635 Base-Backbone interact. energy: -0.047 local terms energy: -278.155277 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -71.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -782.791199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.791199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.791199 (E_RNA) where: Base-Base interactions energy: -507.052 where: short stacking energy: -253.795 Base-Backbone interact. energy: 0.228 local terms energy: -275.966989 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -63.947 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -67.002 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: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -682.243036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.243036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.243036 (E_RNA) where: Base-Base interactions energy: -446.919 where: short stacking energy: -213.182 Base-Backbone interact. energy: -1.382 local terms energy: -233.942045 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -62.260 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -53.583 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: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -644.419633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.419633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.419633 (E_RNA) where: Base-Base interactions energy: -412.483 where: short stacking energy: -179.634 Base-Backbone interact. energy: -1.170 local terms energy: -230.766974 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -60.683 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -31.764 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: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -485.407065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.407065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.407065 (E_RNA) where: Base-Base interactions energy: -283.375 where: short stacking energy: -160.469 Base-Backbone interact. energy: 0.769 local terms energy: -202.800862 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -33.478 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: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -324.943140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.943140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.943140 (E_RNA) where: Base-Base interactions energy: -151.822 where: short stacking energy: -97.637 Base-Backbone interact. energy: -2.314 local terms energy: -170.806639 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: 3.906 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: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -313.339680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.339680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.339680 (E_RNA) where: Base-Base interactions energy: -131.826 where: short stacking energy: -88.015 Base-Backbone interact. energy: -0.828 local terms energy: -180.686054 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -19.892 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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -258.636754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.636754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.636754 (E_RNA) where: Base-Base interactions energy: -96.650 where: short stacking energy: -90.265 Base-Backbone interact. energy: 0.962 local terms energy: -162.948359 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -1.098 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: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -238.133873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.133873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.133873 (E_RNA) where: Base-Base interactions energy: -70.935 where: short stacking energy: -66.479 Base-Backbone interact. energy: 0.453 local terms energy: -167.651330 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: 6.723 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: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -885.010864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.010864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.010864 (E_RNA) where: Base-Base interactions energy: -605.595 where: short stacking energy: -266.650 Base-Backbone interact. energy: 0.492 local terms energy: -279.907750 where: bonds (distance) C4'-P energy: -63.110 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -65.361 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -62.569 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -835.878006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.878006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.878006 (E_RNA) where: Base-Base interactions energy: -535.626 where: short stacking energy: -256.398 Base-Backbone interact. energy: -3.312 local terms energy: -296.940116 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -63.591 flat angles C4'-P-C4' energy: -62.853 flat angles P-C4'-P energy: -44.547 tors. eta vs tors. theta energy: -75.624 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: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -732.189035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.189035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.189035 (E_RNA) where: Base-Base interactions energy: -479.557 where: short stacking energy: -235.310 Base-Backbone interact. energy: -0.761 local terms energy: -251.871242 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -725.216478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.216478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.216478 (E_RNA) where: Base-Base interactions energy: -464.465 where: short stacking energy: -219.345 Base-Backbone interact. energy: -0.753 local terms energy: -259.998623 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -59.659 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: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -656.147345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.147345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.147345 (E_RNA) where: Base-Base interactions energy: -416.643 where: short stacking energy: -197.127 Base-Backbone interact. energy: -2.254 local terms energy: -237.250337 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -44.809 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: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -482.854715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.854715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.854715 (E_RNA) where: Base-Base interactions energy: -280.660 where: short stacking energy: -146.567 Base-Backbone interact. energy: -1.343 local terms energy: -200.851608 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -17.804 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: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -368.781661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.781661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.781661 (E_RNA) where: Base-Base interactions energy: -154.888 where: short stacking energy: -113.468 Base-Backbone interact. energy: 0.081 local terms energy: -213.974210 where: bonds (distance) C4'-P energy: -55.844 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -9.391 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: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -294.679356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.679356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.679356 (E_RNA) where: Base-Base interactions energy: -118.678 where: short stacking energy: -74.562 Base-Backbone interact. energy: -1.342 local terms energy: -174.659424 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -1.361 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: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -254.097215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.097215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.097215 (E_RNA) where: Base-Base interactions energy: -99.327 where: short stacking energy: -84.324 Base-Backbone interact. energy: -0.733 local terms energy: -154.037102 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -0.501 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: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -244.362060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.362060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.362060 (E_RNA) where: Base-Base interactions energy: -79.266 where: short stacking energy: -72.706 Base-Backbone interact. energy: 0.188 local terms energy: -165.284116 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: 0.309 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: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -896.546407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.546407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.546407 (E_RNA) where: Base-Base interactions energy: -595.852 where: short stacking energy: -253.786 Base-Backbone interact. energy: -3.026 local terms energy: -297.668509 where: bonds (distance) C4'-P energy: -66.624 bonds (distance) P-C4' energy: -62.239 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -46.203 tors. eta vs tors. theta energy: -59.054 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: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -822.003755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.003755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.003755 (E_RNA) where: Base-Base interactions energy: -529.960 where: short stacking energy: -244.961 Base-Backbone interact. energy: -0.602 local terms energy: -291.442108 where: bonds (distance) C4'-P energy: -64.448 bonds (distance) P-C4' energy: -60.240 flat angles C4'-P-C4' energy: -62.450 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -65.552 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -748.185247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.185247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.185247 (E_RNA) where: Base-Base interactions energy: -465.341 where: short stacking energy: -224.087 Base-Backbone interact. energy: -1.606 local terms energy: -281.238087 where: bonds (distance) C4'-P energy: -61.020 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -65.703 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: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -747.725340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.725340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.725340 (E_RNA) where: Base-Base interactions energy: -482.332 where: short stacking energy: -208.296 Base-Backbone interact. energy: -2.062 local terms energy: -263.331370 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -61.827 flat angles C4'-P-C4' energy: -59.400 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -650.719951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.719951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.719951 (E_RNA) where: Base-Base interactions energy: -426.054 where: short stacking energy: -183.157 Base-Backbone interact. energy: 3.019 local terms energy: -227.685156 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -38.957 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: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -529.961420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.961420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.961420 (E_RNA) where: Base-Base interactions energy: -300.172 where: short stacking energy: -161.148 Base-Backbone interact. energy: 0.907 local terms energy: -230.696297 where: bonds (distance) C4'-P energy: -59.935 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -31.624 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: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -346.268429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.268429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.268429 (E_RNA) where: Base-Base interactions energy: -180.643 where: short stacking energy: -97.640 Base-Backbone interact. energy: 1.561 local terms energy: -167.186981 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: 0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -295.327622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.327622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.327622 (E_RNA) where: Base-Base interactions energy: -122.911 where: short stacking energy: -101.337 Base-Backbone interact. energy: 4.560 local terms energy: -176.976520 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -3.050 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: 25 Temperature: 1.300000 Total energy: -259.114512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.114512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.114512 (E_RNA) where: Base-Base interactions energy: -106.079 where: short stacking energy: -69.920 Base-Backbone interact. energy: 0.549 local terms energy: -153.584921 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: 19.771 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: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -246.765406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.765406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.765406 (E_RNA) where: Base-Base interactions energy: -94.977 where: short stacking energy: -66.166 Base-Backbone interact. energy: -1.289 local terms energy: -150.499322 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: 8.588 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: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -919.944194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.944194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.944194 (E_RNA) where: Base-Base interactions energy: -622.410 where: short stacking energy: -296.538 Base-Backbone interact. energy: 1.347 local terms energy: -298.881577 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -64.816 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -85.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -858.438245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.438245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.438245 (E_RNA) where: Base-Base interactions energy: -558.361 where: short stacking energy: -254.445 Base-Backbone interact. energy: -2.596 local terms energy: -297.480999 where: bonds (distance) C4'-P energy: -65.559 bonds (distance) P-C4' energy: -61.282 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -72.286 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: 26 Temperature: 1.000000 Total energy: -782.915085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.915085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.915085 (E_RNA) where: Base-Base interactions energy: -504.350 where: short stacking energy: -230.439 Base-Backbone interact. energy: -2.132 local terms energy: -276.432619 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -60.065 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -66.949 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -714.679186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.679186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.679186 (E_RNA) where: Base-Base interactions energy: -453.735 where: short stacking energy: -222.064 Base-Backbone interact. energy: -1.354 local terms energy: -259.589607 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -60.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -673.618778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.618778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.618778 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -199.288 Base-Backbone interact. energy: 2.499 local terms energy: -237.335447 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -59.027 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -514.646509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.646509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.646509 (E_RNA) where: Base-Base interactions energy: -304.152 where: short stacking energy: -161.552 Base-Backbone interact. energy: -2.672 local terms energy: -207.822401 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -316.701948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.701948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.701948 (E_RNA) where: Base-Base interactions energy: -139.348 where: short stacking energy: -109.441 Base-Backbone interact. energy: -2.431 local terms energy: -174.923215 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -4.928 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: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -276.429310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.429310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.429310 (E_RNA) where: Base-Base interactions energy: -107.963 where: short stacking energy: -82.888 Base-Backbone interact. energy: -0.257 local terms energy: -168.209570 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -22.592 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: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -260.197882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.197882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.197882 (E_RNA) where: Base-Base interactions energy: -105.097 where: short stacking energy: -88.114 Base-Backbone interact. energy: -1.718 local terms energy: -153.383262 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: 5.071 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: 26 Temperature: 1.350000 Total energy: -251.136531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.136531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.136531 (E_RNA) where: Base-Base interactions energy: -111.304 where: short stacking energy: -81.280 Base-Backbone interact. energy: -1.677 local terms energy: -138.155176 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: 2.915 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: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -911.100419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.100419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.100419 (E_RNA) where: Base-Base interactions energy: -607.812 where: short stacking energy: -269.488 Base-Backbone interact. energy: -0.872 local terms energy: -302.415760 where: bonds (distance) C4'-P energy: -58.884 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -64.801 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -74.131 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: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -824.025725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.025725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.025725 (E_RNA) where: Base-Base interactions energy: -541.186 where: short stacking energy: -246.834 Base-Backbone interact. energy: 1.547 local terms energy: -284.386941 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -60.930 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -68.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -737.295362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.295362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.295362 (E_RNA) where: Base-Base interactions energy: -472.292 where: short stacking energy: -216.437 Base-Backbone interact. energy: -1.552 local terms energy: -263.452071 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -54.786 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: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -705.048859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.048859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.048859 (E_RNA) where: Base-Base interactions energy: -461.744 where: short stacking energy: -218.815 Base-Backbone interact. energy: -0.797 local terms energy: -242.507743 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -47.740 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: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -663.619569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.619569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.619569 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -183.317 Base-Backbone interact. energy: -1.386 local terms energy: -244.894327 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -62.781 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -489.006457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.006457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.006457 (E_RNA) where: Base-Base interactions energy: -270.604 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.461 local terms energy: -217.941274 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -38.613 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: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -361.274091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.274091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.274091 (E_RNA) where: Base-Base interactions energy: -167.384 where: short stacking energy: -124.703 Base-Backbone interact. energy: -1.241 local terms energy: -192.648594 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -8.862 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: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -286.001085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.001085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.001085 (E_RNA) where: Base-Base interactions energy: -120.939 where: short stacking energy: -84.029 Base-Backbone interact. energy: -0.763 local terms energy: -164.298408 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: 9.836 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: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -278.525563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.525563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.525563 (E_RNA) where: Base-Base interactions energy: -100.962 where: short stacking energy: -83.185 Base-Backbone interact. energy: -1.101 local terms energy: -176.462731 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -228.477204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.477204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.477204 (E_RNA) where: Base-Base interactions energy: -67.508 where: short stacking energy: -53.915 Base-Backbone interact. energy: -0.011 local terms energy: -160.957662 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -55.809 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: 8.420 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: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -879.806562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.806562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.806562 (E_RNA) where: Base-Base interactions energy: -597.805 where: short stacking energy: -265.476 Base-Backbone interact. energy: -1.312 local terms energy: -280.689507 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -59.784 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -69.698 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -812.066186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.066186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.066186 (E_RNA) where: Base-Base interactions energy: -523.706 where: short stacking energy: -243.900 Base-Backbone interact. energy: 1.398 local terms energy: -289.758262 where: bonds (distance) C4'-P energy: -59.410 bonds (distance) P-C4' energy: -59.666 flat angles C4'-P-C4' energy: -62.166 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -64.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -731.808508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.808508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.808508 (E_RNA) where: Base-Base interactions energy: -477.629 where: short stacking energy: -217.360 Base-Backbone interact. energy: -1.405 local terms energy: -252.774582 where: bonds (distance) C4'-P energy: -59.217 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -50.454 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -736.801584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.801584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.801584 (E_RNA) where: Base-Base interactions energy: -484.141 where: short stacking energy: -227.006 Base-Backbone interact. energy: -0.782 local terms energy: -251.879248 where: bonds (distance) C4'-P energy: -54.882 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -60.840 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: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -713.773410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.773410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.773410 (E_RNA) where: Base-Base interactions energy: -456.153 where: short stacking energy: -200.481 Base-Backbone interact. energy: -1.690 local terms energy: -255.930577 where: bonds (distance) C4'-P energy: -61.296 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -639.487344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.487344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.487344 (E_RNA) where: Base-Base interactions energy: -393.889 where: short stacking energy: -194.987 Base-Backbone interact. energy: -1.226 local terms energy: -244.371856 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -359.331684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.331684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.331684 (E_RNA) where: Base-Base interactions energy: -147.759 where: short stacking energy: -118.796 Base-Backbone interact. energy: 0.378 local terms energy: -211.950714 where: bonds (distance) C4'-P energy: -60.052 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -26.686 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: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -314.944912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.944912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.944912 (E_RNA) where: Base-Base interactions energy: -123.387 where: short stacking energy: -96.201 Base-Backbone interact. energy: 1.149 local terms energy: -192.706670 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -12.103 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: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -267.569286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.569286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.569286 (E_RNA) where: Base-Base interactions energy: -79.635 where: short stacking energy: -69.728 Base-Backbone interact. energy: 4.056 local terms energy: -191.991090 where: bonds (distance) C4'-P energy: -56.727 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -3.580 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: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -261.086341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.086341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.086341 (E_RNA) where: Base-Base interactions energy: -79.448 where: short stacking energy: -72.640 Base-Backbone interact. energy: -0.417 local terms energy: -181.220903 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -5.233 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: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -901.775404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.775404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.775404 (E_RNA) where: Base-Base interactions energy: -610.627 where: short stacking energy: -274.903 Base-Backbone interact. energy: -2.037 local terms energy: -289.111034 where: bonds (distance) C4'-P energy: -63.444 bonds (distance) P-C4' energy: -63.379 flat angles C4'-P-C4' energy: -62.625 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -66.814 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: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -835.390398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.390398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.390398 (E_RNA) where: Base-Base interactions energy: -539.175 where: short stacking energy: -245.088 Base-Backbone interact. energy: -4.151 local terms energy: -292.064533 where: bonds (distance) C4'-P energy: -58.247 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -68.665 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: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -778.500118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.500118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.500118 (E_RNA) where: Base-Base interactions energy: -506.756 where: short stacking energy: -229.626 Base-Backbone interact. energy: -0.159 local terms energy: -271.584762 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -762.522563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.522563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.522563 (E_RNA) where: Base-Base interactions energy: -493.631 where: short stacking energy: -221.483 Base-Backbone interact. energy: -1.824 local terms energy: -267.067293 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -62.448 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -55.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -728.608662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.608662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.608662 (E_RNA) where: Base-Base interactions energy: -472.746 where: short stacking energy: -234.418 Base-Backbone interact. energy: 0.935 local terms energy: -256.797873 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -57.435 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: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -565.771796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.771796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.771796 (E_RNA) where: Base-Base interactions energy: -346.064 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.226 local terms energy: -219.481964 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -31.729 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: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -347.890211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.890211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.890211 (E_RNA) where: Base-Base interactions energy: -172.996 where: short stacking energy: -110.107 Base-Backbone interact. energy: 2.199 local terms energy: -177.093306 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -305.331534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.331534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.331534 (E_RNA) where: Base-Base interactions energy: -118.844 where: short stacking energy: -103.183 Base-Backbone interact. energy: -0.211 local terms energy: -186.277046 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -13.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -258.464042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.464042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.464042 (E_RNA) where: Base-Base interactions energy: -84.508 where: short stacking energy: -68.174 Base-Backbone interact. energy: -0.943 local terms energy: -173.013225 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: 6.267 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: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -229.737085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.737085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.737085 (E_RNA) where: Base-Base interactions energy: -77.834 where: short stacking energy: -54.433 Base-Backbone interact. energy: 1.175 local terms energy: -153.078152 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: 4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -898.099584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.099584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.099584 (E_RNA) where: Base-Base interactions energy: -602.611 where: short stacking energy: -274.777 Base-Backbone interact. energy: -1.344 local terms energy: -294.145303 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -61.696 flat angles C4'-P-C4' energy: -59.123 flat angles P-C4'-P energy: -47.484 tors. eta vs tors. theta energy: -75.639 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: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -843.244118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.244118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.244118 (E_RNA) where: Base-Base interactions energy: -542.948 where: short stacking energy: -254.630 Base-Backbone interact. energy: -0.903 local terms energy: -299.393311 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -64.858 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -77.683 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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -794.707027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.707027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.707027 (E_RNA) where: Base-Base interactions energy: -529.567 where: short stacking energy: -231.219 Base-Backbone interact. energy: -2.155 local terms energy: -262.985132 where: bonds (distance) C4'-P energy: -55.734 bonds (distance) P-C4' energy: -61.573 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -58.477 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: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -762.195369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.195369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.195369 (E_RNA) where: Base-Base interactions energy: -503.349 where: short stacking energy: -210.325 Base-Backbone interact. energy: -1.850 local terms energy: -256.996469 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -64.800 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -54.788 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: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -701.230226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.230226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.230226 (E_RNA) where: Base-Base interactions energy: -458.679 where: short stacking energy: -194.394 Base-Backbone interact. energy: 0.479 local terms energy: -243.029760 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -35.987 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -604.222535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.222535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.222535 (E_RNA) where: Base-Base interactions energy: -379.321 where: short stacking energy: -173.732 Base-Backbone interact. energy: -2.192 local terms energy: -222.709249 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -35.613 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: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -364.440954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.440954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.440954 (E_RNA) where: Base-Base interactions energy: -183.967 where: short stacking energy: -110.339 Base-Backbone interact. energy: -1.059 local terms energy: -179.415432 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -54.355 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -290.304026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.304026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.304026 (E_RNA) where: Base-Base interactions energy: -111.889 where: short stacking energy: -101.114 Base-Backbone interact. energy: 1.214 local terms energy: -179.628339 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -13.070 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: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -283.572938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.572938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.572938 (E_RNA) where: Base-Base interactions energy: -108.605 where: short stacking energy: -80.169 Base-Backbone interact. energy: -0.030 local terms energy: -174.937529 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: 0.478 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: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -237.399373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.399373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.399373 (E_RNA) where: Base-Base interactions energy: -71.562 where: short stacking energy: -57.241 Base-Backbone interact. energy: -0.965 local terms energy: -164.872208 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: 10.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -886.149554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.149554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.149554 (E_RNA) where: Base-Base interactions energy: -591.499 where: short stacking energy: -268.027 Base-Backbone interact. energy: 0.706 local terms energy: -295.356764 where: bonds (distance) C4'-P energy: -60.845 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -62.969 flat angles P-C4'-P energy: -44.634 tors. eta vs tors. theta energy: -68.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -846.186515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.186515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.186515 (E_RNA) where: Base-Base interactions energy: -577.019 where: short stacking energy: -256.926 Base-Backbone interact. energy: 0.093 local terms energy: -269.260418 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -75.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -785.254417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.254417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.254417 (E_RNA) where: Base-Base interactions energy: -525.974 where: short stacking energy: -221.364 Base-Backbone interact. energy: -1.718 local terms energy: -257.561969 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -58.054 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -59.589 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: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -730.138934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.138934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.138934 (E_RNA) where: Base-Base interactions energy: -468.720 where: short stacking energy: -201.177 Base-Backbone interact. energy: -1.431 local terms energy: -259.987796 where: bonds (distance) C4'-P energy: -57.377 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -56.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -710.702429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.702429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.702429 (E_RNA) where: Base-Base interactions energy: -446.885 where: short stacking energy: -201.158 Base-Backbone interact. energy: -0.859 local terms energy: -262.958038 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -57.633 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: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -628.866349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.866349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.866349 (E_RNA) where: Base-Base interactions energy: -394.157 where: short stacking energy: -175.947 Base-Backbone interact. energy: -1.294 local terms energy: -233.414729 where: bonds (distance) C4'-P energy: -50.815 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -59.002 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -435.430537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.430537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.430537 (E_RNA) where: Base-Base interactions energy: -251.084 where: short stacking energy: -131.717 Base-Backbone interact. energy: -0.299 local terms energy: -184.047945 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -12.870 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: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -299.268751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.268751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.268751 (E_RNA) where: Base-Base interactions energy: -111.829 where: short stacking energy: -82.440 Base-Backbone interact. energy: -1.908 local terms energy: -185.531816 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -12.033 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: 31 Temperature: 1.300000 Total energy: -270.441037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.441037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.441037 (E_RNA) where: Base-Base interactions energy: -88.989 where: short stacking energy: -81.511 Base-Backbone interact. energy: -0.942 local terms energy: -180.509866 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -244.194938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.194938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.194938 (E_RNA) where: Base-Base interactions energy: -82.542 where: short stacking energy: -67.873 Base-Backbone interact. energy: -1.013 local terms energy: -160.639559 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: 6.882 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: 32 Temperature: 0.900000 Total energy: -905.688882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.688882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.688882 (E_RNA) where: Base-Base interactions energy: -611.651 where: short stacking energy: -274.227 Base-Backbone interact. energy: -0.606 local terms energy: -293.431479 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -57.255 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -52.702 tors. eta vs tors. theta energy: -74.809 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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -850.951354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.951354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.951354 (E_RNA) where: Base-Base interactions energy: -549.578 where: short stacking energy: -238.742 Base-Backbone interact. energy: -1.227 local terms energy: -300.147165 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -63.474 flat angles C4'-P-C4' energy: -65.363 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -74.287 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: 32 Temperature: 1.000000 Total energy: -770.893478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.893478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.893478 (E_RNA) where: Base-Base interactions energy: -517.567 where: short stacking energy: -217.864 Base-Backbone interact. energy: -0.680 local terms energy: -252.645931 where: bonds (distance) C4'-P energy: -63.963 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -54.094 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: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -742.527712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.527712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.527712 (E_RNA) where: Base-Base interactions energy: -470.242 where: short stacking energy: -213.636 Base-Backbone interact. energy: -0.626 local terms energy: -271.660120 where: bonds (distance) C4'-P energy: -60.935 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -59.399 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: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -704.644264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.644264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.644264 (E_RNA) where: Base-Base interactions energy: -460.718 where: short stacking energy: -211.661 Base-Backbone interact. energy: -1.451 local terms energy: -242.474557 where: bonds (distance) C4'-P energy: -61.161 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -58.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -655.512498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.512498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.512498 (E_RNA) where: Base-Base interactions energy: -415.189 where: short stacking energy: -181.158 Base-Backbone interact. energy: 2.140 local terms energy: -242.463103 where: bonds (distance) C4'-P energy: -59.140 bonds (distance) P-C4' energy: -59.437 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -50.113 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: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -388.486329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.486329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.486329 (E_RNA) where: Base-Base interactions energy: -191.003 where: short stacking energy: -119.080 Base-Backbone interact. energy: -1.571 local terms energy: -195.912372 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -43.773 tors. eta vs tors. theta energy: -9.965 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: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -272.597794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.597794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.597794 (E_RNA) where: Base-Base interactions energy: -83.617 where: short stacking energy: -58.621 Base-Backbone interact. energy: 0.248 local terms energy: -189.228796 where: bonds (distance) C4'-P energy: -57.088 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -4.856 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: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -259.828664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.828664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.828664 (E_RNA) where: Base-Base interactions energy: -95.373 where: short stacking energy: -65.465 Base-Backbone interact. energy: -0.194 local terms energy: -164.262251 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: 10.336 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: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -228.404749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.404749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.404749 (E_RNA) where: Base-Base interactions energy: -73.778 where: short stacking energy: -57.169 Base-Backbone interact. energy: -1.174 local terms energy: -153.452628 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -60.798 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: 9.303 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: 33 Temperature: 0.900000 Total energy: -896.828709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.828709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.828709 (E_RNA) where: Base-Base interactions energy: -607.660 where: short stacking energy: -271.467 Base-Backbone interact. energy: -0.869 local terms energy: -288.300107 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -59.538 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -79.909 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: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -813.612270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.612270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.612270 (E_RNA) where: Base-Base interactions energy: -548.242 where: short stacking energy: -237.685 Base-Backbone interact. energy: -0.619 local terms energy: -264.751978 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -58.173 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: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -785.167733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.167733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.167733 (E_RNA) where: Base-Base interactions energy: -523.837 where: short stacking energy: -239.055 Base-Backbone interact. energy: -0.490 local terms energy: -260.840015 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -65.963 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -59.868 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: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -717.412955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.412955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.412955 (E_RNA) where: Base-Base interactions energy: -474.569 where: short stacking energy: -210.747 Base-Backbone interact. energy: -0.586 local terms energy: -242.258317 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -61.795 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -707.318599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.318599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.318599 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -229.925 Base-Backbone interact. energy: 0.170 local terms energy: -268.585664 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -63.998 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -60.828 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: 33 Temperature: 1.150000 Total energy: -711.449395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.449395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.449395 (E_RNA) where: Base-Base interactions energy: -460.458 where: short stacking energy: -209.527 Base-Backbone interact. energy: -0.557 local terms energy: -250.434203 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -64.831 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -53.537 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: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -366.291744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.291744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.291744 (E_RNA) where: Base-Base interactions energy: -178.632 where: short stacking energy: -115.866 Base-Backbone interact. energy: -1.643 local terms energy: -186.017284 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -12.472 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: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -273.595673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.595673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.595673 (E_RNA) where: Base-Base interactions energy: -106.686 where: short stacking energy: -96.234 Base-Backbone interact. energy: 0.503 local terms energy: -167.413238 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: 3.277 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: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -259.974079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.974079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.974079 (E_RNA) where: Base-Base interactions energy: -88.040 where: short stacking energy: -74.639 Base-Backbone interact. energy: -0.716 local terms energy: -171.217895 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: 0.279 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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -247.517973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.517973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.517973 (E_RNA) where: Base-Base interactions energy: -79.000 where: short stacking energy: -58.004 Base-Backbone interact. energy: -0.905 local terms energy: -167.612787 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -15.134 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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -900.047592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.047592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.047592 (E_RNA) where: Base-Base interactions energy: -602.736 where: short stacking energy: -255.536 Base-Backbone interact. energy: -1.578 local terms energy: -295.733584 where: bonds (distance) C4'-P energy: -60.842 bonds (distance) P-C4' energy: -61.044 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -68.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -813.539275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.539275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.539275 (E_RNA) where: Base-Base interactions energy: -526.007 where: short stacking energy: -244.385 Base-Backbone interact. energy: -0.917 local terms energy: -286.615004 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -64.448 flat angles C4'-P-C4' energy: -59.751 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -68.109 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: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -766.055740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.055740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.055740 (E_RNA) where: Base-Base interactions energy: -512.308 where: short stacking energy: -220.107 Base-Backbone interact. energy: -3.493 local terms energy: -250.253913 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -58.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -735.144939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.144939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.144939 (E_RNA) where: Base-Base interactions energy: -463.334 where: short stacking energy: -222.227 Base-Backbone interact. energy: 0.684 local terms energy: -272.495425 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -61.991 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -66.723 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -744.387596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.387596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.387596 (E_RNA) where: Base-Base interactions energy: -482.003 where: short stacking energy: -209.907 Base-Backbone interact. energy: -0.499 local terms energy: -261.885458 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -58.691 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -62.031 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: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -675.006582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.006582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.006582 (E_RNA) where: Base-Base interactions energy: -421.915 where: short stacking energy: -211.891 Base-Backbone interact. energy: -0.399 local terms energy: -252.693117 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -63.348 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: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -355.995396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.995396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.995396 (E_RNA) where: Base-Base interactions energy: -180.470 where: short stacking energy: -128.336 Base-Backbone interact. energy: -1.336 local terms energy: -174.188745 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -60.536 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -9.807 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: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -275.261867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.261867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.261867 (E_RNA) where: Base-Base interactions energy: -97.723 where: short stacking energy: -78.560 Base-Backbone interact. energy: 0.012 local terms energy: -177.550492 where: bonds (distance) C4'-P energy: -59.660 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: 0.206 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: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -256.060966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.060966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.060966 (E_RNA) where: Base-Base interactions energy: -76.685 where: short stacking energy: -72.960 Base-Backbone interact. energy: 1.058 local terms energy: -180.433742 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -2.613 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: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -228.030550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.030550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.030550 (E_RNA) where: Base-Base interactions energy: -99.209 where: short stacking energy: -77.151 Base-Backbone interact. energy: 8.138 local terms energy: -136.958966 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -21.879 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: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -899.073071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.073071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.073071 (E_RNA) where: Base-Base interactions energy: -603.377 where: short stacking energy: -274.798 Base-Backbone interact. energy: 0.597 local terms energy: -296.293123 where: bonds (distance) C4'-P energy: -60.259 bonds (distance) P-C4' energy: -60.919 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -71.859 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -813.572923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.572923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.572923 (E_RNA) where: Base-Base interactions energy: -529.423 where: short stacking energy: -251.554 Base-Backbone interact. energy: -2.176 local terms energy: -281.973638 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -60.471 flat angles C4'-P-C4' energy: -63.678 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -67.603 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: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -782.807499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.807499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.807499 (E_RNA) where: Base-Base interactions energy: -502.380 where: short stacking energy: -210.330 Base-Backbone interact. energy: -0.836 local terms energy: -279.591984 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -68.696 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -772.304255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.304255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.304255 (E_RNA) where: Base-Base interactions energy: -502.366 where: short stacking energy: -241.479 Base-Backbone interact. energy: -1.510 local terms energy: -268.428581 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -61.232 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -67.269 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: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -733.631547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.631547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.631547 (E_RNA) where: Base-Base interactions energy: -472.942 where: short stacking energy: -229.704 Base-Backbone interact. energy: -0.668 local terms energy: -260.022433 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -60.641 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -64.851 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: 35 Temperature: 1.150000 Total energy: -597.389568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.389568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.389568 (E_RNA) where: Base-Base interactions energy: -360.147 where: short stacking energy: -173.186 Base-Backbone interact. energy: 1.457 local terms energy: -238.700144 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -49.741 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: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -404.536037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.536037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.536037 (E_RNA) where: Base-Base interactions energy: -215.326 where: short stacking energy: -99.144 Base-Backbone interact. energy: 4.826 local terms energy: -194.036212 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -63.526 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -6.854 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: 35 Temperature: 1.250000 Total energy: -301.211361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.211361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.211361 (E_RNA) where: Base-Base interactions energy: -121.160 where: short stacking energy: -92.954 Base-Backbone interact. energy: -1.402 local terms energy: -178.648869 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -15.294 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: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -263.230095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.230095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.230095 (E_RNA) where: Base-Base interactions energy: -93.468 where: short stacking energy: -85.306 Base-Backbone interact. energy: 1.638 local terms energy: -171.400064 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -2.384 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: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -221.274490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.274490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.274490 (E_RNA) where: Base-Base interactions energy: -75.432 where: short stacking energy: -51.040 Base-Backbone interact. energy: -0.184 local terms energy: -145.658789 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: 13.356 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: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -906.736974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.736974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.736974 (E_RNA) where: Base-Base interactions energy: -607.886 where: short stacking energy: -272.964 Base-Backbone interact. energy: -0.837 local terms energy: -298.013799 where: bonds (distance) C4'-P energy: -60.824 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -61.960 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -78.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -823.899861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.899861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.899861 (E_RNA) where: Base-Base interactions energy: -532.425 where: short stacking energy: -242.478 Base-Backbone interact. energy: 0.008 local terms energy: -291.482966 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -60.281 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -75.081 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: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -825.760119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.760119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.760119 (E_RNA) where: Base-Base interactions energy: -534.917 where: short stacking energy: -260.987 Base-Backbone interact. energy: -0.975 local terms energy: -289.868001 where: bonds (distance) C4'-P energy: -54.747 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -66.040 flat angles P-C4'-P energy: -45.623 tors. eta vs tors. theta energy: -68.220 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -745.425494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.425494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.425494 (E_RNA) where: Base-Base interactions energy: -486.345 where: short stacking energy: -223.734 Base-Backbone interact. energy: 1.673 local terms energy: -260.753617 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -63.535 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -721.645918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.645918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.645918 (E_RNA) where: Base-Base interactions energy: -456.216 where: short stacking energy: -206.788 Base-Backbone interact. energy: -2.525 local terms energy: -262.905033 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -59.657 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -54.516 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: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -562.612942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.612942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.612942 (E_RNA) where: Base-Base interactions energy: -324.815 where: short stacking energy: -179.066 Base-Backbone interact. energy: 1.830 local terms energy: -239.628024 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -63.011 flat angles C4'-P-C4' energy: -58.324 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -400.252596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.252596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.252596 (E_RNA) where: Base-Base interactions energy: -208.526 where: short stacking energy: -124.118 Base-Backbone interact. energy: -0.232 local terms energy: -191.494804 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -61.265 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -13.408 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: 36 Temperature: 1.250000 Total energy: -260.227097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.227097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.227097 (E_RNA) where: Base-Base interactions energy: -101.529 where: short stacking energy: -63.537 Base-Backbone interact. energy: -0.286 local terms energy: -158.412733 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: 15.042 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: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -282.867915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.867915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.867915 (E_RNA) where: Base-Base interactions energy: -113.527 where: short stacking energy: -91.851 Base-Backbone interact. energy: -1.582 local terms energy: -167.758813 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: 5.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -228.407854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.407854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.407854 (E_RNA) where: Base-Base interactions energy: -93.541 where: short stacking energy: -67.517 Base-Backbone interact. energy: -0.427 local terms energy: -134.439575 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: 16.474 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: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -900.346564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.346564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.346564 (E_RNA) where: Base-Base interactions energy: -620.323 where: short stacking energy: -271.631 Base-Backbone interact. energy: 0.026 local terms energy: -280.049750 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -61.331 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -72.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -835.513414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.513414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.513414 (E_RNA) where: Base-Base interactions energy: -538.407 where: short stacking energy: -243.404 Base-Backbone interact. energy: -1.258 local terms energy: -295.847781 where: bonds (distance) C4'-P energy: -57.936 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -62.796 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -72.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -820.967992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.967992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.967992 (E_RNA) where: Base-Base interactions energy: -538.160 where: short stacking energy: -258.203 Base-Backbone interact. energy: -0.378 local terms energy: -282.430240 where: bonds (distance) C4'-P energy: -62.453 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -69.556 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: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -764.984181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.984181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.984181 (E_RNA) where: Base-Base interactions energy: -498.367 where: short stacking energy: -226.255 Base-Backbone interact. energy: -2.498 local terms energy: -264.119746 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -63.274 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: 37 Temperature: 1.100000 Total energy: -729.624417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.624417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.624417 (E_RNA) where: Base-Base interactions energy: -462.176 where: short stacking energy: -228.579 Base-Backbone interact. energy: -0.963 local terms energy: -266.485477 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -56.265 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: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -558.560991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.560991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.560991 (E_RNA) where: Base-Base interactions energy: -304.347 where: short stacking energy: -166.483 Base-Backbone interact. energy: 0.947 local terms energy: -255.161353 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -58.722 flat angles C4'-P-C4' energy: -58.253 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -41.617 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: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -453.583947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.583947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.583947 (E_RNA) where: Base-Base interactions energy: -249.008 where: short stacking energy: -136.755 Base-Backbone interact. energy: -0.878 local terms energy: -203.698234 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -14.846 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: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -295.542518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.542518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.542518 (E_RNA) where: Base-Base interactions energy: -111.153 where: short stacking energy: -90.307 Base-Backbone interact. energy: -0.332 local terms energy: -184.057231 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -28.903 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: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -253.795356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.795356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.795356 (E_RNA) where: Base-Base interactions energy: -86.278 where: short stacking energy: -66.596 Base-Backbone interact. energy: -0.369 local terms energy: -167.148558 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -3.003 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: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -242.460316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.460316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.460316 (E_RNA) where: Base-Base interactions energy: -87.264 where: short stacking energy: -62.697 Base-Backbone interact. energy: -1.360 local terms energy: -153.836863 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -26.189 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: 38 Temperature: 0.900000 Total energy: -904.901509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.901509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.901509 (E_RNA) where: Base-Base interactions energy: -616.657 where: short stacking energy: -273.524 Base-Backbone interact. energy: -0.897 local terms energy: -287.347389 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -63.196 flat angles C4'-P-C4' energy: -62.498 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -73.181 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -862.667571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.667571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.667571 (E_RNA) where: Base-Base interactions energy: -567.148 where: short stacking energy: -256.090 Base-Backbone interact. energy: -2.030 local terms energy: -293.489902 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -63.289 flat angles P-C4'-P energy: -46.832 tors. eta vs tors. theta energy: -70.997 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: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -850.782564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.782564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.782564 (E_RNA) where: Base-Base interactions energy: -548.287 where: short stacking energy: -273.894 Base-Backbone interact. energy: -1.020 local terms energy: -301.475160 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -66.789 flat angles P-C4'-P energy: -51.172 tors. eta vs tors. theta energy: -77.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -763.360682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.360682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.360682 (E_RNA) where: Base-Base interactions energy: -488.432 where: short stacking energy: -222.498 Base-Backbone interact. energy: -1.234 local terms energy: -273.694894 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -47.853 tors. eta vs tors. theta energy: -58.186 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: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -711.648009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.648009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.648009 (E_RNA) where: Base-Base interactions energy: -453.784 where: short stacking energy: -197.835 Base-Backbone interact. energy: -1.275 local terms energy: -256.589165 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -56.867 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -52.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -600.853728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.853728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.853728 (E_RNA) where: Base-Base interactions energy: -367.097 where: short stacking energy: -166.043 Base-Backbone interact. energy: 2.948 local terms energy: -236.704855 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -426.379349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.379349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.379349 (E_RNA) where: Base-Base interactions energy: -209.759 where: short stacking energy: -132.038 Base-Backbone interact. energy: -2.082 local terms energy: -214.538247 where: bonds (distance) C4'-P energy: -57.600 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -17.522 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: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -268.859724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.859724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.859724 (E_RNA) where: Base-Base interactions energy: -110.912 where: short stacking energy: -82.686 Base-Backbone interact. energy: 0.922 local terms energy: -158.870144 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: 5.561 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: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -260.367112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.367112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.367112 (E_RNA) where: Base-Base interactions energy: -78.870 where: short stacking energy: -64.755 Base-Backbone interact. energy: 0.452 local terms energy: -181.948851 where: bonds (distance) C4'-P energy: -53.786 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -0.982 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: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -249.575470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.575470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.575470 (E_RNA) where: Base-Base interactions energy: -82.802 where: short stacking energy: -73.713 Base-Backbone interact. energy: -0.731 local terms energy: -166.043151 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: 6.870 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: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -902.424697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.424697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.424697 (E_RNA) where: Base-Base interactions energy: -598.588 where: short stacking energy: -281.627 Base-Backbone interact. energy: -0.740 local terms energy: -303.096226 where: bonds (distance) C4'-P energy: -57.334 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -69.858 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -79.107 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: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -866.616118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.616118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.616118 (E_RNA) where: Base-Base interactions energy: -575.357 where: short stacking energy: -273.104 Base-Backbone interact. energy: 0.936 local terms energy: -292.194846 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -63.513 flat angles P-C4'-P energy: -46.226 tors. eta vs tors. theta energy: -69.721 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: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -833.850385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.850385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.850385 (E_RNA) where: Base-Base interactions energy: -552.812 where: short stacking energy: -257.017 Base-Backbone interact. energy: -1.089 local terms energy: -279.948811 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -56.256 flat angles C4'-P-C4' energy: -64.297 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -67.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -752.191754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.191754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.191754 (E_RNA) where: Base-Base interactions energy: -503.962 where: short stacking energy: -214.435 Base-Backbone interact. energy: -4.045 local terms energy: -244.183965 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -64.015 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -52.874 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: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -672.215417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.215417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.215417 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -205.959 Base-Backbone interact. energy: -0.330 local terms energy: -257.930719 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -52.580 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: 39 Temperature: 1.150000 Total energy: -581.343432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.343432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.343432 (E_RNA) where: Base-Base interactions energy: -336.680 where: short stacking energy: -167.074 Base-Backbone interact. energy: -1.037 local terms energy: -243.626613 where: bonds (distance) C4'-P energy: -63.607 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -44.030 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: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -427.910308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.910308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.910308 (E_RNA) where: Base-Base interactions energy: -227.892 where: short stacking energy: -140.734 Base-Backbone interact. energy: 0.127 local terms energy: -200.145904 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -14.447 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: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -275.198835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.198835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.198835 (E_RNA) where: Base-Base interactions energy: -109.044 where: short stacking energy: -102.939 Base-Backbone interact. energy: 1.617 local terms energy: -167.771842 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -0.328 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: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -256.045587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.045587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.045587 (E_RNA) where: Base-Base interactions energy: -73.514 where: short stacking energy: -74.177 Base-Backbone interact. energy: 0.818 local terms energy: -183.349572 where: bonds (distance) C4'-P energy: -54.376 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: 3.836 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: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -249.725340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.725340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.725340 (E_RNA) where: Base-Base interactions energy: -87.097 where: short stacking energy: -75.411 Base-Backbone interact. energy: -1.053 local terms energy: -161.575303 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: 10.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -899.727849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.727849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.727849 (E_RNA) where: Base-Base interactions energy: -604.038 where: short stacking energy: -262.590 Base-Backbone interact. energy: 1.923 local terms energy: -297.612742 where: bonds (distance) C4'-P energy: -57.168 bonds (distance) P-C4' energy: -62.656 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -70.925 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: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -850.539109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.539109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.539109 (E_RNA) where: Base-Base interactions energy: -561.778 where: short stacking energy: -255.621 Base-Backbone interact. energy: 0.249 local terms energy: -289.009715 where: bonds (distance) C4'-P energy: -56.328 bonds (distance) P-C4' energy: -60.236 flat angles C4'-P-C4' energy: -62.479 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -70.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -842.390981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.390981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.390981 (E_RNA) where: Base-Base interactions energy: -554.360 where: short stacking energy: -245.795 Base-Backbone interact. energy: -0.772 local terms energy: -287.259163 where: bonds (distance) C4'-P energy: -60.260 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -79.544 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -805.065128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.065128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.065128 (E_RNA) where: Base-Base interactions energy: -529.981 where: short stacking energy: -227.971 Base-Backbone interact. energy: 2.087 local terms energy: -277.171206 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -63.709 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -62.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -655.134882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.134882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.134882 (E_RNA) where: Base-Base interactions energy: -410.042 where: short stacking energy: -204.920 Base-Backbone interact. energy: 2.644 local terms energy: -247.736303 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -59.094 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -60.235 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: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -607.487618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.487618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.487618 (E_RNA) where: Base-Base interactions energy: -376.837 where: short stacking energy: -194.169 Base-Backbone interact. energy: 1.295 local terms energy: -231.945847 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -56.544 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -492.634723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.634723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.634723 (E_RNA) where: Base-Base interactions energy: -282.865 where: short stacking energy: -151.669 Base-Backbone interact. energy: 2.001 local terms energy: -211.770231 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -33.613 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: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -292.628470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.628470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.628470 (E_RNA) where: Base-Base interactions energy: -90.049 where: short stacking energy: -87.253 Base-Backbone interact. energy: -0.539 local terms energy: -202.040759 where: bonds (distance) C4'-P energy: -65.177 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -14.170 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: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -273.861356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.861356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.861356 (E_RNA) where: Base-Base interactions energy: -102.538 where: short stacking energy: -80.216 Base-Backbone interact. energy: -1.489 local terms energy: -169.834565 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -1.307 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -233.830979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.830979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.830979 (E_RNA) where: Base-Base interactions energy: -78.504 where: short stacking energy: -60.435 Base-Backbone interact. energy: 0.776 local terms energy: -156.102320 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: 13.397 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: 41 Temperature: 0.900000 Total energy: -906.221587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.221587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.221587 (E_RNA) where: Base-Base interactions energy: -600.916 where: short stacking energy: -281.910 Base-Backbone interact. energy: 0.792 local terms energy: -306.097012 where: bonds (distance) C4'-P energy: -61.224 bonds (distance) P-C4' energy: -60.124 flat angles C4'-P-C4' energy: -65.035 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -78.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -844.893846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.893846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.893846 (E_RNA) where: Base-Base interactions energy: -541.589 where: short stacking energy: -248.642 Base-Backbone interact. energy: -3.548 local terms energy: -299.757077 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -61.672 flat angles C4'-P-C4' energy: -62.876 flat angles P-C4'-P energy: -49.852 tors. eta vs tors. theta energy: -74.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -837.481756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.481756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.481756 (E_RNA) where: Base-Base interactions energy: -542.675 where: short stacking energy: -257.362 Base-Backbone interact. energy: -2.210 local terms energy: -292.596358 where: bonds (distance) C4'-P energy: -55.085 bonds (distance) P-C4' energy: -58.963 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -78.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -774.296403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.296403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.296403 (E_RNA) where: Base-Base interactions energy: -518.483 where: short stacking energy: -228.119 Base-Backbone interact. energy: -1.430 local terms energy: -254.383771 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -63.776 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -52.090 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: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -654.147775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.147775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.147775 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -189.504 Base-Backbone interact. energy: -3.012 local terms energy: -238.355637 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -62.460 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -42.396 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: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -596.199942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.199942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.199942 (E_RNA) where: Base-Base interactions energy: -355.032 where: short stacking energy: -178.145 Base-Backbone interact. energy: 1.038 local terms energy: -242.206253 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -510.598182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.598182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.598182 (E_RNA) where: Base-Base interactions energy: -293.995 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.628 local terms energy: -215.975153 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -38.384 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: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -292.740042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.740042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.740042 (E_RNA) where: Base-Base interactions energy: -118.584 where: short stacking energy: -81.350 Base-Backbone interact. energy: -2.263 local terms energy: -171.892551 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: 1.269 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: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -262.626911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.626911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.626911 (E_RNA) where: Base-Base interactions energy: -93.309 where: short stacking energy: -74.274 Base-Backbone interact. energy: -0.050 local terms energy: -169.267944 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -1.356 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: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -230.291113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.291113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.291113 (E_RNA) where: Base-Base interactions energy: -82.985 where: short stacking energy: -62.922 Base-Backbone interact. energy: 0.720 local terms energy: -148.026059 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: 11.227 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: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -910.782223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.782223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.782223 (E_RNA) where: Base-Base interactions energy: -606.588 where: short stacking energy: -277.752 Base-Backbone interact. energy: -1.524 local terms energy: -302.670327 where: bonds (distance) C4'-P energy: -55.029 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -66.055 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -76.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -861.616859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.616859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.616859 (E_RNA) where: Base-Base interactions energy: -556.327 where: short stacking energy: -258.434 Base-Backbone interact. energy: 0.313 local terms energy: -305.602606 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -61.552 flat angles C4'-P-C4' energy: -70.581 flat angles P-C4'-P energy: -49.493 tors. eta vs tors. theta energy: -67.553 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: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -839.717844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.717844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.717844 (E_RNA) where: Base-Base interactions energy: -540.152 where: short stacking energy: -255.422 Base-Backbone interact. energy: -1.864 local terms energy: -297.701172 where: bonds (distance) C4'-P energy: -61.148 bonds (distance) P-C4' energy: -63.933 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -76.518 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: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -760.518966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.518966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.518966 (E_RNA) where: Base-Base interactions energy: -493.755 where: short stacking energy: -212.823 Base-Backbone interact. energy: -2.097 local terms energy: -264.666802 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -48.813 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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -655.770832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.770832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.770832 (E_RNA) where: Base-Base interactions energy: -407.995 where: short stacking energy: -181.103 Base-Backbone interact. energy: -0.550 local terms energy: -247.225734 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -58.042 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -57.399 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: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -584.216917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.216917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.216917 (E_RNA) where: Base-Base interactions energy: -352.255 where: short stacking energy: -176.536 Base-Backbone interact. energy: 0.088 local terms energy: -232.049936 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -492.074141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.074141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.074141 (E_RNA) where: Base-Base interactions energy: -295.346 where: short stacking energy: -129.612 Base-Backbone interact. energy: -1.315 local terms energy: -195.413327 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -19.275 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -286.739516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.739516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.739516 (E_RNA) where: Base-Base interactions energy: -98.334 where: short stacking energy: -80.769 Base-Backbone interact. energy: 3.173 local terms energy: -191.578200 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -1.933 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: 42 Temperature: 1.300000 Total energy: -255.774180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.774180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.774180 (E_RNA) where: Base-Base interactions energy: -94.325 where: short stacking energy: -68.603 Base-Backbone interact. energy: -0.919 local terms energy: -160.529446 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -252.797033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.797033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.797033 (E_RNA) where: Base-Base interactions energy: -89.156 where: short stacking energy: -70.459 Base-Backbone interact. energy: -0.254 local terms energy: -163.387335 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -60.763 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -28.709 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: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -926.070810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.070810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.070810 (E_RNA) where: Base-Base interactions energy: -620.011 where: short stacking energy: -281.515 Base-Backbone interact. energy: -2.266 local terms energy: -303.794476 where: bonds (distance) C4'-P energy: -55.643 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -69.694 flat angles P-C4'-P energy: -47.764 tors. eta vs tors. theta energy: -68.774 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: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -849.901856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.901856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.901856 (E_RNA) where: Base-Base interactions energy: -568.120 where: short stacking energy: -241.789 Base-Backbone interact. energy: -1.457 local terms energy: -280.324108 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -63.705 flat angles C4'-P-C4' energy: -62.456 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -73.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -835.922474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.922474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.922474 (E_RNA) where: Base-Base interactions energy: -538.017 where: short stacking energy: -252.641 Base-Backbone interact. energy: 0.223 local terms energy: -298.129203 where: bonds (distance) C4'-P energy: -59.938 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -63.585 flat angles P-C4'-P energy: -51.495 tors. eta vs tors. theta energy: -69.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -747.638129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.638129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.638129 (E_RNA) where: Base-Base interactions energy: -489.818 where: short stacking energy: -209.150 Base-Backbone interact. energy: -0.340 local terms energy: -257.479859 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -62.637 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -648.685352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.685352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.685352 (E_RNA) where: Base-Base interactions energy: -389.422 where: short stacking energy: -183.123 Base-Backbone interact. energy: -1.416 local terms energy: -257.848232 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -61.580 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -618.625674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.625674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.625674 (E_RNA) where: Base-Base interactions energy: -366.335 where: short stacking energy: -196.871 Base-Backbone interact. energy: 1.805 local terms energy: -254.096163 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -60.314 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -544.167163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.167163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.167163 (E_RNA) where: Base-Base interactions energy: -315.583 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.709 local terms energy: -227.874447 where: bonds (distance) C4'-P energy: -54.395 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -40.662 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: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -275.897449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.897449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.897449 (E_RNA) where: Base-Base interactions energy: -101.843 where: short stacking energy: -80.824 Base-Backbone interact. energy: -1.516 local terms energy: -172.538363 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -58.267 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: 8.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -255.268436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.268436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.268436 (E_RNA) where: Base-Base interactions energy: -88.680 where: short stacking energy: -84.446 Base-Backbone interact. energy: 0.570 local terms energy: -167.158569 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: 0.446 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: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -255.301857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.301857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.301857 (E_RNA) where: Base-Base interactions energy: -81.015 where: short stacking energy: -67.438 Base-Backbone interact. energy: 0.056 local terms energy: -174.342597 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: 3.442 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: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -897.405688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.405688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.405688 (E_RNA) where: Base-Base interactions energy: -605.603 where: short stacking energy: -260.611 Base-Backbone interact. energy: -2.087 local terms energy: -289.715140 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -63.200 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -68.995 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -845.491600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.491600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.491600 (E_RNA) where: Base-Base interactions energy: -558.966 where: short stacking energy: -227.566 Base-Backbone interact. energy: 2.044 local terms energy: -288.569490 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -61.502 flat angles C4'-P-C4' energy: -63.682 flat angles P-C4'-P energy: -50.205 tors. eta vs tors. theta energy: -61.743 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: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -843.280213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.280213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.280213 (E_RNA) where: Base-Base interactions energy: -567.754 where: short stacking energy: -262.943 Base-Backbone interact. energy: 0.237 local terms energy: -275.762769 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -65.769 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -68.432 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: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -750.625113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.625113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.625113 (E_RNA) where: Base-Base interactions energy: -487.272 where: short stacking energy: -222.994 Base-Backbone interact. energy: -0.008 local terms energy: -263.344612 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -58.191 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: 44 Temperature: 1.100000 Total energy: -685.046461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.046461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.046461 (E_RNA) where: Base-Base interactions energy: -443.224 where: short stacking energy: -212.158 Base-Backbone interact. energy: -0.616 local terms energy: -241.205661 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -59.536 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: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -575.890304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.890304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.890304 (E_RNA) where: Base-Base interactions energy: -333.300 where: short stacking energy: -167.176 Base-Backbone interact. energy: 1.762 local terms energy: -244.351946 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -60.351 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -533.649518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.649518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.649518 (E_RNA) where: Base-Base interactions energy: -341.662 where: short stacking energy: -173.021 Base-Backbone interact. energy: -0.365 local terms energy: -191.622540 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -56.507 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -29.803 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: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -311.901489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.901489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.901489 (E_RNA) where: Base-Base interactions energy: -132.494 where: short stacking energy: -84.622 Base-Backbone interact. energy: -1.195 local terms energy: -178.212476 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: 6.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -241.514082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.514082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.514082 (E_RNA) where: Base-Base interactions energy: -85.852 where: short stacking energy: -75.096 Base-Backbone interact. energy: -1.847 local terms energy: -153.815020 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -272.848967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.848967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.848967 (E_RNA) where: Base-Base interactions energy: -113.230 where: short stacking energy: -86.990 Base-Backbone interact. energy: -0.993 local terms energy: -158.625986 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -58.948 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -9.796 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: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -922.040705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.040705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.040705 (E_RNA) where: Base-Base interactions energy: -628.433 where: short stacking energy: -270.422 Base-Backbone interact. energy: 7.087 local terms energy: -300.695061 where: bonds (distance) C4'-P energy: -55.840 bonds (distance) P-C4' energy: -71.341 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -43.685 tors. eta vs tors. theta energy: -71.042 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: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -853.100194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.100194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.100194 (E_RNA) where: Base-Base interactions energy: -567.840 where: short stacking energy: -251.535 Base-Backbone interact. energy: -1.924 local terms energy: -283.336499 where: bonds (distance) C4'-P energy: -56.652 bonds (distance) P-C4' energy: -60.852 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -66.779 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: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -822.123309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.123309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.123309 (E_RNA) where: Base-Base interactions energy: -528.274 where: short stacking energy: -247.390 Base-Backbone interact. energy: -2.155 local terms energy: -291.693861 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -55.160 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -48.634 tors. eta vs tors. theta energy: -75.612 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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -746.558986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.558986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.558986 (E_RNA) where: Base-Base interactions energy: -504.483 where: short stacking energy: -241.045 Base-Backbone interact. energy: -0.245 local terms energy: -241.830813 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -53.336 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: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -723.762883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.762883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.762883 (E_RNA) where: Base-Base interactions energy: -475.362 where: short stacking energy: -196.877 Base-Backbone interact. energy: -1.335 local terms energy: -247.065470 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -52.036 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: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -577.583121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.583121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.583121 (E_RNA) where: Base-Base interactions energy: -342.697 where: short stacking energy: -182.770 Base-Backbone interact. energy: 2.493 local terms energy: -237.378931 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -48.359 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: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -560.126036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.126036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.126036 (E_RNA) where: Base-Base interactions energy: -330.929 where: short stacking energy: -165.813 Base-Backbone interact. energy: -1.361 local terms energy: -227.836358 where: bonds (distance) C4'-P energy: -50.583 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -62.057 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -274.573214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.573214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.573214 (E_RNA) where: Base-Base interactions energy: -91.305 where: short stacking energy: -85.297 Base-Backbone interact. energy: -2.421 local terms energy: -180.846978 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: 0.195 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: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -252.976845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.976845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.976845 (E_RNA) where: Base-Base interactions energy: -97.190 where: short stacking energy: -92.751 Base-Backbone interact. energy: 0.283 local terms energy: -156.069924 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: 0.717 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: 45 Temperature: 1.350000 Total energy: -236.833091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.833091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.833091 (E_RNA) where: Base-Base interactions energy: -86.087 where: short stacking energy: -82.585 Base-Backbone interact. energy: 0.424 local terms energy: -151.169906 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: 2.759 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: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -939.547192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.547192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.547192 (E_RNA) where: Base-Base interactions energy: -642.630 where: short stacking energy: -276.467 Base-Backbone interact. energy: -2.066 local terms energy: -294.851120 where: bonds (distance) C4'-P energy: -59.848 bonds (distance) P-C4' energy: -60.429 flat angles C4'-P-C4' energy: -62.131 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -73.116 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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -824.442707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.442707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.442707 (E_RNA) where: Base-Base interactions energy: -551.454 where: short stacking energy: -268.403 Base-Backbone interact. energy: -0.233 local terms energy: -272.755662 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -58.843 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -76.536 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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -805.100955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.100955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.100955 (E_RNA) where: Base-Base interactions energy: -524.446 where: short stacking energy: -243.668 Base-Backbone interact. energy: 0.472 local terms energy: -281.126367 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -60.513 flat angles P-C4'-P energy: -45.893 tors. eta vs tors. theta energy: -70.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -728.288265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.288265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.288265 (E_RNA) where: Base-Base interactions energy: -477.048 where: short stacking energy: -205.759 Base-Backbone interact. energy: -0.842 local terms energy: -250.398756 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -62.844 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -47.405 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -747.549222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.549222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.549222 (E_RNA) where: Base-Base interactions energy: -486.383 where: short stacking energy: -227.794 Base-Backbone interact. energy: -1.305 local terms energy: -259.861519 where: bonds (distance) C4'-P energy: -60.223 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -56.551 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: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -590.595303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.595303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.595303 (E_RNA) where: Base-Base interactions energy: -346.089 where: short stacking energy: -181.889 Base-Backbone interact. energy: -0.462 local terms energy: -244.044210 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -581.026675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.026675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.026675 (E_RNA) where: Base-Base interactions energy: -352.633 where: short stacking energy: -168.868 Base-Backbone interact. energy: -1.751 local terms energy: -226.642152 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -56.233 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -30.544 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: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -306.825670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.825670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.825670 (E_RNA) where: Base-Base interactions energy: -103.013 where: short stacking energy: -88.471 Base-Backbone interact. energy: -1.819 local terms energy: -201.994139 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -19.364 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: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -271.968465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.968465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.968465 (E_RNA) where: Base-Base interactions energy: -80.183 where: short stacking energy: -60.759 Base-Backbone interact. energy: 1.567 local terms energy: -193.353196 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -9.116 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: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -266.950792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.950792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.950792 (E_RNA) where: Base-Base interactions energy: -110.810 where: short stacking energy: -71.603 Base-Backbone interact. energy: 0.603 local terms energy: -156.743491 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: 3.573 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: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -930.320986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.320986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.320986 (E_RNA) where: Base-Base interactions energy: -625.893 where: short stacking energy: -263.465 Base-Backbone interact. energy: -1.219 local terms energy: -303.208833 where: bonds (distance) C4'-P energy: -59.430 bonds (distance) P-C4' energy: -62.855 flat angles C4'-P-C4' energy: -64.469 flat angles P-C4'-P energy: -48.150 tors. eta vs tors. theta energy: -68.306 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -860.845354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.845354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.845354 (E_RNA) where: Base-Base interactions energy: -591.763 where: short stacking energy: -277.303 Base-Backbone interact. energy: -0.120 local terms energy: -268.962903 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -60.604 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -72.159 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: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -783.641259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.641259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.641259 (E_RNA) where: Base-Base interactions energy: -505.993 where: short stacking energy: -248.178 Base-Backbone interact. energy: -2.317 local terms energy: -275.331748 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -64.105 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -66.199 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: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -786.884185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.884185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.884185 (E_RNA) where: Base-Base interactions energy: -515.615 where: short stacking energy: -213.462 Base-Backbone interact. energy: -2.919 local terms energy: -268.350644 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -65.985 flat angles C4'-P-C4' energy: -56.485 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -704.966791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.966791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.966791 (E_RNA) where: Base-Base interactions energy: -471.097 where: short stacking energy: -206.184 Base-Backbone interact. energy: -2.377 local terms energy: -231.492470 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -582.831174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.831174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.831174 (E_RNA) where: Base-Base interactions energy: -341.549 where: short stacking energy: -173.939 Base-Backbone interact. energy: -0.903 local terms energy: -240.379014 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -62.260 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -43.287 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: 47 Temperature: 1.200000 Total energy: -586.439917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.439917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.439917 (E_RNA) where: Base-Base interactions energy: -359.799 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.998 local terms energy: -225.643077 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -36.906 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: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -272.790999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.790999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.790999 (E_RNA) where: Base-Base interactions energy: -118.429 where: short stacking energy: -98.779 Base-Backbone interact. energy: -1.353 local terms energy: -153.009723 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: 7.587 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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -265.510318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.510318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.510318 (E_RNA) where: Base-Base interactions energy: -113.165 where: short stacking energy: -94.224 Base-Backbone interact. energy: -0.177 local terms energy: -152.168031 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -55.792 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -263.078745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.078745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.078745 (E_RNA) where: Base-Base interactions energy: -119.017 where: short stacking energy: -75.306 Base-Backbone interact. energy: -1.275 local terms energy: -142.786851 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: 10.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -910.133437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.133437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.133437 (E_RNA) where: Base-Base interactions energy: -624.647 where: short stacking energy: -279.960 Base-Backbone interact. energy: -1.202 local terms energy: -284.284836 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -67.927 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: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -861.780830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.780830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.780830 (E_RNA) where: Base-Base interactions energy: -566.451 where: short stacking energy: -275.275 Base-Backbone interact. energy: 1.119 local terms energy: -296.449019 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -44.872 tors. eta vs tors. theta energy: -82.916 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: 48 Temperature: 1.000000 Total energy: -814.248314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.248314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.248314 (E_RNA) where: Base-Base interactions energy: -551.116 where: short stacking energy: -243.812 Base-Backbone interact. energy: -1.424 local terms energy: -261.707744 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -64.117 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -59.074 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: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -777.774685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.774685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.774685 (E_RNA) where: Base-Base interactions energy: -512.417 where: short stacking energy: -223.026 Base-Backbone interact. energy: 0.090 local terms energy: -265.447722 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -56.420 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -60.650 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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -685.459365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.459365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.459365 (E_RNA) where: Base-Base interactions energy: -427.472 where: short stacking energy: -195.030 Base-Backbone interact. energy: -1.535 local terms energy: -256.452361 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -55.220 flat angles C4'-P-C4' energy: -62.295 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -54.476 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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -588.439497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.439497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439497 (E_RNA) where: Base-Base interactions energy: -346.894 where: short stacking energy: -193.062 Base-Backbone interact. energy: -2.014 local terms energy: -239.531459 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -44.796 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -599.369078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.369078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.369078 (E_RNA) where: Base-Base interactions energy: -365.201 where: short stacking energy: -175.303 Base-Backbone interact. energy: -3.187 local terms energy: -230.981340 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -43.449 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: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -293.699917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.699917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.699917 (E_RNA) where: Base-Base interactions energy: -107.967 where: short stacking energy: -92.007 Base-Backbone interact. energy: -1.332 local terms energy: -184.400351 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -13.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -265.100944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.100944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.100944 (E_RNA) where: Base-Base interactions energy: -103.918 where: short stacking energy: -62.023 Base-Backbone interact. energy: -0.486 local terms energy: -160.696806 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: 7.185 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: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -241.583874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.583874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.583874 (E_RNA) where: Base-Base interactions energy: -76.512 where: short stacking energy: -58.379 Base-Backbone interact. energy: -1.340 local terms energy: -163.731547 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: 13.070 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: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -906.633768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.633768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.633768 (E_RNA) where: Base-Base interactions energy: -610.188 where: short stacking energy: -258.453 Base-Backbone interact. energy: -0.465 local terms energy: -295.980606 where: bonds (distance) C4'-P energy: -54.507 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -66.403 flat angles P-C4'-P energy: -48.919 tors. eta vs tors. theta energy: -70.753 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: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -827.750686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.750686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.750686 (E_RNA) where: Base-Base interactions energy: -541.894 where: short stacking energy: -252.147 Base-Backbone interact. energy: -1.965 local terms energy: -283.891534 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -59.592 flat angles C4'-P-C4' energy: -67.172 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -63.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -849.067519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.067519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.067519 (E_RNA) where: Base-Base interactions energy: -557.819 where: short stacking energy: -254.138 Base-Backbone interact. energy: -0.033 local terms energy: -291.215144 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -69.005 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -70.906 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: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -765.975748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.975748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.975748 (E_RNA) where: Base-Base interactions energy: -506.442 where: short stacking energy: -216.193 Base-Backbone interact. energy: -4.840 local terms energy: -254.694156 where: bonds (distance) C4'-P energy: -63.373 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -53.891 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: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -714.114528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.114528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.114528 (E_RNA) where: Base-Base interactions energy: -467.935 where: short stacking energy: -210.496 Base-Backbone interact. energy: -1.244 local terms energy: -244.935688 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -54.683 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: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -564.553363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.553363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.553363 (E_RNA) where: Base-Base interactions energy: -330.749 where: short stacking energy: -179.939 Base-Backbone interact. energy: -1.752 local terms energy: -232.052576 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -50.394 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: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -543.619140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.619140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.619140 (E_RNA) where: Base-Base interactions energy: -317.373 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.969 local terms energy: -225.277210 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -31.156 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: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -335.577822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.577822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.577822 (E_RNA) where: Base-Base interactions energy: -163.486 where: short stacking energy: -94.447 Base-Backbone interact. energy: 0.175 local terms energy: -172.266319 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: 3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -246.830885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.830885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.830885 (E_RNA) where: Base-Base interactions energy: -84.428 where: short stacking energy: -71.687 Base-Backbone interact. energy: 0.009 local terms energy: -162.411779 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: 8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -232.274930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.274930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.274930 (E_RNA) where: Base-Base interactions energy: -69.624 where: short stacking energy: -67.133 Base-Backbone interact. energy: 5.022 local terms energy: -167.672894 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: 11.942 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: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -934.609701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.609701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.609701 (E_RNA) where: Base-Base interactions energy: -639.211 where: short stacking energy: -281.733 Base-Backbone interact. energy: -0.522 local terms energy: -294.876391 where: bonds (distance) C4'-P energy: -57.882 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -79.535 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: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -820.949551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.949551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.949551 (E_RNA) where: Base-Base interactions energy: -531.573 where: short stacking energy: -252.244 Base-Backbone interact. energy: 0.167 local terms energy: -289.543285 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -64.252 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -67.633 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: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -876.456451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.456451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.456451 (E_RNA) where: Base-Base interactions energy: -576.632 where: short stacking energy: -275.033 Base-Backbone interact. energy: 1.048 local terms energy: -300.872301 where: bonds (distance) C4'-P energy: -59.601 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -69.610 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -81.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -763.682153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.682153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.682153 (E_RNA) where: Base-Base interactions energy: -492.361 where: short stacking energy: -224.129 Base-Backbone interact. energy: -1.370 local terms energy: -269.951136 where: bonds (distance) C4'-P energy: -57.994 bonds (distance) P-C4' energy: -56.990 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -53.980 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: 50 Temperature: 1.100000 Total energy: -704.838431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.838431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.838431 (E_RNA) where: Base-Base interactions energy: -444.270 where: short stacking energy: -224.510 Base-Backbone interact. energy: 0.449 local terms energy: -261.017031 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -56.072 flat angles C4'-P-C4' energy: -61.977 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -65.361 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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -573.849468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.849468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849468 (E_RNA) where: Base-Base interactions energy: -332.922 where: short stacking energy: -157.638 Base-Backbone interact. energy: -2.167 local terms energy: -238.759753 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -37.883 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: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -557.949515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.949515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.949515 (E_RNA) where: Base-Base interactions energy: -329.866 where: short stacking energy: -154.964 Base-Backbone interact. energy: 0.132 local terms energy: -228.215397 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -43.227 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: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -365.919142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.919142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.919142 (E_RNA) where: Base-Base interactions energy: -187.186 where: short stacking energy: -104.658 Base-Backbone interact. energy: -1.603 local terms energy: -177.129833 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -29.001 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: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -313.582036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.582036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.582036 (E_RNA) where: Base-Base interactions energy: -144.031 where: short stacking energy: -97.474 Base-Backbone interact. energy: -0.402 local terms energy: -169.149335 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -5.528 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: 50 Temperature: 1.350000 Total energy: -234.020888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.020888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.020888 (E_RNA) where: Base-Base interactions energy: -91.039 where: short stacking energy: -58.562 Base-Backbone interact. energy: -0.374 local terms energy: -142.607692 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: 15.434 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: 51 Temperature: 0.900000 Total energy: -935.676753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.676753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.676753 (E_RNA) where: Base-Base interactions energy: -639.032 where: short stacking energy: -270.798 Base-Backbone interact. energy: -0.376 local terms energy: -296.269397 where: bonds (distance) C4'-P energy: -56.758 bonds (distance) P-C4' energy: -62.419 flat angles C4'-P-C4' energy: -64.419 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -72.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -889.543463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.543463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.543463 (E_RNA) where: Base-Base interactions energy: -571.406 where: short stacking energy: -271.227 Base-Backbone interact. energy: -2.791 local terms energy: -315.347000 where: bonds (distance) C4'-P energy: -55.401 bonds (distance) P-C4' energy: -59.653 flat angles C4'-P-C4' energy: -71.666 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -85.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -784.348796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.348796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.348796 (E_RNA) where: Base-Base interactions energy: -500.626 where: short stacking energy: -241.134 Base-Backbone interact. energy: -0.921 local terms energy: -282.801064 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -57.478 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -66.431 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: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -786.388854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.388854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.388854 (E_RNA) where: Base-Base interactions energy: -518.790 where: short stacking energy: -234.954 Base-Backbone interact. energy: -1.500 local terms energy: -266.098176 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -68.113 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -55.696 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: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -686.221982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.221982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.221982 (E_RNA) where: Base-Base interactions energy: -434.648 where: short stacking energy: -213.257 Base-Backbone interact. energy: -1.865 local terms energy: -249.708556 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -581.393452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.393452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.393452 (E_RNA) where: Base-Base interactions energy: -353.132 where: short stacking energy: -172.633 Base-Backbone interact. energy: -1.439 local terms energy: -226.822359 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -35.168 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: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -552.999991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.999991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.999991 (E_RNA) where: Base-Base interactions energy: -324.887 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.221 local terms energy: -227.892247 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -36.888 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: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -388.053571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.053571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.053571 (E_RNA) where: Base-Base interactions energy: -211.728 where: short stacking energy: -104.797 Base-Backbone interact. energy: -1.449 local terms energy: -174.877134 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -326.408851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.408851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.408851 (E_RNA) where: Base-Base interactions energy: -152.633 where: short stacking energy: -94.297 Base-Backbone interact. energy: -0.203 local terms energy: -173.572564 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -240.859673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.859673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.859673 (E_RNA) where: Base-Base interactions energy: -111.044 where: short stacking energy: -73.242 Base-Backbone interact. energy: -1.099 local terms energy: -128.717069 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: 11.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -924.629181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.629181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.629181 (E_RNA) where: Base-Base interactions energy: -626.352 where: short stacking energy: -250.827 Base-Backbone interact. energy: -1.344 local terms energy: -296.933756 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -62.557 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -892.635883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.635883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.635883 (E_RNA) where: Base-Base interactions energy: -605.123 where: short stacking energy: -279.201 Base-Backbone interact. energy: 0.296 local terms energy: -287.809442 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -79.272 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -787.417173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.417173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.417173 (E_RNA) where: Base-Base interactions energy: -508.176 where: short stacking energy: -231.541 Base-Backbone interact. energy: -3.186 local terms energy: -276.055063 where: bonds (distance) C4'-P energy: -59.225 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -45.343 tors. eta vs tors. theta energy: -57.494 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: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -730.437869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.437869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.437869 (E_RNA) where: Base-Base interactions energy: -497.860 where: short stacking energy: -210.219 Base-Backbone interact. energy: -0.830 local terms energy: -231.747921 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -50.397 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: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -685.044781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.044781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.044781 (E_RNA) where: Base-Base interactions energy: -422.324 where: short stacking energy: -213.263 Base-Backbone interact. energy: -2.071 local terms energy: -260.650635 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -52.596 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: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -607.939037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.939037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.939037 (E_RNA) where: Base-Base interactions energy: -376.803 where: short stacking energy: -169.984 Base-Backbone interact. energy: 0.067 local terms energy: -231.203040 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -57.620 flat angles C4'-P-C4' energy: -56.091 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -36.568 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -560.463414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.463414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.463414 (E_RNA) where: Base-Base interactions energy: -344.405 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.535 local terms energy: -215.523496 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -355.018339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.018339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.018339 (E_RNA) where: Base-Base interactions energy: -172.666 where: short stacking energy: -89.107 Base-Backbone interact. energy: 2.590 local terms energy: -184.942237 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: 0.973 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: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -322.274951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.274951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.274951 (E_RNA) where: Base-Base interactions energy: -139.035 where: short stacking energy: -86.615 Base-Backbone interact. energy: 0.911 local terms energy: -184.150738 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -266.855662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.855662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.855662 (E_RNA) where: Base-Base interactions energy: -125.631 where: short stacking energy: -67.215 Base-Backbone interact. energy: -0.502 local terms energy: -140.722492 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: 12.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -926.070895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.070895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.070895 (E_RNA) where: Base-Base interactions energy: -635.315 where: short stacking energy: -272.606 Base-Backbone interact. energy: -0.764 local terms energy: -289.991784 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -59.151 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -68.038 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: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -896.768383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.768383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.768383 (E_RNA) where: Base-Base interactions energy: -602.800 where: short stacking energy: -269.208 Base-Backbone interact. energy: -1.851 local terms energy: -292.117440 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -61.119 flat angles C4'-P-C4' energy: -63.047 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -77.068 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -792.539606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.539606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.539606 (E_RNA) where: Base-Base interactions energy: -514.635 where: short stacking energy: -249.170 Base-Backbone interact. energy: -0.241 local terms energy: -277.663013 where: bonds (distance) C4'-P energy: -55.833 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -71.416 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: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -753.743358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.743358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.743358 (E_RNA) where: Base-Base interactions energy: -495.230 where: short stacking energy: -233.606 Base-Backbone interact. energy: 1.348 local terms energy: -259.861362 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -674.875918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.875918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.875918 (E_RNA) where: Base-Base interactions energy: -417.709 where: short stacking energy: -209.641 Base-Backbone interact. energy: -0.221 local terms energy: -256.945087 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -64.152 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: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -620.812375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.812375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.812375 (E_RNA) where: Base-Base interactions energy: -379.938 where: short stacking energy: -185.199 Base-Backbone interact. energy: 0.914 local terms energy: -241.788839 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -46.913 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: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -567.616852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.616852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.616852 (E_RNA) where: Base-Base interactions energy: -366.346 where: short stacking energy: -158.622 Base-Backbone interact. energy: 3.589 local terms energy: -204.859916 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -56.729 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -24.145 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: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -376.804523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.804523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.804523 (E_RNA) where: Base-Base interactions energy: -188.403 where: short stacking energy: -129.002 Base-Backbone interact. energy: -0.724 local terms energy: -187.677027 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -17.670 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: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -317.369796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.369796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.369796 (E_RNA) where: Base-Base interactions energy: -137.402 where: short stacking energy: -83.759 Base-Backbone interact. energy: 0.530 local terms energy: -180.497744 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -58.812 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: 7.961 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: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -248.704418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.704418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.704418 (E_RNA) where: Base-Base interactions energy: -102.915 where: short stacking energy: -79.499 Base-Backbone interact. energy: -1.198 local terms energy: -144.591959 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -0.707 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: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -926.880896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.880896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.880896 (E_RNA) where: Base-Base interactions energy: -628.467 where: short stacking energy: -277.398 Base-Backbone interact. energy: -2.994 local terms energy: -295.419933 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -76.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -872.981298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.981298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.981298 (E_RNA) where: Base-Base interactions energy: -575.581 where: short stacking energy: -249.398 Base-Backbone interact. energy: -2.173 local terms energy: -295.227962 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -59.502 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -77.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -789.617193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.617193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.617193 (E_RNA) where: Base-Base interactions energy: -536.693 where: short stacking energy: -237.352 Base-Backbone interact. energy: 0.673 local terms energy: -253.596622 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -62.899 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -60.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -758.473797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.473797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.473797 (E_RNA) where: Base-Base interactions energy: -498.816 where: short stacking energy: -224.448 Base-Backbone interact. energy: 0.798 local terms energy: -260.455647 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -57.942 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: 54 Temperature: 1.100000 Total energy: -703.909111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.909111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.909111 (E_RNA) where: Base-Base interactions energy: -458.715 where: short stacking energy: -218.167 Base-Backbone interact. energy: 0.134 local terms energy: -245.328177 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -62.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -617.332563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.332563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.332563 (E_RNA) where: Base-Base interactions energy: -384.836 where: short stacking energy: -227.942 Base-Backbone interact. energy: -0.060 local terms energy: -232.436745 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -59.238 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -46.805 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: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -577.214575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.214575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.214575 (E_RNA) where: Base-Base interactions energy: -344.466 where: short stacking energy: -148.095 Base-Backbone interact. energy: 1.680 local terms energy: -234.428423 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -61.929 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -44.132 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: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -337.656604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.656604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.656604 (E_RNA) where: Base-Base interactions energy: -165.289 where: short stacking energy: -93.522 Base-Backbone interact. energy: 2.525 local terms energy: -174.892583 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -60.876 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: 4.069 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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -335.028475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.028475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.028475 (E_RNA) where: Base-Base interactions energy: -148.612 where: short stacking energy: -93.089 Base-Backbone interact. energy: 1.380 local terms energy: -187.795831 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -59.582 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -237.497901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.497901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.497901 (E_RNA) where: Base-Base interactions energy: -91.642 where: short stacking energy: -71.873 Base-Backbone interact. energy: -0.515 local terms energy: -145.340280 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: 9.137 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: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -931.693344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.693344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.693344 (E_RNA) where: Base-Base interactions energy: -649.911 where: short stacking energy: -262.964 Base-Backbone interact. energy: -1.513 local terms energy: -280.269147 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -66.165 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -890.746834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.746834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.746834 (E_RNA) where: Base-Base interactions energy: -586.229 where: short stacking energy: -267.313 Base-Backbone interact. energy: -1.502 local terms energy: -303.015873 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -70.921 flat angles P-C4'-P energy: -48.115 tors. eta vs tors. theta energy: -79.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -787.361298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.361298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.361298 (E_RNA) where: Base-Base interactions energy: -509.577 where: short stacking energy: -235.132 Base-Backbone interact. energy: -0.693 local terms energy: -277.091531 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -62.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -774.500828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.500828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.500828 (E_RNA) where: Base-Base interactions energy: -528.881 where: short stacking energy: -243.950 Base-Backbone interact. energy: -2.303 local terms energy: -243.317709 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -63.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -693.811639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.811639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.811639 (E_RNA) where: Base-Base interactions energy: -457.171 where: short stacking energy: -185.738 Base-Backbone interact. energy: -0.484 local terms energy: -236.155899 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -58.759 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -39.733 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: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -612.217386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.217386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.217386 (E_RNA) where: Base-Base interactions energy: -382.475 where: short stacking energy: -178.589 Base-Backbone interact. energy: -0.315 local terms energy: -229.427572 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -43.905 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: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -550.496959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.496959 (E_RNA) where: Base-Base interactions energy: -336.973 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.378 local terms energy: -213.145211 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -33.450 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: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -365.971620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.971620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.971620 (E_RNA) where: Base-Base interactions energy: -168.519 where: short stacking energy: -122.369 Base-Backbone interact. energy: -0.471 local terms energy: -196.982387 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -22.524 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: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -343.189185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.189185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.189185 (E_RNA) where: Base-Base interactions energy: -151.133 where: short stacking energy: -89.164 Base-Backbone interact. energy: -2.430 local terms energy: -189.626581 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -11.169 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: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -256.156997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.156997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.156997 (E_RNA) where: Base-Base interactions energy: -88.441 where: short stacking energy: -75.641 Base-Backbone interact. energy: -2.096 local terms energy: -165.619874 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -0.237 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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -957.725783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.725783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.725783 (E_RNA) where: Base-Base interactions energy: -646.780 where: short stacking energy: -274.734 Base-Backbone interact. energy: 4.647 local terms energy: -315.592851 where: bonds (distance) C4'-P energy: -58.514 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -71.133 flat angles P-C4'-P energy: -45.170 tors. eta vs tors. theta energy: -82.464 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: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -892.448514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.448514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.448514 (E_RNA) where: Base-Base interactions energy: -587.226 where: short stacking energy: -282.676 Base-Backbone interact. energy: -1.997 local terms energy: -303.225453 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -66.099 flat angles P-C4'-P energy: -52.093 tors. eta vs tors. theta energy: -84.514 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: 56 Temperature: 1.000000 Total energy: -808.494296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.494296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.494296 (E_RNA) where: Base-Base interactions energy: -519.397 where: short stacking energy: -248.101 Base-Backbone interact. energy: -0.214 local terms energy: -288.882892 where: bonds (distance) C4'-P energy: -62.175 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -67.079 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -760.202849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.202849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.202849 (E_RNA) where: Base-Base interactions energy: -497.054 where: short stacking energy: -209.761 Base-Backbone interact. energy: -0.149 local terms energy: -262.999522 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -64.301 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: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -695.233879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.233879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.233879 (E_RNA) where: Base-Base interactions energy: -457.231 where: short stacking energy: -211.293 Base-Backbone interact. energy: -0.627 local terms energy: -237.375835 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -618.409440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.409440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.409440 (E_RNA) where: Base-Base interactions energy: -410.179 where: short stacking energy: -160.873 Base-Backbone interact. energy: -2.150 local terms energy: -206.079614 where: bonds (distance) C4'-P energy: -57.943 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -30.965 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: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -569.729338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.729338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.729338 (E_RNA) where: Base-Base interactions energy: -331.693 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.883 local terms energy: -237.153007 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -46.957 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: 56 Temperature: 1.250000 Total energy: -345.380920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.380920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.380920 (E_RNA) where: Base-Base interactions energy: -168.159 where: short stacking energy: -88.138 Base-Backbone interact. energy: -0.802 local terms energy: -176.419403 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -267.426596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.426596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.426596 (E_RNA) where: Base-Base interactions energy: -89.986 where: short stacking energy: -85.891 Base-Backbone interact. energy: 0.918 local terms energy: -178.358757 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -6.895 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: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -236.776513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.776513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.776513 (E_RNA) where: Base-Base interactions energy: -104.539 where: short stacking energy: -83.191 Base-Backbone interact. energy: -2.094 local terms energy: -130.143901 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: 10.017 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: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -946.342859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.342859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.342859 (E_RNA) where: Base-Base interactions energy: -653.977 where: short stacking energy: -279.442 Base-Backbone interact. energy: -1.180 local terms energy: -291.186079 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -63.658 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -73.795 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: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -908.499342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.499342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.499342 (E_RNA) where: Base-Base interactions energy: -606.035 where: short stacking energy: -285.478 Base-Backbone interact. energy: -1.432 local terms energy: -301.031830 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -58.381 flat angles C4'-P-C4' energy: -63.497 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -88.084 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -800.778233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.778233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.778233 (E_RNA) where: Base-Base interactions energy: -524.098 where: short stacking energy: -227.521 Base-Backbone interact. energy: -1.152 local terms energy: -275.528525 where: bonds (distance) C4'-P energy: -59.844 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -68.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -759.647682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.647682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.647682 (E_RNA) where: Base-Base interactions energy: -494.731 where: short stacking energy: -235.581 Base-Backbone interact. energy: 0.093 local terms energy: -265.010280 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -60.939 flat angles C4'-P-C4' energy: -63.970 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -56.093 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: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -692.541083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.541083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.541083 (E_RNA) where: Base-Base interactions energy: -441.402 where: short stacking energy: -210.476 Base-Backbone interact. energy: 1.793 local terms energy: -252.931947 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -55.950 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -53.509 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: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -622.911172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.911172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.911172 (E_RNA) where: Base-Base interactions energy: -386.551 where: short stacking energy: -176.040 Base-Backbone interact. energy: -1.285 local terms energy: -235.074712 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -42.427 tors. eta vs tors. theta energy: -36.522 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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -494.958634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.958634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.958634 (E_RNA) where: Base-Base interactions energy: -284.690 where: short stacking energy: -149.004 Base-Backbone interact. energy: -2.719 local terms energy: -207.550252 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -38.916 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: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -348.416538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.416538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.416538 (E_RNA) where: Base-Base interactions energy: -181.171 where: short stacking energy: -101.646 Base-Backbone interact. energy: -1.847 local terms energy: -165.398319 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -14.526 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: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -276.777107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.777107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.777107 (E_RNA) where: Base-Base interactions energy: -126.856 where: short stacking energy: -88.649 Base-Backbone interact. energy: 6.901 local terms energy: -156.822952 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: 9.914 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: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -240.512788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.512788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.512788 (E_RNA) where: Base-Base interactions energy: -68.866 where: short stacking energy: -55.777 Base-Backbone interact. energy: 0.038 local terms energy: -171.684806 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: 18.586 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: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -936.066600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.066600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.066600 (E_RNA) where: Base-Base interactions energy: -643.062 where: short stacking energy: -258.187 Base-Backbone interact. energy: -0.095 local terms energy: -292.909343 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -62.131 flat angles P-C4'-P energy: -44.911 tors. eta vs tors. theta energy: -72.562 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: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -895.759575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.759575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.759575 (E_RNA) where: Base-Base interactions energy: -587.977 where: short stacking energy: -276.902 Base-Backbone interact. energy: -0.422 local terms energy: -307.360763 where: bonds (distance) C4'-P energy: -53.617 bonds (distance) P-C4' energy: -60.198 flat angles C4'-P-C4' energy: -69.811 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -79.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -788.912493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.912493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.912493 (E_RNA) where: Base-Base interactions energy: -507.057 where: short stacking energy: -239.309 Base-Backbone interact. energy: -1.717 local terms energy: -280.137763 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -62.428 flat angles C4'-P-C4' energy: -68.900 flat angles P-C4'-P energy: -37.526 tors. eta vs tors. theta energy: -63.794 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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -770.936141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.936141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.936141 (E_RNA) where: Base-Base interactions energy: -495.821 where: short stacking energy: -236.821 Base-Backbone interact. energy: 1.299 local terms energy: -276.414137 where: bonds (distance) C4'-P energy: -61.396 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -44.005 tors. eta vs tors. theta energy: -58.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -682.489710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.489710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.489710 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -202.640 Base-Backbone interact. energy: -0.388 local terms energy: -245.602659 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -60.044 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: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -654.891248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.891248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.891248 (E_RNA) where: Base-Base interactions energy: -409.440 where: short stacking energy: -188.611 Base-Backbone interact. energy: -2.056 local terms energy: -243.395213 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -56.828 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -56.148 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: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -578.502185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.502185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.502185 (E_RNA) where: Base-Base interactions energy: -369.780 where: short stacking energy: -171.647 Base-Backbone interact. energy: 2.354 local terms energy: -211.076488 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -381.610474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.610474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.610474 (E_RNA) where: Base-Base interactions energy: -189.599 where: short stacking energy: -117.881 Base-Backbone interact. energy: -0.648 local terms energy: -191.362859 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -12.754 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: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -252.467235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.467235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.467235 (E_RNA) where: Base-Base interactions energy: -77.033 where: short stacking energy: -68.209 Base-Backbone interact. energy: 1.009 local terms energy: -176.443313 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -24.680 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: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -242.274588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.274588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.274588 (E_RNA) where: Base-Base interactions energy: -84.205 where: short stacking energy: -79.574 Base-Backbone interact. energy: -1.220 local terms energy: -156.849013 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -5.641 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: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -931.650090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.650090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.650090 (E_RNA) where: Base-Base interactions energy: -633.121 where: short stacking energy: -269.421 Base-Backbone interact. energy: -2.001 local terms energy: -296.527962 where: bonds (distance) C4'-P energy: -58.965 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -48.077 tors. eta vs tors. theta energy: -71.839 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: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -890.379994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.379994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.379994 (E_RNA) where: Base-Base interactions energy: -594.404 where: short stacking energy: -289.566 Base-Backbone interact. energy: -1.767 local terms energy: -294.209414 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -83.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -815.161234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.161234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.161234 (E_RNA) where: Base-Base interactions energy: -527.592 where: short stacking energy: -242.763 Base-Backbone interact. energy: -2.009 local terms energy: -285.559654 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -59.403 flat angles C4'-P-C4' energy: -66.460 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -67.152 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: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -770.529502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.529502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.529502 (E_RNA) where: Base-Base interactions energy: -508.025 where: short stacking energy: -229.926 Base-Backbone interact. energy: -0.956 local terms energy: -261.547630 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -52.426 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: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -695.470250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.470250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.470250 (E_RNA) where: Base-Base interactions energy: -462.168 where: short stacking energy: -196.865 Base-Backbone interact. energy: -1.272 local terms energy: -232.029649 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -55.480 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: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -670.813176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.813176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.813176 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -206.706 Base-Backbone interact. energy: 0.202 local terms energy: -239.847508 where: bonds (distance) C4'-P energy: -54.808 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -52.143 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: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -506.032667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.032667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.032667 (E_RNA) where: Base-Base interactions energy: -291.266 where: short stacking energy: -149.741 Base-Backbone interact. energy: -1.373 local terms energy: -213.393471 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -330.702789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.702789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.702789 (E_RNA) where: Base-Base interactions energy: -137.981 where: short stacking energy: -95.375 Base-Backbone interact. energy: 2.783 local terms energy: -195.504326 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -55.875 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -4.557 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: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -282.000391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.000391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.000391 (E_RNA) where: Base-Base interactions energy: -112.439 where: short stacking energy: -107.671 Base-Backbone interact. energy: -0.311 local terms energy: -169.250798 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: 1.078 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: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -270.048302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.048302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.048302 (E_RNA) where: Base-Base interactions energy: -111.160 where: short stacking energy: -70.097 Base-Backbone interact. energy: 0.626 local terms energy: -159.514582 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: 10.547 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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -917.657429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.657429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.657429 (E_RNA) where: Base-Base interactions energy: -644.344 where: short stacking energy: -269.703 Base-Backbone interact. energy: 5.904 local terms energy: -279.216975 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -63.812 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -68.390 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -886.884740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.884740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.884740 (E_RNA) where: Base-Base interactions energy: -584.459 where: short stacking energy: -268.539 Base-Backbone interact. energy: -0.073 local terms energy: -302.353565 where: bonds (distance) C4'-P energy: -56.408 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -63.105 flat angles P-C4'-P energy: -46.479 tors. eta vs tors. theta energy: -78.049 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: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -774.087437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.087437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.087437 (E_RNA) where: Base-Base interactions energy: -494.637 where: short stacking energy: -229.856 Base-Backbone interact. energy: -0.756 local terms energy: -278.694136 where: bonds (distance) C4'-P energy: -60.223 bonds (distance) P-C4' energy: -65.802 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -63.768 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -774.639071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.639071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.639071 (E_RNA) where: Base-Base interactions energy: -517.086 where: short stacking energy: -227.280 Base-Backbone interact. energy: -0.325 local terms energy: -257.227723 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -60.139 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: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -699.621172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.621172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.621172 (E_RNA) where: Base-Base interactions energy: -457.932 where: short stacking energy: -204.942 Base-Backbone interact. energy: -0.722 local terms energy: -240.967743 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -58.497 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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -662.394303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.394303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.394303 (E_RNA) where: Base-Base interactions energy: -421.552 where: short stacking energy: -195.010 Base-Backbone interact. energy: 1.481 local terms energy: -242.324006 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -63.418 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -48.646 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: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -535.394500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.394500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.394500 (E_RNA) where: Base-Base interactions energy: -330.232 where: short stacking energy: -152.596 Base-Backbone interact. energy: -1.527 local terms energy: -203.635437 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -30.367 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: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -386.938935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.938935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.938935 (E_RNA) where: Base-Base interactions energy: -224.744 where: short stacking energy: -103.662 Base-Backbone interact. energy: -0.772 local terms energy: -161.422988 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -15.916 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: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -273.572768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.572768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.572768 (E_RNA) where: Base-Base interactions energy: -98.415 where: short stacking energy: -87.807 Base-Backbone interact. energy: -1.989 local terms energy: -173.168148 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -6.589 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: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -238.827850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.827850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.827850 (E_RNA) where: Base-Base interactions energy: -80.089 where: short stacking energy: -75.187 Base-Backbone interact. energy: 0.682 local terms energy: -159.421561 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: 2.044 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: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -922.295020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.295020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.295020 (E_RNA) where: Base-Base interactions energy: -629.369 where: short stacking energy: -258.785 Base-Backbone interact. energy: 2.878 local terms energy: -295.804353 where: bonds (distance) C4'-P energy: -59.363 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -64.713 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -72.296 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: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -898.090093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.090093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.090093 (E_RNA) where: Base-Base interactions energy: -600.552 where: short stacking energy: -275.516 Base-Backbone interact. energy: -0.401 local terms energy: -297.137259 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -65.222 flat angles P-C4'-P energy: -49.305 tors. eta vs tors. theta energy: -78.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -772.630898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.630898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.630898 (E_RNA) where: Base-Base interactions energy: -506.163 where: short stacking energy: -224.025 Base-Backbone interact. energy: 0.031 local terms energy: -266.498303 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -53.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -784.556150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.556150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.556150 (E_RNA) where: Base-Base interactions energy: -511.506 where: short stacking energy: -226.243 Base-Backbone interact. energy: 0.234 local terms energy: -273.283764 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -63.282 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: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -703.739364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.739364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.739364 (E_RNA) where: Base-Base interactions energy: -450.793 where: short stacking energy: -220.937 Base-Backbone interact. energy: -1.132 local terms energy: -251.814331 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -648.346147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.346147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.346147 (E_RNA) where: Base-Base interactions energy: -406.959 where: short stacking energy: -172.025 Base-Backbone interact. energy: -0.322 local terms energy: -241.065107 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -526.814631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.814631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.814631 (E_RNA) where: Base-Base interactions energy: -311.907 where: short stacking energy: -165.279 Base-Backbone interact. energy: 1.354 local terms energy: -216.260977 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -35.854 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: 61 Temperature: 1.250000 Total energy: -382.014320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.014320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.014320 (E_RNA) where: Base-Base interactions energy: -202.281 where: short stacking energy: -121.194 Base-Backbone interact. energy: 1.904 local terms energy: -181.638076 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -13.663 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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -284.737922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.737922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.737922 (E_RNA) where: Base-Base interactions energy: -116.623 where: short stacking energy: -99.301 Base-Backbone interact. energy: 0.104 local terms energy: -168.219455 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -7.031 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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -243.713269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.713269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.713269 (E_RNA) where: Base-Base interactions energy: -98.185 where: short stacking energy: -70.377 Base-Backbone interact. energy: 2.500 local terms energy: -148.027994 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: 13.813 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: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -920.908531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.908531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.908531 (E_RNA) where: Base-Base interactions energy: -610.381 where: short stacking energy: -278.862 Base-Backbone interact. energy: -0.098 local terms energy: -310.430169 where: bonds (distance) C4'-P energy: -64.046 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -62.428 flat angles P-C4'-P energy: -48.535 tors. eta vs tors. theta energy: -80.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -881.098505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.098505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.098505 (E_RNA) where: Base-Base interactions energy: -614.671 where: short stacking energy: -250.329 Base-Backbone interact. energy: 0.995 local terms energy: -267.422440 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -65.271 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -66.159 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: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -821.762867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.762867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.762867 (E_RNA) where: Base-Base interactions energy: -551.809 where: short stacking energy: -245.959 Base-Backbone interact. energy: -1.349 local terms energy: -268.605097 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -65.357 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -65.681 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: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -752.954638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.954638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.954638 (E_RNA) where: Base-Base interactions energy: -494.240 where: short stacking energy: -232.932 Base-Backbone interact. energy: -2.202 local terms energy: -256.511663 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -55.935 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: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -723.284112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.284112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.284112 (E_RNA) where: Base-Base interactions energy: -463.270 where: short stacking energy: -227.516 Base-Backbone interact. energy: -0.423 local terms energy: -259.591547 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -63.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -635.713738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.713738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.713738 (E_RNA) where: Base-Base interactions energy: -417.276 where: short stacking energy: -200.014 Base-Backbone interact. energy: -0.447 local terms energy: -217.990398 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -51.033 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: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -497.336303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.336303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.336303 (E_RNA) where: Base-Base interactions energy: -287.871 where: short stacking energy: -140.304 Base-Backbone interact. energy: 4.253 local terms energy: -213.718240 where: bonds (distance) C4'-P energy: -57.514 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -16.070 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: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -348.984962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.984962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.984962 (E_RNA) where: Base-Base interactions energy: -180.900 where: short stacking energy: -96.728 Base-Backbone interact. energy: -1.795 local terms energy: -166.290419 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: 2.723 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: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -261.825724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.825724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.825724 (E_RNA) where: Base-Base interactions energy: -91.566 where: short stacking energy: -92.174 Base-Backbone interact. energy: -4.290 local terms energy: -165.969883 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: 5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -238.724741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.724741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.724741 (E_RNA) where: Base-Base interactions energy: -80.782 where: short stacking energy: -76.728 Base-Backbone interact. energy: 2.555 local terms energy: -160.497078 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -29.970 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: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -934.307629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.307629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.307629 (E_RNA) where: Base-Base interactions energy: -610.240 where: short stacking energy: -297.164 Base-Backbone interact. energy: -1.117 local terms energy: -322.950294 where: bonds (distance) C4'-P energy: -63.138 bonds (distance) P-C4' energy: -63.301 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -94.446 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: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -892.731026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.731026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.731026 (E_RNA) where: Base-Base interactions energy: -617.955 where: short stacking energy: -255.903 Base-Backbone interact. energy: 1.260 local terms energy: -276.036269 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -65.313 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -72.651 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -743.888010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.888010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.888010 (E_RNA) where: Base-Base interactions energy: -489.729 where: short stacking energy: -201.679 Base-Backbone interact. energy: -0.875 local terms energy: -253.283124 where: bonds (distance) C4'-P energy: -59.639 bonds (distance) P-C4' energy: -59.350 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -36.573 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: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -735.877512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.877512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.877512 (E_RNA) where: Base-Base interactions energy: -474.135 where: short stacking energy: -211.930 Base-Backbone interact. energy: -0.348 local terms energy: -261.394473 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -61.222 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -60.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -740.183954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.183954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.183954 (E_RNA) where: Base-Base interactions energy: -468.685 where: short stacking energy: -223.031 Base-Backbone interact. energy: -2.953 local terms energy: -268.545788 where: bonds (distance) C4'-P energy: -59.731 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -63.585 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: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -585.886733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.886733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.886733 (E_RNA) where: Base-Base interactions energy: -376.220 where: short stacking energy: -187.997 Base-Backbone interact. energy: -1.506 local terms energy: -208.160479 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -44.893 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: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -518.538392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.538392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.538392 (E_RNA) where: Base-Base interactions energy: -312.292 where: short stacking energy: -149.636 Base-Backbone interact. energy: 2.761 local terms energy: -209.007818 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -279.607418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.607418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.607418 (E_RNA) where: Base-Base interactions energy: -111.061 where: short stacking energy: -104.506 Base-Backbone interact. energy: 5.856 local terms energy: -174.402582 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -32.367 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: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -346.465297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.465297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.465297 (E_RNA) where: Base-Base interactions energy: -175.459 where: short stacking energy: -104.555 Base-Backbone interact. energy: -0.024 local terms energy: -170.982376 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -8.165 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: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -249.901486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.901486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.901486 (E_RNA) where: Base-Base interactions energy: -88.680 where: short stacking energy: -86.566 Base-Backbone interact. energy: -0.936 local terms energy: -160.285421 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -918.192778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.192778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.192778 (E_RNA) where: Base-Base interactions energy: -610.265 where: short stacking energy: -301.524 Base-Backbone interact. energy: -0.388 local terms energy: -307.539061 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -64.518 flat angles P-C4'-P energy: -46.660 tors. eta vs tors. theta energy: -87.334 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -909.785557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.785557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.785557 (E_RNA) where: Base-Base interactions energy: -617.333 where: short stacking energy: -265.839 Base-Backbone interact. energy: -2.952 local terms energy: -289.500026 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -71.322 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -74.447 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: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -775.849885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.849885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.849885 (E_RNA) where: Base-Base interactions energy: -512.219 where: short stacking energy: -238.438 Base-Backbone interact. energy: -0.466 local terms energy: -263.165011 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -58.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -745.334218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.334218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.334218 (E_RNA) where: Base-Base interactions energy: -492.705 where: short stacking energy: -208.766 Base-Backbone interact. energy: 1.122 local terms energy: -253.751409 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -722.892592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.892592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.892592 (E_RNA) where: Base-Base interactions energy: -471.585 where: short stacking energy: -206.929 Base-Backbone interact. energy: -0.927 local terms energy: -250.379798 where: bonds (distance) C4'-P energy: -58.255 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -49.070 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -638.120847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.120847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.120847 (E_RNA) where: Base-Base interactions energy: -426.593 where: short stacking energy: -191.790 Base-Backbone interact. energy: 3.817 local terms energy: -215.344652 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -54.502 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -44.399 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: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -517.463808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.463808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.463808 (E_RNA) where: Base-Base interactions energy: -314.180 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.065 local terms energy: -203.218867 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -25.561 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: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -283.534843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.534843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.534843 (E_RNA) where: Base-Base interactions energy: -105.139 where: short stacking energy: -86.804 Base-Backbone interact. energy: -0.689 local terms energy: -177.707149 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -5.432 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: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -342.432099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.432099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.432099 (E_RNA) where: Base-Base interactions energy: -174.558 where: short stacking energy: -98.592 Base-Backbone interact. energy: -2.098 local terms energy: -165.776191 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: 7.216 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: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -249.081200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.081200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.081200 (E_RNA) where: Base-Base interactions energy: -88.232 where: short stacking energy: -62.289 Base-Backbone interact. energy: -1.536 local terms energy: -159.312590 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: 6.403 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: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -928.307451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.307451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.307451 (E_RNA) where: Base-Base interactions energy: -616.625 where: short stacking energy: -297.471 Base-Backbone interact. energy: -1.486 local terms energy: -310.196375 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -57.323 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -44.554 tors. eta vs tors. theta energy: -84.895 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: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -897.546987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.546987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.546987 (E_RNA) where: Base-Base interactions energy: -591.870 where: short stacking energy: -279.120 Base-Backbone interact. energy: -2.477 local terms energy: -303.200437 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -65.971 flat angles P-C4'-P energy: -45.884 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -799.406962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.406962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.406962 (E_RNA) where: Base-Base interactions energy: -532.020 where: short stacking energy: -254.025 Base-Backbone interact. energy: -1.138 local terms energy: -266.248700 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -76.195 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: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -749.275554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.275554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.275554 (E_RNA) where: Base-Base interactions energy: -492.335 where: short stacking energy: -213.493 Base-Backbone interact. energy: 2.277 local terms energy: -259.216659 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -55.076 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: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -716.370580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.370580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.370580 (E_RNA) where: Base-Base interactions energy: -478.729 where: short stacking energy: -208.117 Base-Backbone interact. energy: 3.168 local terms energy: -240.808961 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -56.497 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -48.781 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: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -662.876151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.876151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.876151 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -186.329 Base-Backbone interact. energy: -0.088 local terms energy: -233.103457 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -35.421 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: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -552.969448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.969448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.969448 (E_RNA) where: Base-Base interactions energy: -328.774 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.853 local terms energy: -223.341906 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -36.227 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: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -278.170558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.170558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.170558 (E_RNA) where: Base-Base interactions energy: -95.306 where: short stacking energy: -94.020 Base-Backbone interact. energy: -0.934 local terms energy: -181.931069 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -6.102 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: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -251.627423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.627423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.627423 (E_RNA) where: Base-Base interactions energy: -104.841 where: short stacking energy: -78.268 Base-Backbone interact. energy: -1.503 local terms energy: -145.283463 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: 5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -239.427226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.427226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.427226 (E_RNA) where: Base-Base interactions energy: -75.991 where: short stacking energy: -72.202 Base-Backbone interact. energy: 1.778 local terms energy: -165.214156 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: 1.630 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: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -902.830660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.830660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.830660 (E_RNA) where: Base-Base interactions energy: -586.966 where: short stacking energy: -290.092 Base-Backbone interact. energy: -2.033 local terms energy: -313.831663 where: bonds (distance) C4'-P energy: -61.734 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -62.118 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -84.762 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: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -905.853667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.853667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.853667 (E_RNA) where: Base-Base interactions energy: -602.268 where: short stacking energy: -251.734 Base-Backbone interact. energy: -2.946 local terms energy: -300.639517 where: bonds (distance) C4'-P energy: -62.292 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -77.411 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: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -795.458881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.458881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.458881 (E_RNA) where: Base-Base interactions energy: -520.641 where: short stacking energy: -251.236 Base-Backbone interact. energy: -1.382 local terms energy: -273.435868 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -70.250 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: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -747.005685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.005685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.005685 (E_RNA) where: Base-Base interactions energy: -496.858 where: short stacking energy: -242.571 Base-Backbone interact. energy: -0.253 local terms energy: -249.894379 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -56.076 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: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -733.199911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.199911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.199911 (E_RNA) where: Base-Base interactions energy: -473.525 where: short stacking energy: -220.058 Base-Backbone interact. energy: 0.700 local terms energy: -260.375353 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -58.521 flat angles C4'-P-C4' energy: -60.522 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -54.763 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: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -693.460634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.460634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.460634 (E_RNA) where: Base-Base interactions energy: -459.690 where: short stacking energy: -197.365 Base-Backbone interact. energy: 0.333 local terms energy: -234.102748 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -52.098 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: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -533.976248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.976248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.976248 (E_RNA) where: Base-Base interactions energy: -331.773 where: short stacking energy: -148.704 Base-Backbone interact. energy: -1.687 local terms energy: -200.516613 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -16.430 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: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -280.596177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.596177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.596177 (E_RNA) where: Base-Base interactions energy: -107.480 where: short stacking energy: -96.961 Base-Backbone interact. energy: 1.658 local terms energy: -174.773797 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -16.000 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: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -243.153824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.153824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.153824 (E_RNA) where: Base-Base interactions energy: -89.425 where: short stacking energy: -80.357 Base-Backbone interact. energy: 1.238 local terms energy: -154.967688 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: 0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -250.169486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.169486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.169486 (E_RNA) where: Base-Base interactions energy: -90.716 where: short stacking energy: -68.310 Base-Backbone interact. energy: -0.036 local terms energy: -159.416824 where: bonds (distance) C4'-P energy: -55.356 bonds (distance) P-C4' energy: -61.696 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: 11.851 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: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -929.600205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.600205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.600205 (E_RNA) where: Base-Base interactions energy: -620.886 where: short stacking energy: -297.513 Base-Backbone interact. energy: -1.067 local terms energy: -307.647432 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -67.972 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -84.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -903.220250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.220250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.220250 (E_RNA) where: Base-Base interactions energy: -628.295 where: short stacking energy: -278.625 Base-Backbone interact. energy: -2.300 local terms energy: -272.626125 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -72.394 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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -790.346494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.346494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.346494 (E_RNA) where: Base-Base interactions energy: -511.767 where: short stacking energy: -256.325 Base-Backbone interact. energy: -0.115 local terms energy: -278.464031 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -72.050 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: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -744.506936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.506936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.506936 (E_RNA) where: Base-Base interactions energy: -473.354 where: short stacking energy: -216.695 Base-Backbone interact. energy: -0.349 local terms energy: -270.803955 where: bonds (distance) C4'-P energy: -57.686 bonds (distance) P-C4' energy: -60.605 flat angles C4'-P-C4' energy: -63.546 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -55.539 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: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -703.806264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.806264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.806264 (E_RNA) where: Base-Base interactions energy: -473.311 where: short stacking energy: -214.946 Base-Backbone interact. energy: -1.552 local terms energy: -228.943883 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -656.820089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.820089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.820089 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -187.272 Base-Backbone interact. energy: -1.033 local terms energy: -217.304104 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -579.673700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.673700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.673700 (E_RNA) where: Base-Base interactions energy: -358.000 where: short stacking energy: -166.070 Base-Backbone interact. energy: 0.641 local terms energy: -222.314624 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -58.662 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -30.362 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: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -299.153040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.153040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.153040 (E_RNA) where: Base-Base interactions energy: -125.935 where: short stacking energy: -110.239 Base-Backbone interact. energy: -1.286 local terms energy: -171.932134 where: bonds (distance) C4'-P energy: -48.111 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -6.281 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: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -259.282867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.282867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.282867 (E_RNA) where: Base-Base interactions energy: -83.352 where: short stacking energy: -77.019 Base-Backbone interact. energy: 1.360 local terms energy: -177.291098 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -3.894 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: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -250.819784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.819784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.819784 (E_RNA) where: Base-Base interactions energy: -86.548 where: short stacking energy: -51.710 Base-Backbone interact. energy: -1.539 local terms energy: -162.733265 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: 1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -916.894760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.894760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.894760 (E_RNA) where: Base-Base interactions energy: -625.448 where: short stacking energy: -273.091 Base-Backbone interact. energy: 4.063 local terms energy: -295.509459 where: bonds (distance) C4'-P energy: -56.070 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -79.505 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: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -892.091895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.091895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.091895 (E_RNA) where: Base-Base interactions energy: -571.123 where: short stacking energy: -283.254 Base-Backbone interact. energy: -3.407 local terms energy: -317.561879 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -63.616 flat angles C4'-P-C4' energy: -66.740 flat angles P-C4'-P energy: -44.046 tors. eta vs tors. theta energy: -85.105 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: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -781.875029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.875029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.875029 (E_RNA) where: Base-Base interactions energy: -486.524 where: short stacking energy: -238.099 Base-Backbone interact. energy: -0.900 local terms energy: -294.451311 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -69.779 flat angles P-C4'-P energy: -49.839 tors. eta vs tors. theta energy: -64.947 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: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -735.320604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.320604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.320604 (E_RNA) where: Base-Base interactions energy: -476.672 where: short stacking energy: -219.171 Base-Backbone interact. energy: -1.728 local terms energy: -256.920209 where: bonds (distance) C4'-P energy: -62.459 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -51.945 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: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -725.125324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.125324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.125324 (E_RNA) where: Base-Base interactions energy: -500.526 where: short stacking energy: -211.071 Base-Backbone interact. energy: -3.158 local terms energy: -221.441890 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -48.608 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: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -657.332263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.332263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.332263 (E_RNA) where: Base-Base interactions energy: -436.857 where: short stacking energy: -183.594 Base-Backbone interact. energy: 1.093 local terms energy: -221.568012 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -562.880116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.880116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.880116 (E_RNA) where: Base-Base interactions energy: -339.940 where: short stacking energy: -166.797 Base-Backbone interact. energy: 1.118 local terms energy: -224.058650 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -283.675163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.675163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.675163 (E_RNA) where: Base-Base interactions energy: -86.763 where: short stacking energy: -82.691 Base-Backbone interact. energy: -0.844 local terms energy: -196.068208 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -260.921141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.921141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.921141 (E_RNA) where: Base-Base interactions energy: -89.037 where: short stacking energy: -77.787 Base-Backbone interact. energy: 1.261 local terms energy: -173.145423 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -1.563 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: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -239.708502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.708502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.708502 (E_RNA) where: Base-Base interactions energy: -85.816 where: short stacking energy: -63.810 Base-Backbone interact. energy: 1.233 local terms energy: -155.125319 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: 3.280 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: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -904.023564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.023564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.023564 (E_RNA) where: Base-Base interactions energy: -611.139 where: short stacking energy: -261.617 Base-Backbone interact. energy: 2.647 local terms energy: -295.532026 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -66.243 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -82.775 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: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -860.994107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.994107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.994107 (E_RNA) where: Base-Base interactions energy: -554.736 where: short stacking energy: -263.747 Base-Backbone interact. energy: -0.532 local terms energy: -305.726318 where: bonds (distance) C4'-P energy: -56.817 bonds (distance) P-C4' energy: -65.683 flat angles C4'-P-C4' energy: -67.665 flat angles P-C4'-P energy: -43.543 tors. eta vs tors. theta energy: -72.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -774.849417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.849417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.849417 (E_RNA) where: Base-Base interactions energy: -495.757 where: short stacking energy: -243.340 Base-Backbone interact. energy: -2.897 local terms energy: -276.194561 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -64.376 flat angles P-C4'-P energy: -42.823 tors. eta vs tors. theta energy: -66.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -764.048205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.048205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.048205 (E_RNA) where: Base-Base interactions energy: -510.368 where: short stacking energy: -232.205 Base-Backbone interact. energy: -0.749 local terms energy: -252.931297 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -59.761 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -60.814 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: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -725.235150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.235150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.235150 (E_RNA) where: Base-Base interactions energy: -491.280 where: short stacking energy: -216.075 Base-Backbone interact. energy: 2.256 local terms energy: -236.211409 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -43.148 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: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -658.056467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.056467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.056467 (E_RNA) where: Base-Base interactions energy: -434.056 where: short stacking energy: -210.862 Base-Backbone interact. energy: 1.755 local terms energy: -225.755525 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -48.275 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: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -550.472733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.472733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.472733 (E_RNA) where: Base-Base interactions energy: -322.890 where: short stacking energy: -160.758 Base-Backbone interact. energy: 1.143 local terms energy: -228.725819 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -58.882 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -31.780 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: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -309.543154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.543154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.543154 (E_RNA) where: Base-Base interactions energy: -138.406 where: short stacking energy: -95.493 Base-Backbone interact. energy: -0.883 local terms energy: -170.254131 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: 1.693 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: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -264.091684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.091684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.091684 (E_RNA) where: Base-Base interactions energy: -80.379 where: short stacking energy: -72.549 Base-Backbone interact. energy: -0.664 local terms energy: -183.048881 where: bonds (distance) C4'-P energy: -59.968 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: 5.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -243.523492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.523492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.523492 (E_RNA) where: Base-Base interactions energy: -69.686 where: short stacking energy: -52.773 Base-Backbone interact. energy: -1.471 local terms energy: -172.365743 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: 4.406 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: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -901.294414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.294414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.294414 (E_RNA) where: Base-Base interactions energy: -614.346 where: short stacking energy: -285.028 Base-Backbone interact. energy: 1.038 local terms energy: -287.986952 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -61.152 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -80.006 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: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -901.457930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.457930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.457930 (E_RNA) where: Base-Base interactions energy: -582.295 where: short stacking energy: -269.659 Base-Backbone interact. energy: -0.818 local terms energy: -318.345087 where: bonds (distance) C4'-P energy: -58.828 bonds (distance) P-C4' energy: -66.664 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -49.769 tors. eta vs tors. theta energy: -84.054 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: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -785.299452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.299452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.299452 (E_RNA) where: Base-Base interactions energy: -518.936 where: short stacking energy: -223.287 Base-Backbone interact. energy: -1.447 local terms energy: -264.916376 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -56.555 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: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -778.124638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.124638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.124638 (E_RNA) where: Base-Base interactions energy: -524.847 where: short stacking energy: -247.923 Base-Backbone interact. energy: -0.748 local terms energy: -252.529594 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -68.284 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: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -723.650207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.650207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.650207 (E_RNA) where: Base-Base interactions energy: -462.344 where: short stacking energy: -216.616 Base-Backbone interact. energy: 0.455 local terms energy: -261.761096 where: bonds (distance) C4'-P energy: -54.821 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -53.791 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: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -643.251088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.251088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.251088 (E_RNA) where: Base-Base interactions energy: -408.597 where: short stacking energy: -189.471 Base-Backbone interact. energy: -0.390 local terms energy: -234.264366 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -536.988796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.988796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.988796 (E_RNA) where: Base-Base interactions energy: -361.564 where: short stacking energy: -156.383 Base-Backbone interact. energy: 4.672 local terms energy: -180.096414 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -21.181 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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -296.351665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.351665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.351665 (E_RNA) where: Base-Base interactions energy: -118.437 where: short stacking energy: -90.953 Base-Backbone interact. energy: -0.405 local terms energy: -177.509730 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -252.542226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.542226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.542226 (E_RNA) where: Base-Base interactions energy: -93.160 where: short stacking energy: -80.367 Base-Backbone interact. energy: 1.068 local terms energy: -160.450302 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -1.223 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: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -236.708137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.708137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.708137 (E_RNA) where: Base-Base interactions energy: -80.319 where: short stacking energy: -77.384 Base-Backbone interact. energy: -0.448 local terms energy: -155.941085 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -10.718 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: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -897.215044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.215044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.215044 (E_RNA) where: Base-Base interactions energy: -607.503 where: short stacking energy: -254.683 Base-Backbone interact. energy: -0.786 local terms energy: -288.926128 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -64.849 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -76.133 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: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -900.890134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.890134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.890134 (E_RNA) where: Base-Base interactions energy: -597.353 where: short stacking energy: -282.467 Base-Backbone interact. energy: -0.186 local terms energy: -303.351396 where: bonds (distance) C4'-P energy: -57.139 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -64.860 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -82.274 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: 71 Temperature: 1.000000 Total energy: -807.215957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.215957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.215957 (E_RNA) where: Base-Base interactions energy: -522.002 where: short stacking energy: -244.843 Base-Backbone interact. energy: -2.168 local terms energy: -283.045884 where: bonds (distance) C4'-P energy: -59.522 bonds (distance) P-C4' energy: -59.149 flat angles C4'-P-C4' energy: -67.261 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -64.013 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: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -769.398536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.398536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.398536 (E_RNA) where: Base-Base interactions energy: -500.014 where: short stacking energy: -209.826 Base-Backbone interact. energy: -1.956 local terms energy: -267.428655 where: bonds (distance) C4'-P energy: -56.888 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -61.499 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -54.141 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: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -750.132095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.132095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.132095 (E_RNA) where: Base-Base interactions energy: -482.758 where: short stacking energy: -222.754 Base-Backbone interact. energy: 0.435 local terms energy: -267.809213 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -64.519 flat angles C4'-P-C4' energy: -55.483 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -52.908 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: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -649.584057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.584057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.584057 (E_RNA) where: Base-Base interactions energy: -449.407 where: short stacking energy: -192.821 Base-Backbone interact. energy: 1.072 local terms energy: -201.248833 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -38.941 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: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -563.042935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.042935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.042935 (E_RNA) where: Base-Base interactions energy: -339.096 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.958 local terms energy: -222.988076 where: bonds (distance) C4'-P energy: -57.011 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -37.004 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: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -273.459722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.459722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.459722 (E_RNA) where: Base-Base interactions energy: -91.041 where: short stacking energy: -80.698 Base-Backbone interact. energy: -0.713 local terms energy: -181.706243 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -10.318 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: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -315.898786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.898786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.898786 (E_RNA) where: Base-Base interactions energy: -127.096 where: short stacking energy: -106.179 Base-Backbone interact. energy: 0.069 local terms energy: -188.871511 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -12.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -229.626044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.626044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.626044 (E_RNA) where: Base-Base interactions energy: -76.780 where: short stacking energy: -57.757 Base-Backbone interact. energy: 0.422 local terms energy: -153.268370 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: 16.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -926.427858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.427858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.427858 (E_RNA) where: Base-Base interactions energy: -616.928 where: short stacking energy: -292.468 Base-Backbone interact. energy: -0.377 local terms energy: -309.122805 where: bonds (distance) C4'-P energy: -62.051 bonds (distance) P-C4' energy: -57.948 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -85.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -879.559434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.559434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.559434 (E_RNA) where: Base-Base interactions energy: -602.221 where: short stacking energy: -249.317 Base-Backbone interact. energy: -2.125 local terms energy: -275.213327 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -69.686 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: 72 Temperature: 1.000000 Total energy: -784.699392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.699392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.699392 (E_RNA) where: Base-Base interactions energy: -506.245 where: short stacking energy: -206.658 Base-Backbone interact. energy: -0.286 local terms energy: -278.168462 where: bonds (distance) C4'-P energy: -60.282 bonds (distance) P-C4' energy: -59.566 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -54.526 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: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -752.722583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.722583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.722583 (E_RNA) where: Base-Base interactions energy: -482.951 where: short stacking energy: -225.071 Base-Backbone interact. energy: 1.161 local terms energy: -270.932080 where: bonds (distance) C4'-P energy: -59.097 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -63.211 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: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -747.060774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.060774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.060774 (E_RNA) where: Base-Base interactions energy: -482.065 where: short stacking energy: -225.126 Base-Backbone interact. energy: -2.472 local terms energy: -262.524265 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -57.567 flat angles C4'-P-C4' energy: -62.650 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -61.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -673.372471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.372471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.372471 (E_RNA) where: Base-Base interactions energy: -440.732 where: short stacking energy: -190.439 Base-Backbone interact. energy: -1.081 local terms energy: -231.558680 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -540.674519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.674519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.674519 (E_RNA) where: Base-Base interactions energy: -317.535 where: short stacking energy: -143.116 Base-Backbone interact. energy: -0.479 local terms energy: -222.660320 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -55.905 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -30.576 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: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -280.010722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.010722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.010722 (E_RNA) where: Base-Base interactions energy: -103.238 where: short stacking energy: -76.101 Base-Backbone interact. energy: 0.766 local terms energy: -177.538333 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: 4.294 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: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -262.942586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.942586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.942586 (E_RNA) where: Base-Base interactions energy: -103.812 where: short stacking energy: -72.864 Base-Backbone interact. energy: 2.686 local terms energy: -161.816858 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: 5.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -255.854674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.854674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.854674 (E_RNA) where: Base-Base interactions energy: -109.687 where: short stacking energy: -59.492 Base-Backbone interact. energy: -2.517 local terms energy: -143.651291 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: 2.128 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: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -914.644676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.644676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.644676 (E_RNA) where: Base-Base interactions energy: -600.396 where: short stacking energy: -283.244 Base-Backbone interact. energy: -0.625 local terms energy: -313.623789 where: bonds (distance) C4'-P energy: -57.873 bonds (distance) P-C4' energy: -57.115 flat angles C4'-P-C4' energy: -69.287 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -83.976 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: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -868.123150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.123150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.123150 (E_RNA) where: Base-Base interactions energy: -609.061 where: short stacking energy: -249.408 Base-Backbone interact. energy: -1.962 local terms energy: -257.100136 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -61.256 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: 73 Temperature: 1.000000 Total energy: -788.354312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.354312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.354312 (E_RNA) where: Base-Base interactions energy: -517.879 where: short stacking energy: -225.528 Base-Backbone interact. energy: -1.872 local terms energy: -268.604005 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -65.354 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: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -742.268647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.268647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.268647 (E_RNA) where: Base-Base interactions energy: -463.428 where: short stacking energy: -219.657 Base-Backbone interact. energy: -0.561 local terms energy: -278.279478 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -57.121 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -750.171493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.171493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.171493 (E_RNA) where: Base-Base interactions energy: -482.976 where: short stacking energy: -203.989 Base-Backbone interact. energy: -0.754 local terms energy: -266.441134 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -60.627 flat angles C4'-P-C4' energy: -66.141 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -54.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -646.083148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.083148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.083148 (E_RNA) where: Base-Base interactions energy: -414.792 where: short stacking energy: -185.265 Base-Backbone interact. energy: 1.269 local terms energy: -232.559501 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -50.235 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: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -560.914015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.914015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.914015 (E_RNA) where: Base-Base interactions energy: -334.195 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.804 local terms energy: -225.915162 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -43.464 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: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -283.928040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.928040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.928040 (E_RNA) where: Base-Base interactions energy: -116.837 where: short stacking energy: -80.355 Base-Backbone interact. energy: -1.853 local terms energy: -165.237783 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -1.491 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: 73 Temperature: 1.300000 Total energy: -258.156146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.156146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.156146 (E_RNA) where: Base-Base interactions energy: -101.901 where: short stacking energy: -79.733 Base-Backbone interact. energy: -1.007 local terms energy: -155.248495 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: 14.481 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: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -229.083000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.083000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.083000 (E_RNA) where: Base-Base interactions energy: -78.857 where: short stacking energy: -72.977 Base-Backbone interact. energy: 2.937 local terms energy: -153.162767 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: 3.523 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: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -913.980231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.980231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.980231 (E_RNA) where: Base-Base interactions energy: -588.597 where: short stacking energy: -285.093 Base-Backbone interact. energy: -2.218 local terms energy: -323.165911 where: bonds (distance) C4'-P energy: -57.259 bonds (distance) P-C4' energy: -63.330 flat angles C4'-P-C4' energy: -70.404 flat angles P-C4'-P energy: -48.798 tors. eta vs tors. theta energy: -83.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -870.053118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.053118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.053118 (E_RNA) where: Base-Base interactions energy: -575.333 where: short stacking energy: -236.755 Base-Backbone interact. energy: 1.931 local terms energy: -296.651852 where: bonds (distance) C4'-P energy: -64.566 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -71.610 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -62.960 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: 74 Temperature: 1.000000 Total energy: -782.845052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.845052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.845052 (E_RNA) where: Base-Base interactions energy: -515.450 where: short stacking energy: -238.661 Base-Backbone interact. energy: -1.540 local terms energy: -265.855027 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -66.700 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: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -750.708754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.708754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.708754 (E_RNA) where: Base-Base interactions energy: -474.068 where: short stacking energy: -227.023 Base-Backbone interact. energy: -0.826 local terms energy: -275.815179 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -59.963 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -64.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -740.727117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.727117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.727117 (E_RNA) where: Base-Base interactions energy: -490.025 where: short stacking energy: -227.475 Base-Backbone interact. energy: -2.529 local terms energy: -248.172774 where: bonds (distance) C4'-P energy: -52.603 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -55.755 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: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -626.747575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.747575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.747575 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -177.487 Base-Backbone interact. energy: -0.551 local terms energy: -226.130985 where: bonds (distance) C4'-P energy: -56.262 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -38.805 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: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -552.344120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.344120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.344120 (E_RNA) where: Base-Base interactions energy: -332.533 where: short stacking energy: -145.477 Base-Backbone interact. energy: 1.898 local terms energy: -221.709470 where: bonds (distance) C4'-P energy: -59.263 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -292.654391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.654391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.654391 (E_RNA) where: Base-Base interactions energy: -112.613 where: short stacking energy: -78.108 Base-Backbone interact. energy: -0.677 local terms energy: -179.365086 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: 2.376 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: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -252.210372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.210372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.210372 (E_RNA) where: Base-Base interactions energy: -77.443 where: short stacking energy: -63.745 Base-Backbone interact. energy: 0.429 local terms energy: -175.196942 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -60.461 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: 6.113 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -232.263587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.263587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.263587 (E_RNA) where: Base-Base interactions energy: -71.024 where: short stacking energy: -49.794 Base-Backbone interact. energy: 0.699 local terms energy: -161.938625 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -17.079 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: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -924.960965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.960965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.960965 (E_RNA) where: Base-Base interactions energy: -604.829 where: short stacking energy: -281.274 Base-Backbone interact. energy: 0.906 local terms energy: -321.037995 where: bonds (distance) C4'-P energy: -63.523 bonds (distance) P-C4' energy: -63.132 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -49.346 tors. eta vs tors. theta energy: -83.365 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: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -877.266838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.266838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.266838 (E_RNA) where: Base-Base interactions energy: -600.620 where: short stacking energy: -249.174 Base-Backbone interact. energy: -1.908 local terms energy: -274.738706 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -45.846 tors. eta vs tors. theta energy: -70.593 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: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -791.633233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.633233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.633233 (E_RNA) where: Base-Base interactions energy: -538.136 where: short stacking energy: -237.215 Base-Backbone interact. energy: -0.796 local terms energy: -252.701967 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -59.240 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: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -726.649005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.649005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.649005 (E_RNA) where: Base-Base interactions energy: -473.218 where: short stacking energy: -220.048 Base-Backbone interact. energy: 0.325 local terms energy: -253.756464 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -54.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -741.222672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.222672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.222672 (E_RNA) where: Base-Base interactions energy: -483.407 where: short stacking energy: -222.853 Base-Backbone interact. energy: 0.135 local terms energy: -257.950793 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -44.353 tors. eta vs tors. theta energy: -59.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -608.188334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.188334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.188334 (E_RNA) where: Base-Base interactions energy: -375.106 where: short stacking energy: -178.237 Base-Backbone interact. energy: -1.767 local terms energy: -231.315026 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -60.452 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -40.282 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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -556.571150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.571150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.571150 (E_RNA) where: Base-Base interactions energy: -327.246 where: short stacking energy: -175.457 Base-Backbone interact. energy: -0.885 local terms energy: -228.440117 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -38.026 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: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -327.925878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.925878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.925878 (E_RNA) where: Base-Base interactions energy: -156.590 where: short stacking energy: -101.406 Base-Backbone interact. energy: -2.194 local terms energy: -169.142152 where: bonds (distance) C4'-P energy: -59.494 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: 0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -266.498054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.498054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.498054 (E_RNA) where: Base-Base interactions energy: -105.555 where: short stacking energy: -92.608 Base-Backbone interact. energy: 2.047 local terms energy: -162.990157 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -59.406 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: 0.097 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: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -235.508865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.508865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.508865 (E_RNA) where: Base-Base interactions energy: -73.999 where: short stacking energy: -56.949 Base-Backbone interact. energy: -1.244 local terms energy: -160.265869 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: 7.072 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: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -906.147264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.147264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.147264 (E_RNA) where: Base-Base interactions energy: -602.119 where: short stacking energy: -284.186 Base-Backbone interact. energy: 0.166 local terms energy: -304.193889 where: bonds (distance) C4'-P energy: -61.835 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -59.153 flat angles P-C4'-P energy: -48.953 tors. eta vs tors. theta energy: -81.848 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: 76 Temperature: 0.950000 Total energy: -841.640120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.640120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.640120 (E_RNA) where: Base-Base interactions energy: -560.684 where: short stacking energy: -236.888 Base-Backbone interact. energy: -1.237 local terms energy: -279.719945 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -59.366 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -67.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -788.701801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.701801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.701801 (E_RNA) where: Base-Base interactions energy: -495.759 where: short stacking energy: -262.337 Base-Backbone interact. energy: -1.374 local terms energy: -291.568932 where: bonds (distance) C4'-P energy: -58.957 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -63.377 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -72.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -731.331415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.331415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.331415 (E_RNA) where: Base-Base interactions energy: -478.517 where: short stacking energy: -225.612 Base-Backbone interact. energy: -0.563 local terms energy: -252.251949 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -60.945 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: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -677.394546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.394546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.394546 (E_RNA) where: Base-Base interactions energy: -460.433 where: short stacking energy: -184.432 Base-Backbone interact. energy: 1.005 local terms energy: -217.966104 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -46.609 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: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -604.414648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.414648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.414648 (E_RNA) where: Base-Base interactions energy: -377.456 where: short stacking energy: -172.199 Base-Backbone interact. energy: -1.346 local terms energy: -225.613513 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -52.927 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: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -524.741066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.741066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.741066 (E_RNA) where: Base-Base interactions energy: -303.845 where: short stacking energy: -142.941 Base-Backbone interact. energy: 0.514 local terms energy: -221.409270 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -32.668 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: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -367.164620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.164620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.164620 (E_RNA) where: Base-Base interactions energy: -175.335 where: short stacking energy: -101.086 Base-Backbone interact. energy: -0.355 local terms energy: -191.475070 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -14.251 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: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -277.559925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.559925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.559925 (E_RNA) where: Base-Base interactions energy: -108.476 where: short stacking energy: -81.949 Base-Backbone interact. energy: -0.391 local terms energy: -168.692033 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -61.320 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -233.516067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.516067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.516067 (E_RNA) where: Base-Base interactions energy: -98.066 where: short stacking energy: -93.114 Base-Backbone interact. energy: -0.151 local terms energy: -135.298814 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: 0.064 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: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -912.964116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.964116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.964116 (E_RNA) where: Base-Base interactions energy: -592.334 where: short stacking energy: -297.798 Base-Backbone interact. energy: -0.214 local terms energy: -320.416283 where: bonds (distance) C4'-P energy: -61.076 bonds (distance) P-C4' energy: -62.829 flat angles C4'-P-C4' energy: -68.615 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -83.710 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: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -852.440566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.440566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.440566 (E_RNA) where: Base-Base interactions energy: -573.809 where: short stacking energy: -244.819 Base-Backbone interact. energy: -0.715 local terms energy: -277.916790 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -66.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -748.609632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.609632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.609632 (E_RNA) where: Base-Base interactions energy: -465.109 where: short stacking energy: -220.040 Base-Backbone interact. energy: -0.789 local terms energy: -282.710894 where: bonds (distance) C4'-P energy: -61.416 bonds (distance) P-C4' energy: -58.264 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -63.917 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: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -772.375932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.375932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.375932 (E_RNA) where: Base-Base interactions energy: -507.994 where: short stacking energy: -244.586 Base-Backbone interact. energy: -0.488 local terms energy: -263.894073 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -60.495 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -64.815 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: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -692.706209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.706209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.706209 (E_RNA) where: Base-Base interactions energy: -447.110 where: short stacking energy: -202.154 Base-Backbone interact. energy: -1.073 local terms energy: -244.523264 where: bonds (distance) C4'-P energy: -57.355 bonds (distance) P-C4' energy: -62.345 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -49.699 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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -609.259799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.259799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.259799 (E_RNA) where: Base-Base interactions energy: -383.233 where: short stacking energy: -177.894 Base-Backbone interact. energy: 0.317 local terms energy: -226.344026 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -523.573125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.573125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.573125 (E_RNA) where: Base-Base interactions energy: -291.873 where: short stacking energy: -140.482 Base-Backbone interact. energy: -0.806 local terms energy: -230.893677 where: bonds (distance) C4'-P energy: -60.532 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -370.302405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.302405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.302405 (E_RNA) where: Base-Base interactions energy: -177.672 where: short stacking energy: -101.500 Base-Backbone interact. energy: -0.639 local terms energy: -191.991840 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -293.190961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.190961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.190961 (E_RNA) where: Base-Base interactions energy: -117.117 where: short stacking energy: -79.390 Base-Backbone interact. energy: 0.682 local terms energy: -176.756096 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -11.597 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: 77 Temperature: 1.350000 Total energy: -246.739835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.739835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.739835 (E_RNA) where: Base-Base interactions energy: -80.907 where: short stacking energy: -76.219 Base-Backbone interact. energy: 0.300 local terms energy: -166.132811 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: 1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -899.609298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.609298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.609298 (E_RNA) where: Base-Base interactions energy: -587.672 where: short stacking energy: -278.889 Base-Backbone interact. energy: -1.145 local terms energy: -310.791650 where: bonds (distance) C4'-P energy: -56.047 bonds (distance) P-C4' energy: -60.054 flat angles C4'-P-C4' energy: -69.250 flat angles P-C4'-P energy: -48.651 tors. eta vs tors. theta energy: -76.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -864.401375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.401375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.401375 (E_RNA) where: Base-Base interactions energy: -574.822 where: short stacking energy: -238.935 Base-Backbone interact. energy: -1.853 local terms energy: -287.725792 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -71.206 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -58.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -772.903739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.903739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.903739 (E_RNA) where: Base-Base interactions energy: -503.080 where: short stacking energy: -252.732 Base-Backbone interact. energy: -0.198 local terms energy: -269.625800 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -59.100 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -62.365 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: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -763.324855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.324855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.324855 (E_RNA) where: Base-Base interactions energy: -479.509 where: short stacking energy: -236.173 Base-Backbone interact. energy: -0.317 local terms energy: -283.499272 where: bonds (distance) C4'-P energy: -61.828 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -60.353 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -65.482 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: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -699.246557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.246557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.246557 (E_RNA) where: Base-Base interactions energy: -452.549 where: short stacking energy: -209.940 Base-Backbone interact. energy: -0.986 local terms energy: -245.711309 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -57.544 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -59.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -630.058232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.058232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.058232 (E_RNA) where: Base-Base interactions energy: -407.353 where: short stacking energy: -186.085 Base-Backbone interact. energy: 0.120 local terms energy: -222.825221 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -540.402053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.402053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.402053 (E_RNA) where: Base-Base interactions energy: -333.939 where: short stacking energy: -177.892 Base-Backbone interact. energy: 0.225 local terms energy: -206.687330 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -36.723 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: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -361.985891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.985891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.985891 (E_RNA) where: Base-Base interactions energy: -189.417 where: short stacking energy: -107.162 Base-Backbone interact. energy: -1.652 local terms energy: -170.917500 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -26.166 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: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -243.977330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.977330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.977330 (E_RNA) where: Base-Base interactions energy: -98.916 where: short stacking energy: -90.387 Base-Backbone interact. energy: 0.113 local terms energy: -145.174162 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: 8.383 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: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -259.506177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.506177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.506177 (E_RNA) where: Base-Base interactions energy: -94.027 where: short stacking energy: -44.991 Base-Backbone interact. energy: -1.612 local terms energy: -163.867029 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -13.501 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: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -883.735155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.735155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.735155 (E_RNA) where: Base-Base interactions energy: -578.531 where: short stacking energy: -279.969 Base-Backbone interact. energy: -2.935 local terms energy: -302.269080 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -45.052 tors. eta vs tors. theta energy: -82.650 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: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -846.165818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.165818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.165818 (E_RNA) where: Base-Base interactions energy: -559.006 where: short stacking energy: -246.976 Base-Backbone interact. energy: -0.729 local terms energy: -286.430944 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -65.874 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -62.095 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: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -780.632391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.632391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.632391 (E_RNA) where: Base-Base interactions energy: -498.733 where: short stacking energy: -243.876 Base-Backbone interact. energy: -1.699 local terms energy: -280.200282 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -62.903 flat angles C4'-P-C4' energy: -61.618 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -59.620 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: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -763.149699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.149699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.149699 (E_RNA) where: Base-Base interactions energy: -505.580 where: short stacking energy: -234.180 Base-Backbone interact. energy: -0.869 local terms energy: -256.700852 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -62.904 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -58.545 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: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -688.116285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.116285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.116285 (E_RNA) where: Base-Base interactions energy: -444.874 where: short stacking energy: -187.632 Base-Backbone interact. energy: -0.677 local terms energy: -242.565279 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -37.982 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -662.410003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.410003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.410003 (E_RNA) where: Base-Base interactions energy: -409.856 where: short stacking energy: -199.633 Base-Backbone interact. energy: -1.980 local terms energy: -250.574141 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -63.288 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -52.338 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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -521.277899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.277899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.277899 (E_RNA) where: Base-Base interactions energy: -280.600 where: short stacking energy: -148.055 Base-Backbone interact. energy: -1.584 local terms energy: -239.094037 where: bonds (distance) C4'-P energy: -57.173 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -31.575 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: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -352.485935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.485935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.485935 (E_RNA) where: Base-Base interactions energy: -165.620 where: short stacking energy: -106.372 Base-Backbone interact. energy: -0.415 local terms energy: -186.450493 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -6.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -245.902399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.902399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.902399 (E_RNA) where: Base-Base interactions energy: -67.524 where: short stacking energy: -64.986 Base-Backbone interact. energy: 0.117 local terms energy: -178.495804 where: bonds (distance) C4'-P energy: -60.476 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: 4.144 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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -249.388106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.388106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.388106 (E_RNA) where: Base-Base interactions energy: -87.655 where: short stacking energy: -73.903 Base-Backbone interact. energy: -1.983 local terms energy: -159.750808 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: 6.784 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: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -891.079615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.079615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.079615 (E_RNA) where: Base-Base interactions energy: -586.944 where: short stacking energy: -285.947 Base-Backbone interact. energy: -1.402 local terms energy: -302.733757 where: bonds (distance) C4'-P energy: -60.685 bonds (distance) P-C4' energy: -58.668 flat angles C4'-P-C4' energy: -69.930 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -83.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -874.567015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.567015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.567015 (E_RNA) where: Base-Base interactions energy: -587.532 where: short stacking energy: -270.092 Base-Backbone interact. energy: -2.058 local terms energy: -284.977689 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -70.566 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -66.789 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: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -789.877148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.877148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.877148 (E_RNA) where: Base-Base interactions energy: -512.708 where: short stacking energy: -218.723 Base-Backbone interact. energy: 0.485 local terms energy: -277.653544 where: bonds (distance) C4'-P energy: -62.753 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -42.456 tors. eta vs tors. theta energy: -62.950 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: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -756.645526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.645526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.645526 (E_RNA) where: Base-Base interactions energy: -489.686 where: short stacking energy: -242.958 Base-Backbone interact. energy: -0.523 local terms energy: -266.436330 where: bonds (distance) C4'-P energy: -55.914 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -64.446 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: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -708.308437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.308437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.308437 (E_RNA) where: Base-Base interactions energy: -452.284 where: short stacking energy: -217.649 Base-Backbone interact. energy: -2.045 local terms energy: -253.979237 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -56.974 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: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -687.522354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.522354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.522354 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -196.429 Base-Backbone interact. energy: 0.841 local terms energy: -250.814855 where: bonds (distance) C4'-P energy: -57.056 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -64.153 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -55.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -526.917875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.917875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.917875 (E_RNA) where: Base-Base interactions energy: -295.699 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.350 local terms energy: -230.869165 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -59.506 flat angles P-C4'-P energy: -46.038 tors. eta vs tors. theta energy: -32.555 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: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -378.109520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.109520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.109520 (E_RNA) where: Base-Base interactions energy: -178.493 where: short stacking energy: -117.201 Base-Backbone interact. energy: -0.691 local terms energy: -198.926302 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -63.401 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -10.896 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: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -293.226371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.226371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.226371 (E_RNA) where: Base-Base interactions energy: -114.774 where: short stacking energy: -83.337 Base-Backbone interact. energy: 3.744 local terms energy: -182.196063 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -5.009 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: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -237.072132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.072132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.072132 (E_RNA) where: Base-Base interactions energy: -87.436 where: short stacking energy: -63.200 Base-Backbone interact. energy: -1.215 local terms energy: -148.421319 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: 9.019 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: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -871.772937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.772937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.772937 (E_RNA) where: Base-Base interactions energy: -566.865 where: short stacking energy: -265.272 Base-Backbone interact. energy: -1.495 local terms energy: -303.413689 where: bonds (distance) C4'-P energy: -58.519 bonds (distance) P-C4' energy: -62.461 flat angles C4'-P-C4' energy: -66.101 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -74.569 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -825.882419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.882419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.882419 (E_RNA) where: Base-Base interactions energy: -545.281 where: short stacking energy: -258.786 Base-Backbone interact. energy: 0.909 local terms energy: -281.510914 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -62.292 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -69.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -852.979453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.979453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.979453 (E_RNA) where: Base-Base interactions energy: -566.790 where: short stacking energy: -255.578 Base-Backbone interact. energy: -0.255 local terms energy: -285.934293 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -62.708 flat angles C4'-P-C4' energy: -67.629 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -60.451 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: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -755.288832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.288832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.288832 (E_RNA) where: Base-Base interactions energy: -484.290 where: short stacking energy: -224.755 Base-Backbone interact. energy: -0.172 local terms energy: -270.827339 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -63.840 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -63.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -697.827608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.827608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.827608 (E_RNA) where: Base-Base interactions energy: -478.166 where: short stacking energy: -222.987 Base-Backbone interact. energy: 3.203 local terms energy: -222.864426 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -44.550 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -653.254947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.254947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.254947 (E_RNA) where: Base-Base interactions energy: -398.280 where: short stacking energy: -181.553 Base-Backbone interact. energy: -2.505 local terms energy: -252.469719 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -58.372 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -50.406 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: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -491.187485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.187485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.187485 (E_RNA) where: Base-Base interactions energy: -301.069 where: short stacking energy: -148.151 Base-Backbone interact. energy: 0.088 local terms energy: -190.206135 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -21.397 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: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -386.080036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.080036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.080036 (E_RNA) where: Base-Base interactions energy: -199.250 where: short stacking energy: -108.282 Base-Backbone interact. energy: -1.097 local terms energy: -185.733000 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -6.534 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: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -262.402663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.402663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.402663 (E_RNA) where: Base-Base interactions energy: -78.409 where: short stacking energy: -60.186 Base-Backbone interact. energy: -0.853 local terms energy: -183.140734 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: 0.974 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: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -276.267886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.267886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.267886 (E_RNA) where: Base-Base interactions energy: -109.026 where: short stacking energy: -52.866 Base-Backbone interact. energy: 1.529 local terms energy: -168.770753 where: bonds (distance) C4'-P energy: -55.063 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: 6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -891.519293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.519293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.519293 (E_RNA) where: Base-Base interactions energy: -595.845 where: short stacking energy: -267.395 Base-Backbone interact. energy: -2.826 local terms energy: -292.847525 where: bonds (distance) C4'-P energy: -59.211 bonds (distance) P-C4' energy: -57.330 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -75.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -846.243193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.243193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.243193 (E_RNA) where: Base-Base interactions energy: -553.199 where: short stacking energy: -256.876 Base-Backbone interact. energy: -1.793 local terms energy: -291.251520 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -65.093 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: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -852.657938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.657938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.657938 (E_RNA) where: Base-Base interactions energy: -568.047 where: short stacking energy: -230.346 Base-Backbone interact. energy: -0.937 local terms energy: -283.673280 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -62.065 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -44.135 tors. eta vs tors. theta energy: -62.940 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: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -750.475439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.475439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.475439 (E_RNA) where: Base-Base interactions energy: -473.477 where: short stacking energy: -231.543 Base-Backbone interact. energy: 0.253 local terms energy: -277.251223 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -60.963 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -70.453 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: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -689.365970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.365970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.365970 (E_RNA) where: Base-Base interactions energy: -451.191 where: short stacking energy: -198.889 Base-Backbone interact. energy: 0.040 local terms energy: -238.214747 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -63.195 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -39.941 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: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -624.661928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.661928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.661928 (E_RNA) where: Base-Base interactions energy: -383.336 where: short stacking energy: -191.738 Base-Backbone interact. energy: -0.737 local terms energy: -240.588822 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -53.326 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -511.561558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.561558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.561558 (E_RNA) where: Base-Base interactions energy: -305.680 where: short stacking energy: -169.246 Base-Backbone interact. energy: 1.784 local terms energy: -207.665920 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -36.378 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: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -358.517534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.517534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.517534 (E_RNA) where: Base-Base interactions energy: -175.171 where: short stacking energy: -104.797 Base-Backbone interact. energy: -0.895 local terms energy: -182.451951 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -259.636042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.636042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.636042 (E_RNA) where: Base-Base interactions energy: -100.727 where: short stacking energy: -81.853 Base-Backbone interact. energy: 2.412 local terms energy: -161.320867 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: 2.879 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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -237.791492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.791492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.791492 (E_RNA) where: Base-Base interactions energy: -92.242 where: short stacking energy: -69.230 Base-Backbone interact. energy: 0.581 local terms energy: -146.130063 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: 14.017 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: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -917.411981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.411981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.411981 (E_RNA) where: Base-Base interactions energy: -617.898 where: short stacking energy: -279.127 Base-Backbone interact. energy: -0.658 local terms energy: -298.856500 where: bonds (distance) C4'-P energy: -59.457 bonds (distance) P-C4' energy: -59.448 flat angles C4'-P-C4' energy: -66.969 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -73.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -834.805126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.805126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.805126 (E_RNA) where: Base-Base interactions energy: -544.684 where: short stacking energy: -251.169 Base-Backbone interact. energy: 0.743 local terms energy: -290.864362 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -62.107 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -50.220 tors. eta vs tors. theta energy: -70.094 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -825.755207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.755207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.755207 (E_RNA) where: Base-Base interactions energy: -562.483 where: short stacking energy: -232.970 Base-Backbone interact. energy: -1.712 local terms energy: -261.559690 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -71.021 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: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -768.634118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.634118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.634118 (E_RNA) where: Base-Base interactions energy: -490.245 where: short stacking energy: -226.719 Base-Backbone interact. energy: -1.000 local terms energy: -277.388991 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -62.540 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -70.367 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: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -679.425553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.425553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.425553 (E_RNA) where: Base-Base interactions energy: -423.378 where: short stacking energy: -196.223 Base-Backbone interact. energy: -0.614 local terms energy: -255.433778 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -53.428 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: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -642.080987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.080987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.080987 (E_RNA) where: Base-Base interactions energy: -416.891 where: short stacking energy: -181.284 Base-Backbone interact. energy: -1.164 local terms energy: -224.026047 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -492.356549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.356549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.356549 (E_RNA) where: Base-Base interactions energy: -285.143 where: short stacking energy: -121.202 Base-Backbone interact. energy: -0.700 local terms energy: -206.513191 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -21.890 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: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -342.640913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.640913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.640913 (E_RNA) where: Base-Base interactions energy: -146.804 where: short stacking energy: -91.142 Base-Backbone interact. energy: 1.288 local terms energy: -197.124168 where: bonds (distance) C4'-P energy: -58.273 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -7.225 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: 83 Temperature: 1.300000 Total energy: -269.648169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.648169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.648169 (E_RNA) where: Base-Base interactions energy: -93.922 where: short stacking energy: -78.174 Base-Backbone interact. energy: 1.529 local terms energy: -177.254889 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -55.195 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -8.006 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: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -260.376650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.376650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.376650 (E_RNA) where: Base-Base interactions energy: -98.329 where: short stacking energy: -78.820 Base-Backbone interact. energy: 2.459 local terms energy: -164.506570 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -913.348084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.348084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.348084 (E_RNA) where: Base-Base interactions energy: -615.746 where: short stacking energy: -277.165 Base-Backbone interact. energy: -0.650 local terms energy: -296.952368 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -65.214 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -74.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -852.464746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.464746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.464746 (E_RNA) where: Base-Base interactions energy: -560.571 where: short stacking energy: -280.972 Base-Backbone interact. energy: 0.187 local terms energy: -292.080305 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -78.426 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: 84 Temperature: 1.000000 Total energy: -811.863808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.863808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.863808 (E_RNA) where: Base-Base interactions energy: -536.827 where: short stacking energy: -226.676 Base-Backbone interact. energy: -1.729 local terms energy: -273.307565 where: bonds (distance) C4'-P energy: -55.093 bonds (distance) P-C4' energy: -63.215 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -56.009 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: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -773.697252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.697252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.697252 (E_RNA) where: Base-Base interactions energy: -499.896 where: short stacking energy: -226.115 Base-Backbone interact. energy: -0.217 local terms energy: -273.585004 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -68.897 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: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -740.801080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.801080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.801080 (E_RNA) where: Base-Base interactions energy: -492.447 where: short stacking energy: -228.232 Base-Backbone interact. energy: 0.447 local terms energy: -248.801427 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -36.173 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -588.259258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.259258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.259258 (E_RNA) where: Base-Base interactions energy: -366.454 where: short stacking energy: -170.390 Base-Backbone interact. energy: -1.799 local terms energy: -220.006162 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -44.527 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: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -506.249935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.249935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.249935 (E_RNA) where: Base-Base interactions energy: -300.843 where: short stacking energy: -159.451 Base-Backbone interact. energy: 0.746 local terms energy: -206.152962 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -30.843 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: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -329.578863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.578863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.578863 (E_RNA) where: Base-Base interactions energy: -161.341 where: short stacking energy: -100.695 Base-Backbone interact. energy: 1.514 local terms energy: -169.751074 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: 0.340 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: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -273.626339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.626339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.626339 (E_RNA) where: Base-Base interactions energy: -69.809 where: short stacking energy: -65.238 Base-Backbone interact. energy: -1.828 local terms energy: -201.989095 where: bonds (distance) C4'-P energy: -58.667 bonds (distance) P-C4' energy: -57.285 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: 0.159 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: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -250.122675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.122675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.122675 (E_RNA) where: Base-Base interactions energy: -86.601 where: short stacking energy: -80.529 Base-Backbone interact. energy: -1.088 local terms energy: -162.433610 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: 4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -904.982155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.982155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.982155 (E_RNA) where: Base-Base interactions energy: -585.868 where: short stacking energy: -272.254 Base-Backbone interact. energy: 0.558 local terms energy: -319.672785 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -66.790 flat angles C4'-P-C4' energy: -71.206 flat angles P-C4'-P energy: -50.656 tors. eta vs tors. theta energy: -81.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -836.919432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.919432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.919432 (E_RNA) where: Base-Base interactions energy: -539.453 where: short stacking energy: -266.767 Base-Backbone interact. energy: -0.450 local terms energy: -297.015658 where: bonds (distance) C4'-P energy: -52.175 bonds (distance) P-C4' energy: -62.536 flat angles C4'-P-C4' energy: -66.227 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -73.534 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: 85 Temperature: 1.000000 Total energy: -831.625752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.625752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.625752 (E_RNA) where: Base-Base interactions energy: -566.825 where: short stacking energy: -240.254 Base-Backbone interact. energy: -2.027 local terms energy: -262.773157 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -742.352286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.352286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.352286 (E_RNA) where: Base-Base interactions energy: -485.318 where: short stacking energy: -231.836 Base-Backbone interact. energy: -1.923 local terms energy: -255.111127 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -690.811113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.811113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.811113 (E_RNA) where: Base-Base interactions energy: -444.600 where: short stacking energy: -195.583 Base-Backbone interact. energy: 2.420 local terms energy: -248.631470 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -51.320 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: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -552.718836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.718836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.718836 (E_RNA) where: Base-Base interactions energy: -340.370 where: short stacking energy: -136.184 Base-Backbone interact. energy: -0.924 local terms energy: -211.424385 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -25.941 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: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -514.287197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.287197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.287197 (E_RNA) where: Base-Base interactions energy: -300.919 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.399 local terms energy: -212.968842 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -33.327 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: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -326.929962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.929962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.929962 (E_RNA) where: Base-Base interactions energy: -142.027 where: short stacking energy: -94.178 Base-Backbone interact. energy: 0.562 local terms energy: -185.464584 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -25.681 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: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -276.562292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.562292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.562292 (E_RNA) where: Base-Base interactions energy: -90.855 where: short stacking energy: -81.105 Base-Backbone interact. energy: -0.395 local terms energy: -185.311969 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -1.582 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: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -267.474147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.474147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.474147 (E_RNA) where: Base-Base interactions energy: -122.195 where: short stacking energy: -84.743 Base-Backbone interact. energy: -0.053 local terms energy: -145.225782 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -3.390 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: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -913.050226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.050226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.050226 (E_RNA) where: Base-Base interactions energy: -611.406 where: short stacking energy: -290.704 Base-Backbone interact. energy: -1.680 local terms energy: -299.964603 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -59.693 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -44.663 tors. eta vs tors. theta energy: -85.933 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: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -822.206141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.206141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.206141 (E_RNA) where: Base-Base interactions energy: -541.256 where: short stacking energy: -255.736 Base-Backbone interact. energy: -1.370 local terms energy: -279.580515 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -71.455 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: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -850.071877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.071877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.071877 (E_RNA) where: Base-Base interactions energy: -561.670 where: short stacking energy: -241.827 Base-Backbone interact. energy: -1.626 local terms energy: -286.775561 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -68.122 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: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -753.005168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.005168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.005168 (E_RNA) where: Base-Base interactions energy: -489.852 where: short stacking energy: -231.405 Base-Backbone interact. energy: -0.658 local terms energy: -262.495621 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -71.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -723.181250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.181250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.181250 (E_RNA) where: Base-Base interactions energy: -479.998 where: short stacking energy: -210.367 Base-Backbone interact. energy: -0.690 local terms energy: -242.494207 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -55.720 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -50.311 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: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -571.330592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.330592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.330592 (E_RNA) where: Base-Base interactions energy: -335.780 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.182 local terms energy: -235.368613 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -58.521 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -39.305 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: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -535.450640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.450640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.450640 (E_RNA) where: Base-Base interactions energy: -311.194 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.848 local terms energy: -223.408760 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -42.131 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: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -289.768279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.768279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.768279 (E_RNA) where: Base-Base interactions energy: -118.008 where: short stacking energy: -82.381 Base-Backbone interact. energy: -1.239 local terms energy: -170.521702 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -1.408 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -265.323586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.323586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.323586 (E_RNA) where: Base-Base interactions energy: -92.451 where: short stacking energy: -81.120 Base-Backbone interact. energy: 2.948 local terms energy: -175.821267 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: 1.232 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: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -240.681814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.681814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.681814 (E_RNA) where: Base-Base interactions energy: -78.105 where: short stacking energy: -68.131 Base-Backbone interact. energy: 0.294 local terms energy: -162.871234 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: 10.582 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: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -910.431812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.431812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.431812 (E_RNA) where: Base-Base interactions energy: -598.103 where: short stacking energy: -281.602 Base-Backbone interact. energy: -0.239 local terms energy: -312.090315 where: bonds (distance) C4'-P energy: -62.935 bonds (distance) P-C4' energy: -65.057 flat angles C4'-P-C4' energy: -66.217 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -73.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -827.901740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.901740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.901740 (E_RNA) where: Base-Base interactions energy: -530.501 where: short stacking energy: -269.522 Base-Backbone interact. energy: -1.441 local terms energy: -295.959755 where: bonds (distance) C4'-P energy: -54.059 bonds (distance) P-C4' energy: -57.848 flat angles C4'-P-C4' energy: -59.798 flat angles P-C4'-P energy: -46.520 tors. eta vs tors. theta energy: -77.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -839.340727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.340727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.340727 (E_RNA) where: Base-Base interactions energy: -535.691 where: short stacking energy: -238.816 Base-Backbone interact. energy: -0.701 local terms energy: -302.948428 where: bonds (distance) C4'-P energy: -61.053 bonds (distance) P-C4' energy: -65.018 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -47.600 tors. eta vs tors. theta energy: -70.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -758.988046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.988046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.988046 (E_RNA) where: Base-Base interactions energy: -488.047 where: short stacking energy: -238.523 Base-Backbone interact. energy: -0.553 local terms energy: -270.388667 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -57.780 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -67.649 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: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -725.383083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.383083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.383083 (E_RNA) where: Base-Base interactions energy: -463.412 where: short stacking energy: -206.264 Base-Backbone interact. energy: -1.141 local terms energy: -260.830899 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -41.381 tors. eta vs tors. theta energy: -60.758 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: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -552.272378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.272378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.272378 (E_RNA) where: Base-Base interactions energy: -350.240 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.512 local terms energy: -201.520746 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -30.901 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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -476.037599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.037599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.037599 (E_RNA) where: Base-Base interactions energy: -285.946 where: short stacking energy: -138.204 Base-Backbone interact. energy: -1.528 local terms energy: -188.564087 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -333.685417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.685417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.685417 (E_RNA) where: Base-Base interactions energy: -139.706 where: short stacking energy: -129.458 Base-Backbone interact. energy: -0.877 local terms energy: -193.101734 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -20.366 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: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -271.375462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.375462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.375462 (E_RNA) where: Base-Base interactions energy: -102.115 where: short stacking energy: -99.277 Base-Backbone interact. energy: -1.707 local terms energy: -167.553356 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: 7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -226.923136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.923136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.923136 (E_RNA) where: Base-Base interactions energy: -90.945 where: short stacking energy: -58.306 Base-Backbone interact. energy: 4.416 local terms energy: -140.394326 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: 16.268 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: 88 Temperature: 0.900000 Total energy: -921.644138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.644138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.644138 (E_RNA) where: Base-Base interactions energy: -606.443 where: short stacking energy: -295.381 Base-Backbone interact. energy: -0.975 local terms energy: -314.226389 where: bonds (distance) C4'-P energy: -58.584 bonds (distance) P-C4' energy: -70.600 flat angles C4'-P-C4' energy: -64.478 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -83.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -848.481657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.481657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.481657 (E_RNA) where: Base-Base interactions energy: -550.393 where: short stacking energy: -256.831 Base-Backbone interact. energy: -2.166 local terms energy: -295.923024 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -61.487 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -47.186 tors. eta vs tors. theta energy: -77.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -826.068958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.068958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.068958 (E_RNA) where: Base-Base interactions energy: -533.225 where: short stacking energy: -247.461 Base-Backbone interact. energy: 0.993 local terms energy: -293.836689 where: bonds (distance) C4'-P energy: -55.852 bonds (distance) P-C4' energy: -63.965 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -46.034 tors. eta vs tors. theta energy: -67.538 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: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -753.057321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.057321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.057321 (E_RNA) where: Base-Base interactions energy: -490.848 where: short stacking energy: -220.961 Base-Backbone interact. energy: -1.103 local terms energy: -261.106792 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -69.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -678.736652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.736652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.736652 (E_RNA) where: Base-Base interactions energy: -443.883 where: short stacking energy: -193.293 Base-Backbone interact. energy: 1.179 local terms energy: -236.031776 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -56.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -545.383548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.383548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.383548 (E_RNA) where: Base-Base interactions energy: -319.739 where: short stacking energy: -155.347 Base-Backbone interact. energy: -1.920 local terms energy: -223.724330 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -38.630 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: 88 Temperature: 1.200000 Total energy: -462.802470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.802470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.802470 (E_RNA) where: Base-Base interactions energy: -263.057 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.604 local terms energy: -199.142288 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -316.596628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.596628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.596628 (E_RNA) where: Base-Base interactions energy: -125.902 where: short stacking energy: -93.870 Base-Backbone interact. energy: -1.086 local terms energy: -189.608036 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -12.715 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: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -247.445720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.445720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.445720 (E_RNA) where: Base-Base interactions energy: -88.486 where: short stacking energy: -77.919 Base-Backbone interact. energy: 3.868 local terms energy: -162.827346 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -21.430 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: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -263.984460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.984460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.984460 (E_RNA) where: Base-Base interactions energy: -99.713 where: short stacking energy: -65.090 Base-Backbone interact. energy: -0.613 local terms energy: -163.658315 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -20.843 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: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -895.458332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.458332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.458332 (E_RNA) where: Base-Base interactions energy: -586.373 where: short stacking energy: -287.067 Base-Backbone interact. energy: -1.438 local terms energy: -307.646762 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -63.411 flat angles C4'-P-C4' energy: -70.306 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -76.988 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: 89 Temperature: 0.950000 Total energy: -839.714775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.714775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.714775 (E_RNA) where: Base-Base interactions energy: -561.039 where: short stacking energy: -250.184 Base-Backbone interact. energy: -1.508 local terms energy: -277.168006 where: bonds (distance) C4'-P energy: -58.181 bonds (distance) P-C4' energy: -62.271 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -66.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -841.215602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.215602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.215602 (E_RNA) where: Base-Base interactions energy: -553.522 where: short stacking energy: -247.106 Base-Backbone interact. energy: -0.305 local terms energy: -287.388528 where: bonds (distance) C4'-P energy: -67.305 bonds (distance) P-C4' energy: -63.009 flat angles C4'-P-C4' energy: -61.550 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -64.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -757.425137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.425137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.425137 (E_RNA) where: Base-Base interactions energy: -489.399 where: short stacking energy: -205.219 Base-Backbone interact. energy: 0.970 local terms energy: -268.995938 where: bonds (distance) C4'-P energy: -59.342 bonds (distance) P-C4' energy: -53.049 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -65.898 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: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -711.729679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.729679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.729679 (E_RNA) where: Base-Base interactions energy: -457.178 where: short stacking energy: -205.910 Base-Backbone interact. energy: 0.040 local terms energy: -254.591730 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -55.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -568.872006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.872006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.872006 (E_RNA) where: Base-Base interactions energy: -333.854 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.630 local terms energy: -234.387716 where: bonds (distance) C4'-P energy: -55.950 bonds (distance) P-C4' energy: -60.678 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -532.228415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.228415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.228415 (E_RNA) where: Base-Base interactions energy: -322.655 where: short stacking energy: -157.160 Base-Backbone interact. energy: 1.109 local terms energy: -210.683090 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -31.046 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: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -275.507853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.507853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.507853 (E_RNA) where: Base-Base interactions energy: -92.709 where: short stacking energy: -66.842 Base-Backbone interact. energy: 1.563 local terms energy: -184.362204 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: 4.182 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: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -304.114423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.114423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.114423 (E_RNA) where: Base-Base interactions energy: -142.078 where: short stacking energy: -85.497 Base-Backbone interact. energy: 2.980 local terms energy: -165.017273 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -0.199 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: 89 Temperature: 1.350000 Total energy: -255.491532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.491532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.491532 (E_RNA) where: Base-Base interactions energy: -71.772 where: short stacking energy: -69.206 Base-Backbone interact. energy: -0.713 local terms energy: -183.005883 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -3.591 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: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -901.917642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.917642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.917642 (E_RNA) where: Base-Base interactions energy: -597.821 where: short stacking energy: -269.117 Base-Backbone interact. energy: -1.996 local terms energy: -302.101331 where: bonds (distance) C4'-P energy: -58.814 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -65.974 flat angles P-C4'-P energy: -47.206 tors. eta vs tors. theta energy: -74.939 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: 90 Temperature: 0.950000 Total energy: -843.369924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.369924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.369924 (E_RNA) where: Base-Base interactions energy: -568.717 where: short stacking energy: -237.688 Base-Backbone interact. energy: -0.718 local terms energy: -273.935179 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -64.909 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -63.483 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: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -817.288413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.288413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.288413 (E_RNA) where: Base-Base interactions energy: -552.319 where: short stacking energy: -232.401 Base-Backbone interact. energy: -0.307 local terms energy: -264.662961 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -66.001 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -63.986 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: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -728.619131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.619131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.619131 (E_RNA) where: Base-Base interactions energy: -461.171 where: short stacking energy: -234.588 Base-Backbone interact. energy: -0.782 local terms energy: -266.666621 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -57.610 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: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -677.407846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.407846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.407846 (E_RNA) where: Base-Base interactions energy: -448.381 where: short stacking energy: -194.278 Base-Backbone interact. energy: -2.284 local terms energy: -226.742290 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -609.653027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.653027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.653027 (E_RNA) where: Base-Base interactions energy: -377.198 where: short stacking energy: -195.798 Base-Backbone interact. energy: -0.694 local terms energy: -231.761544 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -48.674 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: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -483.502609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.502609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.502609 (E_RNA) where: Base-Base interactions energy: -290.938 where: short stacking energy: -129.546 Base-Backbone interact. energy: -1.637 local terms energy: -190.927048 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -28.103 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -292.914390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.914390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.914390 (E_RNA) where: Base-Base interactions energy: -102.987 where: short stacking energy: -96.382 Base-Backbone interact. energy: 0.730 local terms energy: -190.657697 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -8.737 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: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -270.056719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.056719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.056719 (E_RNA) where: Base-Base interactions energy: -96.542 where: short stacking energy: -76.980 Base-Backbone interact. energy: -0.431 local terms energy: -173.083990 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -4.873 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: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -237.203018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.203018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.203018 (E_RNA) where: Base-Base interactions energy: -78.178 where: short stacking energy: -69.112 Base-Backbone interact. energy: 4.692 local terms energy: -163.716913 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -35.258 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: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -926.422999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.422999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.422999 (E_RNA) where: Base-Base interactions energy: -624.394 where: short stacking energy: -287.394 Base-Backbone interact. energy: -0.244 local terms energy: -301.785000 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -44.582 tors. eta vs tors. theta energy: -82.896 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: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -863.657749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.657749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.657749 (E_RNA) where: Base-Base interactions energy: -562.150 where: short stacking energy: -236.400 Base-Backbone interact. energy: 0.791 local terms energy: -302.299037 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -62.415 flat angles C4'-P-C4' energy: -67.399 flat angles P-C4'-P energy: -44.672 tors. eta vs tors. theta energy: -71.010 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -805.431286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.431286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.431286 (E_RNA) where: Base-Base interactions energy: -525.439 where: short stacking energy: -229.855 Base-Backbone interact. energy: -1.003 local terms energy: -278.988850 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -65.255 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -66.359 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: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -668.853024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.853024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.853024 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -197.765 Base-Backbone interact. energy: -2.244 local terms energy: -262.306281 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -58.201 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -49.361 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: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -739.518349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.518349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.518349 (E_RNA) where: Base-Base interactions energy: -507.498 where: short stacking energy: -215.964 Base-Backbone interact. energy: -1.203 local terms energy: -230.817571 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -571.848119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.848119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848119 (E_RNA) where: Base-Base interactions energy: -338.922 where: short stacking energy: -172.784 Base-Backbone interact. energy: -1.563 local terms energy: -231.362904 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -38.251 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: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -477.106444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.106444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.106444 (E_RNA) where: Base-Base interactions energy: -256.180 where: short stacking energy: -140.771 Base-Backbone interact. energy: 0.149 local terms energy: -221.075499 where: bonds (distance) C4'-P energy: -57.940 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -25.772 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: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -304.858714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.858714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.858714 (E_RNA) where: Base-Base interactions energy: -102.369 where: short stacking energy: -94.443 Base-Backbone interact. energy: 0.041 local terms energy: -202.530412 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -18.292 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: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -249.961091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.961091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.961091 (E_RNA) where: Base-Base interactions energy: -94.937 where: short stacking energy: -71.410 Base-Backbone interact. energy: 0.381 local terms energy: -155.405578 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: 14.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -269.899647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.899647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.899647 (E_RNA) where: Base-Base interactions energy: -106.789 where: short stacking energy: -90.154 Base-Backbone interact. energy: -1.063 local terms energy: -162.047280 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: 4.286 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: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -897.004468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.004468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.004468 (E_RNA) where: Base-Base interactions energy: -597.184 where: short stacking energy: -270.513 Base-Backbone interact. energy: -1.496 local terms energy: -298.324661 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -60.331 flat angles C4'-P-C4' energy: -63.273 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -77.094 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: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -873.809932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.809932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.809932 (E_RNA) where: Base-Base interactions energy: -586.339 where: short stacking energy: -262.047 Base-Backbone interact. energy: -2.158 local terms energy: -285.313738 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -72.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -818.076121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.076121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.076121 (E_RNA) where: Base-Base interactions energy: -537.740 where: short stacking energy: -242.095 Base-Backbone interact. energy: -0.472 local terms energy: -279.864273 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -66.572 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: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -697.312242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.312242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.312242 (E_RNA) where: Base-Base interactions energy: -437.864 where: short stacking energy: -203.072 Base-Backbone interact. energy: -1.124 local terms energy: -258.323917 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -61.433 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -51.551 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: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -719.645099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.645099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.645099 (E_RNA) where: Base-Base interactions energy: -450.568 where: short stacking energy: -220.993 Base-Backbone interact. energy: -0.335 local terms energy: -268.742358 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -58.667 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -64.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -571.901296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.901296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.901296 (E_RNA) where: Base-Base interactions energy: -332.998 where: short stacking energy: -183.831 Base-Backbone interact. energy: -0.042 local terms energy: -238.860775 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -49.838 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: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -443.279403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.279403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.279403 (E_RNA) where: Base-Base interactions energy: -246.458 where: short stacking energy: -111.581 Base-Backbone interact. energy: 1.381 local terms energy: -198.202152 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -16.073 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: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -282.491104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.491104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.491104 (E_RNA) where: Base-Base interactions energy: -119.598 where: short stacking energy: -74.775 Base-Backbone interact. energy: 0.699 local terms energy: -163.592042 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: 6.685 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: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -270.057962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.057962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.057962 (E_RNA) where: Base-Base interactions energy: -116.998 where: short stacking energy: -99.397 Base-Backbone interact. energy: 2.591 local terms energy: -155.651565 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: 4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -247.606711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.606711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.606711 (E_RNA) where: Base-Base interactions energy: -78.630 where: short stacking energy: -73.367 Base-Backbone interact. energy: 2.469 local terms energy: -171.446244 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: 2.758 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: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -915.189063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.189063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.189063 (E_RNA) where: Base-Base interactions energy: -600.037 where: short stacking energy: -283.357 Base-Backbone interact. energy: -1.368 local terms energy: -313.783498 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -63.298 flat angles C4'-P-C4' energy: -67.744 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -82.670 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: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -890.831145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.831145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.831145 (E_RNA) where: Base-Base interactions energy: -592.516 where: short stacking energy: -276.897 Base-Backbone interact. energy: 0.253 local terms energy: -298.568269 where: bonds (distance) C4'-P energy: -57.363 bonds (distance) P-C4' energy: -57.786 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -81.921 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: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -800.814470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.814470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.814470 (E_RNA) where: Base-Base interactions energy: -526.149 where: short stacking energy: -247.944 Base-Backbone interact. energy: 1.104 local terms energy: -275.769093 where: bonds (distance) C4'-P energy: -60.023 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -65.954 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: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -770.607343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.607343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.607343 (E_RNA) where: Base-Base interactions energy: -497.198 where: short stacking energy: -253.215 Base-Backbone interact. energy: 2.373 local terms energy: -275.782612 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -66.785 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -73.132 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: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -672.775430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.775430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.775430 (E_RNA) where: Base-Base interactions energy: -432.135 where: short stacking energy: -203.237 Base-Backbone interact. energy: -0.200 local terms energy: -240.441016 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -53.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -550.368451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.368451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368451 (E_RNA) where: Base-Base interactions energy: -331.404 where: short stacking energy: -154.775 Base-Backbone interact. energy: -2.344 local terms energy: -216.620998 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -35.481 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: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -462.771664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.771664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.771664 (E_RNA) where: Base-Base interactions energy: -256.249 where: short stacking energy: -133.752 Base-Backbone interact. energy: -0.896 local terms energy: -205.626362 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -27.657 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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -289.164467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.164467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.164467 (E_RNA) where: Base-Base interactions energy: -115.611 where: short stacking energy: -74.853 Base-Backbone interact. energy: 1.403 local terms energy: -174.957308 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -0.859 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: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -306.539071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.539071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.539071 (E_RNA) where: Base-Base interactions energy: -137.262 where: short stacking energy: -85.964 Base-Backbone interact. energy: 0.273 local terms energy: -169.549969 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -5.217 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: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -250.786060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.786060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.786060 (E_RNA) where: Base-Base interactions energy: -79.721 where: short stacking energy: -54.692 Base-Backbone interact. energy: -0.434 local terms energy: -170.630475 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: 4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -902.801509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.801509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.801509 (E_RNA) where: Base-Base interactions energy: -582.199 where: short stacking energy: -290.319 Base-Backbone interact. energy: -0.510 local terms energy: -320.092824 where: bonds (distance) C4'-P energy: -60.284 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -69.550 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -84.283 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: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -888.625090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.625090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.625090 (E_RNA) where: Base-Base interactions energy: -597.739 where: short stacking energy: -269.320 Base-Backbone interact. energy: -0.242 local terms energy: -290.643578 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -60.390 flat angles P-C4'-P energy: -49.954 tors. eta vs tors. theta energy: -74.456 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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -782.125057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.125057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.125057 (E_RNA) where: Base-Base interactions energy: -523.699 where: short stacking energy: -231.878 Base-Backbone interact. energy: -0.508 local terms energy: -257.917399 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -67.405 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: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -772.691325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.691325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.691325 (E_RNA) where: Base-Base interactions energy: -521.471 where: short stacking energy: -232.197 Base-Backbone interact. energy: -1.836 local terms energy: -249.384171 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -60.840 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -61.995 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -641.516320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.516320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.516320 (E_RNA) where: Base-Base interactions energy: -421.102 where: short stacking energy: -181.774 Base-Backbone interact. energy: -1.808 local terms energy: -218.605974 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -33.908 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: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -611.241013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.241013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.241013 (E_RNA) where: Base-Base interactions energy: -363.530 where: short stacking energy: -174.317 Base-Backbone interact. energy: 0.149 local terms energy: -247.859347 where: bonds (distance) C4'-P energy: -59.394 bonds (distance) P-C4' energy: -59.477 flat angles C4'-P-C4' energy: -59.284 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -36.621 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: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -463.246178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.246178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.246178 (E_RNA) where: Base-Base interactions energy: -237.597 where: short stacking energy: -116.293 Base-Backbone interact. energy: -0.273 local terms energy: -225.376805 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -61.320 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -22.346 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: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -322.228442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.228442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.228442 (E_RNA) where: Base-Base interactions energy: -142.976 where: short stacking energy: -93.786 Base-Backbone interact. energy: -0.505 local terms energy: -178.747697 where: bonds (distance) C4'-P energy: -61.039 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -3.832 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: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -332.604698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.604698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.604698 (E_RNA) where: Base-Base interactions energy: -160.958 where: short stacking energy: -108.122 Base-Backbone interact. energy: 0.589 local terms energy: -172.235537 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -15.337 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: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -243.677019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.677019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.677019 (E_RNA) where: Base-Base interactions energy: -111.554 where: short stacking energy: -83.355 Base-Backbone interact. energy: -1.585 local terms energy: -130.538100 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: 12.008 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: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -915.280249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.280249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.280249 (E_RNA) where: Base-Base interactions energy: -608.972 where: short stacking energy: -301.428 Base-Backbone interact. energy: -1.726 local terms energy: -304.582432 where: bonds (distance) C4'-P energy: -58.197 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -69.546 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -83.823 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: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -889.736781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.736781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.736781 (E_RNA) where: Base-Base interactions energy: -591.303 where: short stacking energy: -258.374 Base-Backbone interact. energy: -1.996 local terms energy: -296.437494 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -62.930 flat angles C4'-P-C4' energy: -60.202 flat angles P-C4'-P energy: -53.893 tors. eta vs tors. theta energy: -65.102 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: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -805.551033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.551033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.551033 (E_RNA) where: Base-Base interactions energy: -537.902 where: short stacking energy: -238.131 Base-Backbone interact. energy: 4.182 local terms energy: -271.830966 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -61.665 flat angles C4'-P-C4' energy: -61.159 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -62.436 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: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -739.562104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.562104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.562104 (E_RNA) where: Base-Base interactions energy: -458.688 where: short stacking energy: -218.970 Base-Backbone interact. energy: -0.815 local terms energy: -280.059049 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -59.010 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -64.714 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: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -673.788889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.788889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.788889 (E_RNA) where: Base-Base interactions energy: -419.810 where: short stacking energy: -180.690 Base-Backbone interact. energy: 0.067 local terms energy: -254.046707 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -67.106 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -41.479 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: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -588.907518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.907518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.907518 (E_RNA) where: Base-Base interactions energy: -359.508 where: short stacking energy: -174.126 Base-Backbone interact. energy: -0.216 local terms energy: -229.182847 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -44.676 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: 95 Temperature: 1.200000 Total energy: -479.620319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.620319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.620319 (E_RNA) where: Base-Base interactions energy: -287.487 where: short stacking energy: -137.402 Base-Backbone interact. energy: -0.679 local terms energy: -191.454313 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -342.676297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.676297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.676297 (E_RNA) where: Base-Base interactions energy: -167.182 where: short stacking energy: -91.467 Base-Backbone interact. energy: 1.188 local terms energy: -176.682261 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -8.051 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: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -343.997856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.997856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.997856 (E_RNA) where: Base-Base interactions energy: -168.526 where: short stacking energy: -113.695 Base-Backbone interact. energy: -1.430 local terms energy: -174.041501 where: bonds (distance) C4'-P energy: -56.433 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -14.577 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: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -244.610246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.610246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.610246 (E_RNA) where: Base-Base interactions energy: -106.014 where: short stacking energy: -83.145 Base-Backbone interact. energy: -0.541 local terms energy: -138.055022 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: 0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -929.002277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.002277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.002277 (E_RNA) where: Base-Base interactions energy: -634.870 where: short stacking energy: -273.897 Base-Backbone interact. energy: -0.566 local terms energy: -293.566946 where: bonds (distance) C4'-P energy: -59.776 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -76.213 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: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -897.529481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.529481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.529481 (E_RNA) where: Base-Base interactions energy: -604.253 where: short stacking energy: -288.826 Base-Backbone interact. energy: -1.287 local terms energy: -291.989530 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -67.763 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -79.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -792.452473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.452473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.452473 (E_RNA) where: Base-Base interactions energy: -512.568 where: short stacking energy: -222.231 Base-Backbone interact. energy: -0.792 local terms energy: -279.092183 where: bonds (distance) C4'-P energy: -56.276 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -66.079 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -55.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -768.045516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.045516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.045516 (E_RNA) where: Base-Base interactions energy: -507.006 where: short stacking energy: -238.197 Base-Backbone interact. energy: 1.514 local terms energy: -262.553414 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -47.434 tors. eta vs tors. theta energy: -68.100 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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -652.710733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.710733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.710733 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -185.173 Base-Backbone interact. energy: -2.353 local terms energy: -236.049902 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -40.852 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: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -559.272494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.272494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.272494 (E_RNA) where: Base-Base interactions energy: -330.815 where: short stacking energy: -170.177 Base-Backbone interact. energy: -1.883 local terms energy: -226.574416 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -35.967 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: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -522.253977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.253977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.253977 (E_RNA) where: Base-Base interactions energy: -321.116 where: short stacking energy: -140.209 Base-Backbone interact. energy: -2.425 local terms energy: -198.713312 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -18.575 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: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -327.614261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.614261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.614261 (E_RNA) where: Base-Base interactions energy: -151.747 where: short stacking energy: -93.041 Base-Backbone interact. energy: 1.800 local terms energy: -177.667224 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -3.685 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: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -248.663299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.663299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.663299 (E_RNA) where: Base-Base interactions energy: -66.606 where: short stacking energy: -48.698 Base-Backbone interact. energy: -1.298 local terms energy: -180.758481 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: 10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -279.340143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.340143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.340143 (E_RNA) where: Base-Base interactions energy: -126.094 where: short stacking energy: -81.009 Base-Backbone interact. energy: 0.762 local terms energy: -154.008518 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -20.662 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: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -942.076257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.076257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.076257 (E_RNA) where: Base-Base interactions energy: -641.280 where: short stacking energy: -281.713 Base-Backbone interact. energy: 0.192 local terms energy: -300.987728 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -48.099 tors. eta vs tors. theta energy: -80.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -888.649904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.649904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.649904 (E_RNA) where: Base-Base interactions energy: -580.627 where: short stacking energy: -277.337 Base-Backbone interact. energy: -1.911 local terms energy: -306.111589 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -43.912 tors. eta vs tors. theta energy: -81.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -828.477793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.477793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.477793 (E_RNA) where: Base-Base interactions energy: -558.633 where: short stacking energy: -240.589 Base-Backbone interact. energy: -1.252 local terms energy: -268.592928 where: bonds (distance) C4'-P energy: -60.431 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -68.874 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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -759.127269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.127269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.127269 (E_RNA) where: Base-Base interactions energy: -491.801 where: short stacking energy: -230.843 Base-Backbone interact. energy: 4.801 local terms energy: -272.127435 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -64.402 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -69.444 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: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -670.141077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.141077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.141077 (E_RNA) where: Base-Base interactions energy: -427.489 where: short stacking energy: -193.539 Base-Backbone interact. energy: -1.258 local terms energy: -241.394051 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -56.824 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -55.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -578.562856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.562856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.562856 (E_RNA) where: Base-Base interactions energy: -364.957 where: short stacking energy: -158.962 Base-Backbone interact. energy: 0.191 local terms energy: -213.796852 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -32.024 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: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -537.186305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.186305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.186305 (E_RNA) where: Base-Base interactions energy: -319.785 where: short stacking energy: -161.608 Base-Backbone interact. energy: -2.141 local terms energy: -215.259618 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -41.839 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: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -327.082214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.082214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.082214 (E_RNA) where: Base-Base interactions energy: -153.263 where: short stacking energy: -105.921 Base-Backbone interact. energy: -1.557 local terms energy: -172.262286 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -253.523604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.523604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.523604 (E_RNA) where: Base-Base interactions energy: -76.187 where: short stacking energy: -70.269 Base-Backbone interact. energy: -1.144 local terms energy: -176.192787 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: 3.835 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: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -255.884318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.884318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.884318 (E_RNA) where: Base-Base interactions energy: -89.243 where: short stacking energy: -69.461 Base-Backbone interact. energy: -0.192 local terms energy: -166.449828 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: 1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -939.689553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.689553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.689553 (E_RNA) where: Base-Base interactions energy: -654.752 where: short stacking energy: -256.281 Base-Backbone interact. energy: -1.299 local terms energy: -283.638608 where: bonds (distance) C4'-P energy: -61.137 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -69.810 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: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -875.376192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.376192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.376192 (E_RNA) where: Base-Base interactions energy: -586.415 where: short stacking energy: -281.803 Base-Backbone interact. energy: -1.997 local terms energy: -286.964347 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -77.515 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: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -852.099400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.099400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.099400 (E_RNA) where: Base-Base interactions energy: -580.285 where: short stacking energy: -255.919 Base-Backbone interact. energy: 1.033 local terms energy: -272.847143 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -58.184 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -73.508 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: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -756.320434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.320434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.320434 (E_RNA) where: Base-Base interactions energy: -478.982 where: short stacking energy: -239.123 Base-Backbone interact. energy: -0.127 local terms energy: -277.211594 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -44.428 tors. eta vs tors. theta energy: -71.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -641.101963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.101963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.101963 (E_RNA) where: Base-Base interactions energy: -402.746 where: short stacking energy: -193.230 Base-Backbone interact. energy: 1.076 local terms energy: -239.432710 where: bonds (distance) C4'-P energy: -50.843 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -29.065 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: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -610.040237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.040237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.040237 (E_RNA) where: Base-Base interactions energy: -372.876 where: short stacking energy: -181.459 Base-Backbone interact. energy: 1.195 local terms energy: -238.359294 where: bonds (distance) C4'-P energy: -59.326 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -551.053726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.053726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.053726 (E_RNA) where: Base-Base interactions energy: -348.082 where: short stacking energy: -166.957 Base-Backbone interact. energy: 1.947 local terms energy: -204.919202 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -30.867 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: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -326.543051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.543051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.543051 (E_RNA) where: Base-Base interactions energy: -164.843 where: short stacking energy: -87.469 Base-Backbone interact. energy: -0.722 local terms energy: -160.978147 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: 4.080 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: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -275.824682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.824682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.824682 (E_RNA) where: Base-Base interactions energy: -100.595 where: short stacking energy: -93.572 Base-Backbone interact. energy: -1.212 local terms energy: -174.018382 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -7.260 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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -237.203786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.203786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.203786 (E_RNA) where: Base-Base interactions energy: -78.758 where: short stacking energy: -70.618 Base-Backbone interact. energy: -0.812 local terms energy: -157.633236 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: 5.886 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: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -977.922111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.922111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.922111 (E_RNA) where: Base-Base interactions energy: -679.050 where: short stacking energy: -283.607 Base-Backbone interact. energy: 1.458 local terms energy: -300.330999 where: bonds (distance) C4'-P energy: -61.716 bonds (distance) P-C4' energy: -57.642 flat angles C4'-P-C4' energy: -66.425 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -78.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -869.788805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.788805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.788805 (E_RNA) where: Base-Base interactions energy: -587.186 where: short stacking energy: -261.005 Base-Backbone interact. energy: -0.244 local terms energy: -282.358267 where: bonds (distance) C4'-P energy: -58.373 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -71.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -808.118795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.118795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.118795 (E_RNA) where: Base-Base interactions energy: -525.047 where: short stacking energy: -234.763 Base-Backbone interact. energy: 1.343 local terms energy: -284.415283 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -60.009 flat angles C4'-P-C4' energy: -66.018 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -65.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -761.296246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.296246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.296246 (E_RNA) where: Base-Base interactions energy: -485.790 where: short stacking energy: -251.740 Base-Backbone interact. energy: -1.595 local terms energy: -273.911563 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -58.389 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -39.128 tors. eta vs tors. theta energy: -67.781 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: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -653.609104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.609104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.609104 (E_RNA) where: Base-Base interactions energy: -400.436 where: short stacking energy: -195.957 Base-Backbone interact. energy: -2.976 local terms energy: -250.197440 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -60.492 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -49.550 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: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -649.911704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.911704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.911704 (E_RNA) where: Base-Base interactions energy: -415.777 where: short stacking energy: -210.100 Base-Backbone interact. energy: 4.876 local terms energy: -239.009774 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -52.805 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: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -549.771175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.771175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.771175 (E_RNA) where: Base-Base interactions energy: -328.782 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.764 local terms energy: -220.225201 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -60.796 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -27.743 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: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -302.136101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.136101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.136101 (E_RNA) where: Base-Base interactions energy: -123.488 where: short stacking energy: -114.190 Base-Backbone interact. energy: -0.812 local terms energy: -177.836812 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -29.535 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -328.276690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.276690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.276690 (E_RNA) where: Base-Base interactions energy: -135.782 where: short stacking energy: -90.701 Base-Backbone interact. energy: 4.928 local terms energy: -197.422964 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -13.871 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: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -240.202788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.202788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.202788 (E_RNA) where: Base-Base interactions energy: -87.909 where: short stacking energy: -84.697 Base-Backbone interact. energy: 4.866 local terms energy: -157.159049 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -4.208 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -945.765130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.765130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.765130 (E_RNA) where: Base-Base interactions energy: -654.606 where: short stacking energy: -277.057 Base-Backbone interact. energy: -0.987 local terms energy: -290.172161 where: bonds (distance) C4'-P energy: -69.145 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -74.748 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: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -895.711868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.711868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.711868 (E_RNA) where: Base-Base interactions energy: -602.176 where: short stacking energy: -281.002 Base-Backbone interact. energy: -2.925 local terms energy: -290.611012 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -65.488 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -80.842 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: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -778.719753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.719753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.719753 (E_RNA) where: Base-Base interactions energy: -505.830 where: short stacking energy: -254.564 Base-Backbone interact. energy: -0.938 local terms energy: -271.951500 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -68.032 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: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -773.954734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.954734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.954734 (E_RNA) where: Base-Base interactions energy: -506.202 where: short stacking energy: -221.613 Base-Backbone interact. energy: 0.021 local terms energy: -267.773661 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -56.444 flat angles C4'-P-C4' energy: -60.427 flat angles P-C4'-P energy: -43.730 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -640.314100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.314100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.314100 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -196.981 Base-Backbone interact. energy: -0.538 local terms energy: -229.106591 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -28.219 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: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -615.916242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.916242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.916242 (E_RNA) where: Base-Base interactions energy: -388.445 where: short stacking energy: -191.378 Base-Backbone interact. energy: -0.798 local terms energy: -226.673690 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -47.984 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: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -492.636299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.636299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.636299 (E_RNA) where: Base-Base interactions energy: -287.588 where: short stacking energy: -149.137 Base-Backbone interact. energy: -2.252 local terms energy: -202.796940 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -19.396 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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -294.654126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.654126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.654126 (E_RNA) where: Base-Base interactions energy: -109.764 where: short stacking energy: -106.556 Base-Backbone interact. energy: 0.315 local terms energy: -185.205087 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -10.611 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: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -309.730284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.730284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.730284 (E_RNA) where: Base-Base interactions energy: -147.777 where: short stacking energy: -104.608 Base-Backbone interact. energy: -1.204 local terms energy: -160.748468 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -5.412 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: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -235.083706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.083706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.083706 (E_RNA) where: Base-Base interactions energy: -81.809 where: short stacking energy: -67.029 Base-Backbone interact. energy: 0.627 local terms energy: -153.902352 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -62.157 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -1.477 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: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -945.586884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.586884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.586884 (E_RNA) where: Base-Base interactions energy: -644.482 where: short stacking energy: -278.080 Base-Backbone interact. energy: 1.781 local terms energy: -302.885453 where: bonds (distance) C4'-P energy: -60.102 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -70.571 flat angles P-C4'-P energy: -44.689 tors. eta vs tors. theta energy: -76.723 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: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -868.095317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.095317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.095317 (E_RNA) where: Base-Base interactions energy: -580.496 where: short stacking energy: -281.370 Base-Backbone interact. energy: -1.422 local terms energy: -286.178241 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -82.454 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: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -797.405906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.405906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.405906 (E_RNA) where: Base-Base interactions energy: -525.111 where: short stacking energy: -264.134 Base-Backbone interact. energy: -0.360 local terms energy: -271.935341 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -72.232 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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -760.218908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.218908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.218908 (E_RNA) where: Base-Base interactions energy: -498.141 where: short stacking energy: -218.555 Base-Backbone interact. energy: -1.336 local terms energy: -260.741185 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -62.724 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -56.295 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: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -668.174392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.174392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.174392 (E_RNA) where: Base-Base interactions energy: -417.731 where: short stacking energy: -207.418 Base-Backbone interact. energy: 2.761 local terms energy: -253.203638 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -60.520 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: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -627.422151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.422151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.422151 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -184.359 Base-Backbone interact. energy: 0.882 local terms energy: -225.514865 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -515.164382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.164382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.164382 (E_RNA) where: Base-Base interactions energy: -298.580 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.390 local terms energy: -216.194320 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -25.372 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: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -296.771396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.771396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.771396 (E_RNA) where: Base-Base interactions energy: -108.687 where: short stacking energy: -80.854 Base-Backbone interact. energy: 0.206 local terms energy: -188.291113 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -0.974 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: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -270.974299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.974299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.974299 (E_RNA) where: Base-Base interactions energy: -83.869 where: short stacking energy: -69.184 Base-Backbone interact. energy: 4.385 local terms energy: -191.490978 where: bonds (distance) C4'-P energy: -56.184 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -6.169 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: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -238.365294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.365294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.365294 (E_RNA) where: Base-Base interactions energy: -71.517 where: short stacking energy: -61.743 Base-Backbone interact. energy: 2.784 local terms energy: -169.631613 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: 5.003 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: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -940.220734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.220734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.220734 (E_RNA) where: Base-Base interactions energy: -637.370 where: short stacking energy: -274.860 Base-Backbone interact. energy: -0.519 local terms energy: -302.331710 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -64.681 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -46.084 tors. eta vs tors. theta energy: -70.161 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: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -887.284231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.284231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.284231 (E_RNA) where: Base-Base interactions energy: -588.842 where: short stacking energy: -295.027 Base-Backbone interact. energy: -0.275 local terms energy: -298.166989 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -59.255 flat angles C4'-P-C4' energy: -64.222 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -88.065 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: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -797.462958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.462958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.462958 (E_RNA) where: Base-Base interactions energy: -509.227 where: short stacking energy: -238.691 Base-Backbone interact. energy: 1.153 local terms energy: -289.389686 where: bonds (distance) C4'-P energy: -61.953 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -66.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -824.947332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.947332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.947332 (E_RNA) where: Base-Base interactions energy: -551.726 where: short stacking energy: -248.139 Base-Backbone interact. energy: -1.042 local terms energy: -272.179358 where: bonds (distance) C4'-P energy: -57.190 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -69.586 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -64.374 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: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -652.059344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.059344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.059344 (E_RNA) where: Base-Base interactions energy: -404.421 where: short stacking energy: -201.144 Base-Backbone interact. energy: 2.549 local terms energy: -250.187079 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -57.498 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -617.637601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.637601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.637601 (E_RNA) where: Base-Base interactions energy: -388.347 where: short stacking energy: -186.034 Base-Backbone interact. energy: -0.967 local terms energy: -228.323853 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -56.951 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -528.310783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.310783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.310783 (E_RNA) where: Base-Base interactions energy: -300.103 where: short stacking energy: -163.209 Base-Backbone interact. energy: -1.272 local terms energy: -226.936620 where: bonds (distance) C4'-P energy: -62.547 bonds (distance) P-C4' energy: -56.342 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -32.284 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -268.504029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.504029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.504029 (E_RNA) where: Base-Base interactions energy: -108.284 where: short stacking energy: -99.174 Base-Backbone interact. energy: 0.900 local terms energy: -161.119316 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -2.541 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: 102 Temperature: 1.300000 Total energy: -254.193008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.193008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.193008 (E_RNA) where: Base-Base interactions energy: -94.993 where: short stacking energy: -68.636 Base-Backbone interact. energy: -0.896 local terms energy: -158.304271 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: 7.658 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: 102 Temperature: 1.350000 Total energy: -239.304227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.304227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.304227 (E_RNA) where: Base-Base interactions energy: -82.686 where: short stacking energy: -59.255 Base-Backbone interact. energy: -0.203 local terms energy: -156.415678 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: 9.355 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: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -941.068998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.068998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.068998 (E_RNA) where: Base-Base interactions energy: -642.587 where: short stacking energy: -281.372 Base-Backbone interact. energy: -3.774 local terms energy: -294.708070 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -70.771 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -74.552 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -887.468837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.468837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.468837 (E_RNA) where: Base-Base interactions energy: -576.214 where: short stacking energy: -270.572 Base-Backbone interact. energy: 3.572 local terms energy: -314.826023 where: bonds (distance) C4'-P energy: -60.962 bonds (distance) P-C4' energy: -57.995 flat angles C4'-P-C4' energy: -68.115 flat angles P-C4'-P energy: -48.603 tors. eta vs tors. theta energy: -79.151 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: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -844.856449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.856449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.856449 (E_RNA) where: Base-Base interactions energy: -549.244 where: short stacking energy: -249.408 Base-Backbone interact. energy: -2.234 local terms energy: -293.378216 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -56.494 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -75.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -827.930504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.930504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.930504 (E_RNA) where: Base-Base interactions energy: -547.974 where: short stacking energy: -230.276 Base-Backbone interact. energy: -0.433 local terms energy: -279.524182 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -64.243 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -72.902 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: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -657.034058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.034058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.034058 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -185.497 Base-Backbone interact. energy: 1.946 local terms energy: -231.468516 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -59.222 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -668.522425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.522425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.522425 (E_RNA) where: Base-Base interactions energy: -423.750 where: short stacking energy: -203.461 Base-Backbone interact. energy: -1.090 local terms energy: -243.682667 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -516.688857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.688857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.688857 (E_RNA) where: Base-Base interactions energy: -317.533 where: short stacking energy: -158.458 Base-Backbone interact. energy: -1.976 local terms energy: -197.179373 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -28.218 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: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -326.096903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.096903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.096903 (E_RNA) where: Base-Base interactions energy: -156.293 where: short stacking energy: -89.031 Base-Backbone interact. energy: -1.606 local terms energy: -168.198029 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: 0.512 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: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -265.495714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.495714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.495714 (E_RNA) where: Base-Base interactions energy: -89.483 where: short stacking energy: -75.731 Base-Backbone interact. energy: 0.292 local terms energy: -176.305160 where: bonds (distance) C4'-P energy: -64.803 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: 8.287 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: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -234.248510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.248510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.248510 (E_RNA) where: Base-Base interactions energy: -81.239 where: short stacking energy: -69.927 Base-Backbone interact. energy: -0.940 local terms energy: -152.069506 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -55.206 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: 8.631 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: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -953.243457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.243457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.243457 (E_RNA) where: Base-Base interactions energy: -650.097 where: short stacking energy: -275.865 Base-Backbone interact. energy: -0.845 local terms energy: -302.301520 where: bonds (distance) C4'-P energy: -53.510 bonds (distance) P-C4' energy: -61.582 flat angles C4'-P-C4' energy: -66.429 flat angles P-C4'-P energy: -42.768 tors. eta vs tors. theta energy: -78.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -877.551836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.551836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.551836 (E_RNA) where: Base-Base interactions energy: -576.875 where: short stacking energy: -264.372 Base-Backbone interact. energy: -0.218 local terms energy: -300.459352 where: bonds (distance) C4'-P energy: -60.621 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -62.134 flat angles P-C4'-P energy: -48.328 tors. eta vs tors. theta energy: -79.633 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: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -836.168982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.168982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.168982 (E_RNA) where: Base-Base interactions energy: -550.306 where: short stacking energy: -260.036 Base-Backbone interact. energy: -2.080 local terms energy: -283.783019 where: bonds (distance) C4'-P energy: -56.225 bonds (distance) P-C4' energy: -58.003 flat angles C4'-P-C4' energy: -68.765 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -67.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -771.973124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.973124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.973124 (E_RNA) where: Base-Base interactions energy: -517.812 where: short stacking energy: -239.707 Base-Backbone interact. energy: -1.443 local terms energy: -252.718076 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -64.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -675.173271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.173271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.173271 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -189.485 Base-Backbone interact. energy: -3.776 local terms energy: -243.408305 where: bonds (distance) C4'-P energy: -52.321 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -48.070 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: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -632.110476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.110476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.110476 (E_RNA) where: Base-Base interactions energy: -383.774 where: short stacking energy: -187.939 Base-Backbone interact. energy: -1.017 local terms energy: -247.319650 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -52.704 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: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -526.852344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.852344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.852344 (E_RNA) where: Base-Base interactions energy: -300.661 where: short stacking energy: -147.675 Base-Backbone interact. energy: 1.024 local terms energy: -227.214515 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -27.706 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: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -358.746955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.746955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.746955 (E_RNA) where: Base-Base interactions energy: -185.046 where: short stacking energy: -91.441 Base-Backbone interact. energy: -1.201 local terms energy: -172.499391 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -40.728 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: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -259.093850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.093850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.093850 (E_RNA) where: Base-Base interactions energy: -97.911 where: short stacking energy: -68.972 Base-Backbone interact. energy: -0.646 local terms energy: -160.537388 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: 7.429 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: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -237.126161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.126161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.126161 (E_RNA) where: Base-Base interactions energy: -85.128 where: short stacking energy: -60.846 Base-Backbone interact. energy: 0.162 local terms energy: -152.159527 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: 12.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -968.579993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.579993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.579993 (E_RNA) where: Base-Base interactions energy: -658.239 where: short stacking energy: -287.219 Base-Backbone interact. energy: -1.303 local terms energy: -309.037934 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -56.552 flat angles C4'-P-C4' energy: -66.202 flat angles P-C4'-P energy: -47.274 tors. eta vs tors. theta energy: -73.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -883.806852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.806852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.806852 (E_RNA) where: Base-Base interactions energy: -567.598 where: short stacking energy: -261.977 Base-Backbone interact. energy: -0.977 local terms energy: -315.232519 where: bonds (distance) C4'-P energy: -68.223 bonds (distance) P-C4' energy: -61.255 flat angles C4'-P-C4' energy: -70.790 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -75.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -830.650127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.650127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.650127 (E_RNA) where: Base-Base interactions energy: -550.610 where: short stacking energy: -261.660 Base-Backbone interact. energy: -2.569 local terms energy: -277.471198 where: bonds (distance) C4'-P energy: -57.489 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -62.949 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -68.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -765.234607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.234607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.234607 (E_RNA) where: Base-Base interactions energy: -497.741 where: short stacking energy: -224.690 Base-Backbone interact. energy: -0.891 local terms energy: -266.602827 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -65.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -704.033202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.033202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.033202 (E_RNA) where: Base-Base interactions energy: -452.648 where: short stacking energy: -188.447 Base-Backbone interact. energy: -1.813 local terms energy: -249.571908 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -51.426 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: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -600.261932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.261932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.261932 (E_RNA) where: Base-Base interactions energy: -367.390 where: short stacking energy: -156.617 Base-Backbone interact. energy: 0.908 local terms energy: -233.780322 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -47.891 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -524.705885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.705885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.705885 (E_RNA) where: Base-Base interactions energy: -326.185 where: short stacking energy: -134.073 Base-Backbone interact. energy: -0.047 local terms energy: -198.473487 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -392.315889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.315889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.315889 (E_RNA) where: Base-Base interactions energy: -210.286 where: short stacking energy: -134.481 Base-Backbone interact. energy: -1.525 local terms energy: -180.504665 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -17.472 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: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -272.897203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.897203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.897203 (E_RNA) where: Base-Base interactions energy: -107.695 where: short stacking energy: -82.345 Base-Backbone interact. energy: 9.265 local terms energy: -174.466973 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: 0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -231.975599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.975599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.975599 (E_RNA) where: Base-Base interactions energy: -68.669 where: short stacking energy: -58.384 Base-Backbone interact. energy: 2.882 local terms energy: -166.188151 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: 5.647 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: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -942.557582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.557582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.557582 (E_RNA) where: Base-Base interactions energy: -664.916 where: short stacking energy: -286.640 Base-Backbone interact. energy: 4.158 local terms energy: -281.799951 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -58.018 flat angles C4'-P-C4' energy: -64.939 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -77.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -879.699854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.699854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.699854 (E_RNA) where: Base-Base interactions energy: -586.034 where: short stacking energy: -282.686 Base-Backbone interact. energy: -0.924 local terms energy: -292.741724 where: bonds (distance) C4'-P energy: -55.077 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -63.514 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -84.690 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: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -848.194507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.194507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.194507 (E_RNA) where: Base-Base interactions energy: -556.373 where: short stacking energy: -241.994 Base-Backbone interact. energy: -1.612 local terms energy: -290.209081 where: bonds (distance) C4'-P energy: -58.014 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -62.660 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -72.547 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: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -738.452136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.452136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.452136 (E_RNA) where: Base-Base interactions energy: -481.988 where: short stacking energy: -222.602 Base-Backbone interact. energy: -1.963 local terms energy: -254.501186 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -59.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -717.653318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.653318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.653318 (E_RNA) where: Base-Base interactions energy: -455.781 where: short stacking energy: -191.991 Base-Backbone interact. energy: -1.828 local terms energy: -260.043695 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -62.866 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -52.622 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: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -574.555751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.555751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.555751 (E_RNA) where: Base-Base interactions energy: -357.809 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.954 local terms energy: -215.791780 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -551.362276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.362276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.362276 (E_RNA) where: Base-Base interactions energy: -341.904 where: short stacking energy: -151.652 Base-Backbone interact. energy: -1.625 local terms energy: -207.832937 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -34.104 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: 106 Temperature: 1.250000 Total energy: -361.244929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.244929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.244929 (E_RNA) where: Base-Base interactions energy: -181.796 where: short stacking energy: -90.068 Base-Backbone interact. energy: 4.595 local terms energy: -184.043902 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -57.287 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -6.072 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: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -254.749525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.749525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.749525 (E_RNA) where: Base-Base interactions energy: -81.642 where: short stacking energy: -75.280 Base-Backbone interact. energy: 0.695 local terms energy: -173.802561 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: 8.330 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: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -245.949051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.949051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.949051 (E_RNA) where: Base-Base interactions energy: -88.494 where: short stacking energy: -68.677 Base-Backbone interact. energy: 6.827 local terms energy: -164.282244 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -951.403504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.403504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.403504 (E_RNA) where: Base-Base interactions energy: -655.961 where: short stacking energy: -264.625 Base-Backbone interact. energy: 2.043 local terms energy: -297.485156 where: bonds (distance) C4'-P energy: -61.001 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -78.208 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: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -861.967418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.967418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.967418 (E_RNA) where: Base-Base interactions energy: -577.945 where: short stacking energy: -251.448 Base-Backbone interact. energy: -0.427 local terms energy: -283.594914 where: bonds (distance) C4'-P energy: -56.596 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -60.530 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -65.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -854.985110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.985110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.985110 (E_RNA) where: Base-Base interactions energy: -568.075 where: short stacking energy: -251.768 Base-Backbone interact. energy: 0.826 local terms energy: -287.736159 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -72.049 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: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -740.225137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.225137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.225137 (E_RNA) where: Base-Base interactions energy: -487.293 where: short stacking energy: -201.933 Base-Backbone interact. energy: -1.141 local terms energy: -251.791814 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -57.703 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -48.052 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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -680.535101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.535101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.535101 (E_RNA) where: Base-Base interactions energy: -429.321 where: short stacking energy: -201.477 Base-Backbone interact. energy: -0.784 local terms energy: -250.429811 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -64.860 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -50.848 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: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -573.076014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.076014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.076014 (E_RNA) where: Base-Base interactions energy: -347.778 where: short stacking energy: -178.609 Base-Backbone interact. energy: -0.700 local terms energy: -224.598058 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -576.859805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.859805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.859805 (E_RNA) where: Base-Base interactions energy: -346.731 where: short stacking energy: -155.758 Base-Backbone interact. energy: -2.288 local terms energy: -227.841151 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -36.285 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: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -394.420286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.420286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.420286 (E_RNA) where: Base-Base interactions energy: -206.871 where: short stacking energy: -126.222 Base-Backbone interact. energy: -1.157 local terms energy: -186.391779 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -61.608 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -11.233 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: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -258.220836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.220836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.220836 (E_RNA) where: Base-Base interactions energy: -99.154 where: short stacking energy: -86.561 Base-Backbone interact. energy: -0.614 local terms energy: -158.452514 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -0.288 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: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -250.516278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.516278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.516278 (E_RNA) where: Base-Base interactions energy: -108.402 where: short stacking energy: -70.973 Base-Backbone interact. energy: 1.200 local terms energy: -143.314377 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: 3.467 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: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -893.884222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.884222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.884222 (E_RNA) where: Base-Base interactions energy: -600.700 where: short stacking energy: -276.312 Base-Backbone interact. energy: 2.172 local terms energy: -295.355946 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -58.146 flat angles C4'-P-C4' energy: -67.839 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -73.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -914.584832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.584832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.584832 (E_RNA) where: Base-Base interactions energy: -610.466 where: short stacking energy: -275.916 Base-Backbone interact. energy: 0.950 local terms energy: -305.068770 where: bonds (distance) C4'-P energy: -59.216 bonds (distance) P-C4' energy: -64.841 flat angles C4'-P-C4' energy: -61.527 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -78.480 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: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -840.381694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.381694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.381694 (E_RNA) where: Base-Base interactions energy: -561.079 where: short stacking energy: -261.703 Base-Backbone interact. energy: 0.050 local terms energy: -279.352846 where: bonds (distance) C4'-P energy: -60.550 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -65.328 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -65.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -727.575608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.575608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.575608 (E_RNA) where: Base-Base interactions energy: -464.275 where: short stacking energy: -222.863 Base-Backbone interact. energy: -0.228 local terms energy: -263.072739 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -60.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -714.021591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.021591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.021591 (E_RNA) where: Base-Base interactions energy: -452.426 where: short stacking energy: -224.372 Base-Backbone interact. energy: -1.486 local terms energy: -260.109875 where: bonds (distance) C4'-P energy: -59.779 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -60.066 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: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -557.259665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.259665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.259665 (E_RNA) where: Base-Base interactions energy: -325.790 where: short stacking energy: -166.644 Base-Backbone interact. energy: 4.162 local terms energy: -235.631787 where: bonds (distance) C4'-P energy: -57.267 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -38.810 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: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -552.169520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.169520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.169520 (E_RNA) where: Base-Base interactions energy: -349.677 where: short stacking energy: -164.751 Base-Backbone interact. energy: 1.175 local terms energy: -203.666986 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -35.276 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: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -360.062020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.062020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.062020 (E_RNA) where: Base-Base interactions energy: -180.024 where: short stacking energy: -112.189 Base-Backbone interact. energy: -0.197 local terms energy: -179.840446 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -11.343 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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -240.010149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.010149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.010149 (E_RNA) where: Base-Base interactions energy: -78.533 where: short stacking energy: -73.874 Base-Backbone interact. energy: -1.776 local terms energy: -159.700430 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -64.208 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: 16.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -294.345459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.345459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.345459 (E_RNA) where: Base-Base interactions energy: -131.555 where: short stacking energy: -81.096 Base-Backbone interact. energy: -1.384 local terms energy: -161.406634 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -915.817167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.817167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.817167 (E_RNA) where: Base-Base interactions energy: -615.543 where: short stacking energy: -273.701 Base-Backbone interact. energy: -0.687 local terms energy: -299.587123 where: bonds (distance) C4'-P energy: -56.477 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -65.397 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -74.905 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: 109 Temperature: 0.950000 Total energy: -926.525818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.525818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.525818 (E_RNA) where: Base-Base interactions energy: -631.097 where: short stacking energy: -253.990 Base-Backbone interact. energy: -0.423 local terms energy: -295.005111 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -63.321 flat angles C4'-P-C4' energy: -62.134 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -76.659 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: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -843.759479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.759479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.759479 (E_RNA) where: Base-Base interactions energy: -547.380 where: short stacking energy: -266.976 Base-Backbone interact. energy: -0.117 local terms energy: -296.262481 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -81.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -762.945933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.945933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.945933 (E_RNA) where: Base-Base interactions energy: -478.191 where: short stacking energy: -230.289 Base-Backbone interact. energy: -1.120 local terms energy: -283.634610 where: bonds (distance) C4'-P energy: -57.930 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -73.546 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: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -684.857854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.857854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.857854 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -207.328 Base-Backbone interact. energy: -1.791 local terms energy: -251.494676 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -61.425 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -607.022895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.022895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.022895 (E_RNA) where: Base-Base interactions energy: -371.425 where: short stacking energy: -174.402 Base-Backbone interact. energy: -0.572 local terms energy: -235.025607 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -37.902 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: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -555.649659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.649659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649659 (E_RNA) where: Base-Base interactions energy: -334.938 where: short stacking energy: -151.116 Base-Backbone interact. energy: -2.053 local terms energy: -218.658911 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -29.392 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: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -362.825032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.825032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.825032 (E_RNA) where: Base-Base interactions energy: -175.443 where: short stacking energy: -102.533 Base-Backbone interact. energy: -3.501 local terms energy: -183.881941 where: bonds (distance) C4'-P energy: -56.021 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -10.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -255.412033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.412033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.412033 (E_RNA) where: Base-Base interactions energy: -79.819 where: short stacking energy: -73.428 Base-Backbone interact. energy: -1.195 local terms energy: -174.398278 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -58.869 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: 3.110 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: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -296.311004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.311004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.311004 (E_RNA) where: Base-Base interactions energy: -125.484 where: short stacking energy: -84.809 Base-Backbone interact. energy: 0.630 local terms energy: -171.456109 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -3.215 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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -936.487026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.487026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.487026 (E_RNA) where: Base-Base interactions energy: -629.638 where: short stacking energy: -250.225 Base-Backbone interact. energy: 0.831 local terms energy: -307.679677 where: bonds (distance) C4'-P energy: -61.922 bonds (distance) P-C4' energy: -64.882 flat angles C4'-P-C4' energy: -67.801 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -74.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -879.361985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.361985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.361985 (E_RNA) where: Base-Base interactions energy: -591.064 where: short stacking energy: -268.570 Base-Backbone interact. energy: -1.201 local terms energy: -287.096766 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -75.606 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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -828.913545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.913545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.913545 (E_RNA) where: Base-Base interactions energy: -548.974 where: short stacking energy: -252.962 Base-Backbone interact. energy: -1.113 local terms energy: -278.826878 where: bonds (distance) C4'-P energy: -54.711 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -67.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -762.898951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.898951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.898951 (E_RNA) where: Base-Base interactions energy: -471.481 where: short stacking energy: -226.773 Base-Backbone interact. energy: -1.353 local terms energy: -290.065389 where: bonds (distance) C4'-P energy: -59.021 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -45.684 tors. eta vs tors. theta energy: -66.972 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: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -672.099886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.099886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.099886 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -215.769 Base-Backbone interact. energy: 0.202 local terms energy: -233.200620 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -45.338 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: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -643.178620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.178620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.178620 (E_RNA) where: Base-Base interactions energy: -404.621 where: short stacking energy: -205.577 Base-Backbone interact. energy: -0.590 local terms energy: -237.967876 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -63.847 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -49.040 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -529.046584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.046584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.046584 (E_RNA) where: Base-Base interactions energy: -287.641 where: short stacking energy: -140.022 Base-Backbone interact. energy: 0.380 local terms energy: -241.785726 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -63.553 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -33.646 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: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -381.886125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.886125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.886125 (E_RNA) where: Base-Base interactions energy: -198.998 where: short stacking energy: -116.013 Base-Backbone interact. energy: -1.856 local terms energy: -181.032141 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -334.261676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.261676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.261676 (E_RNA) where: Base-Base interactions energy: -156.123 where: short stacking energy: -102.364 Base-Backbone interact. energy: -1.253 local terms energy: -176.885534 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -9.875 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: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -249.246384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.246384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.246384 (E_RNA) where: Base-Base interactions energy: -81.983 where: short stacking energy: -73.664 Base-Backbone interact. energy: 2.754 local terms energy: -170.017582 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: 6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -942.553082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.553082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.553082 (E_RNA) where: Base-Base interactions energy: -639.205 where: short stacking energy: -282.978 Base-Backbone interact. energy: -1.497 local terms energy: -301.850513 where: bonds (distance) C4'-P energy: -62.046 bonds (distance) P-C4' energy: -58.244 flat angles C4'-P-C4' energy: -64.727 flat angles P-C4'-P energy: -46.240 tors. eta vs tors. theta energy: -70.593 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: 111 Temperature: 0.950000 Total energy: -876.392124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.392124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.392124 (E_RNA) where: Base-Base interactions energy: -591.133 where: short stacking energy: -255.888 Base-Backbone interact. energy: -3.012 local terms energy: -282.247604 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -61.259 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -75.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -827.916400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.916400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.916400 (E_RNA) where: Base-Base interactions energy: -543.520 where: short stacking energy: -251.648 Base-Backbone interact. energy: -1.511 local terms energy: -282.885437 where: bonds (distance) C4'-P energy: -60.692 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -66.278 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -68.018 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: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -787.902885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.902885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.902885 (E_RNA) where: Base-Base interactions energy: -513.805 where: short stacking energy: -257.434 Base-Backbone interact. energy: -0.342 local terms energy: -273.756053 where: bonds (distance) C4'-P energy: -60.614 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -71.817 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: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -659.982662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.982662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.982662 (E_RNA) where: Base-Base interactions energy: -414.182 where: short stacking energy: -206.962 Base-Backbone interact. energy: -1.525 local terms energy: -244.275026 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -55.406 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: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -612.589705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.589705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.589705 (E_RNA) where: Base-Base interactions energy: -387.635 where: short stacking energy: -185.231 Base-Backbone interact. energy: 0.167 local terms energy: -225.122195 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -45.822 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: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -534.873823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.873823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.873823 (E_RNA) where: Base-Base interactions energy: -330.572 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.535 local terms energy: -203.766897 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -26.302 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: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -386.900228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.900228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.900228 (E_RNA) where: Base-Base interactions energy: -187.719 where: short stacking energy: -115.648 Base-Backbone interact. energy: -0.356 local terms energy: -198.824934 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -6.613 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: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -325.734169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.734169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.734169 (E_RNA) where: Base-Base interactions energy: -150.971 where: short stacking energy: -101.117 Base-Backbone interact. energy: -2.342 local terms energy: -172.421974 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -62.466 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: 4.269 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: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -245.955476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.955476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.955476 (E_RNA) where: Base-Base interactions energy: -106.777 where: short stacking energy: -73.331 Base-Backbone interact. energy: -1.086 local terms energy: -138.092465 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: 12.254 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: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -946.091653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.091653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.091653 (E_RNA) where: Base-Base interactions energy: -637.247 where: short stacking energy: -275.347 Base-Backbone interact. energy: 1.632 local terms energy: -310.476156 where: bonds (distance) C4'-P energy: -57.901 bonds (distance) P-C4' energy: -64.367 flat angles C4'-P-C4' energy: -65.525 flat angles P-C4'-P energy: -45.194 tors. eta vs tors. theta energy: -77.490 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: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -898.018756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.018756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.018756 (E_RNA) where: Base-Base interactions energy: -587.201 where: short stacking energy: -260.507 Base-Backbone interact. energy: -2.078 local terms energy: -308.740326 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -61.575 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -48.311 tors. eta vs tors. theta energy: -77.588 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: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -826.251439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.251439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.251439 (E_RNA) where: Base-Base interactions energy: -523.157 where: short stacking energy: -244.809 Base-Backbone interact. energy: -0.382 local terms energy: -302.713025 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -60.293 flat angles C4'-P-C4' energy: -64.816 flat angles P-C4'-P energy: -48.745 tors. eta vs tors. theta energy: -69.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -769.025042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.025042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.025042 (E_RNA) where: Base-Base interactions energy: -491.760 where: short stacking energy: -250.794 Base-Backbone interact. energy: -0.922 local terms energy: -276.343014 where: bonds (distance) C4'-P energy: -57.923 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -71.973 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: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -661.351647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.351647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.351647 (E_RNA) where: Base-Base interactions energy: -404.745 where: short stacking energy: -205.978 Base-Backbone interact. energy: -1.276 local terms energy: -255.329909 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -64.256 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -52.109 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: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -660.094849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.094849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.094849 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -189.938 Base-Backbone interact. energy: 1.682 local terms energy: -242.217805 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -47.009 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: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -398.528028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.528028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.528028 (E_RNA) where: Base-Base interactions energy: -198.083 where: short stacking energy: -128.824 Base-Backbone interact. energy: 2.311 local terms energy: -202.755406 where: bonds (distance) C4'-P energy: -58.933 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -20.594 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: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -505.248278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.248278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.248278 (E_RNA) where: Base-Base interactions energy: -318.466 where: short stacking energy: -143.320 Base-Backbone interact. energy: -1.256 local terms energy: -185.526951 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -324.370834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.370834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.370834 (E_RNA) where: Base-Base interactions energy: -155.366 where: short stacking energy: -106.694 Base-Backbone interact. energy: 3.678 local terms energy: -172.683332 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -253.781131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.781131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.781131 (E_RNA) where: Base-Base interactions energy: -88.694 where: short stacking energy: -80.726 Base-Backbone interact. energy: -0.760 local terms energy: -164.327817 where: bonds (distance) C4'-P energy: -53.884 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: 4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -925.757256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.757256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.757256 (E_RNA) where: Base-Base interactions energy: -632.677 where: short stacking energy: -289.107 Base-Backbone interact. energy: 1.986 local terms energy: -295.065748 where: bonds (distance) C4'-P energy: -58.654 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -66.622 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -74.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -909.044205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.044205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.044205 (E_RNA) where: Base-Base interactions energy: -589.191 where: short stacking energy: -268.522 Base-Backbone interact. energy: -1.617 local terms energy: -318.236459 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -65.007 flat angles C4'-P-C4' energy: -67.225 flat angles P-C4'-P energy: -51.018 tors. eta vs tors. theta energy: -86.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -842.548983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.548983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.548983 (E_RNA) where: Base-Base interactions energy: -550.399 where: short stacking energy: -271.626 Base-Backbone interact. energy: -0.947 local terms energy: -291.203236 where: bonds (distance) C4'-P energy: -55.888 bonds (distance) P-C4' energy: -57.339 flat angles C4'-P-C4' energy: -69.604 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -71.398 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: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -770.237752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.237752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.237752 (E_RNA) where: Base-Base interactions energy: -505.289 where: short stacking energy: -221.452 Base-Backbone interact. energy: -2.372 local terms energy: -262.576732 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -61.206 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -59.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -652.628560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.628560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.628560 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -180.229 Base-Backbone interact. energy: -0.110 local terms energy: -254.451171 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -54.453 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -45.860 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: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -638.338936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.338936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.338936 (E_RNA) where: Base-Base interactions energy: -407.756 where: short stacking energy: -188.776 Base-Backbone interact. energy: 0.292 local terms energy: -230.874681 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -52.607 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: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -386.627878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.627878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.627878 (E_RNA) where: Base-Base interactions energy: -183.899 where: short stacking energy: -115.573 Base-Backbone interact. energy: 0.560 local terms energy: -203.288617 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -17.431 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: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -429.028514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.028514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.028514 (E_RNA) where: Base-Base interactions energy: -242.996 where: short stacking energy: -132.067 Base-Backbone interact. energy: 0.434 local terms energy: -186.466691 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -307.394475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.394475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.394475 (E_RNA) where: Base-Base interactions energy: -132.703 where: short stacking energy: -106.443 Base-Backbone interact. energy: -2.076 local terms energy: -172.615536 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -10.107 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: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -254.634942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.634942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.634942 (E_RNA) where: Base-Base interactions energy: -82.246 where: short stacking energy: -78.134 Base-Backbone interact. energy: 2.263 local terms energy: -174.652728 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -8.148 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: 114 Temperature: 0.900000 Total energy: -913.413602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.413602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.413602 (E_RNA) where: Base-Base interactions energy: -611.018 where: short stacking energy: -276.436 Base-Backbone interact. energy: -1.054 local terms energy: -301.340626 where: bonds (distance) C4'-P energy: -59.497 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -67.226 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -76.215 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: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -906.786161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.786161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.786161 (E_RNA) where: Base-Base interactions energy: -607.110 where: short stacking energy: -261.761 Base-Backbone interact. energy: 0.951 local terms energy: -300.627515 where: bonds (distance) C4'-P energy: -59.082 bonds (distance) P-C4' energy: -62.614 flat angles C4'-P-C4' energy: -67.953 flat angles P-C4'-P energy: -42.663 tors. eta vs tors. theta energy: -68.315 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: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -832.436500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.436500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.436500 (E_RNA) where: Base-Base interactions energy: -542.762 where: short stacking energy: -256.524 Base-Backbone interact. energy: -0.053 local terms energy: -289.621137 where: bonds (distance) C4'-P energy: -60.855 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -45.888 tors. eta vs tors. theta energy: -76.377 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: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -773.524444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.524444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.524444 (E_RNA) where: Base-Base interactions energy: -503.248 where: short stacking energy: -240.850 Base-Backbone interact. energy: -2.120 local terms energy: -268.156691 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -64.448 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -60.327 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: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -668.391173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.391173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.391173 (E_RNA) where: Base-Base interactions energy: -416.922 where: short stacking energy: -183.276 Base-Backbone interact. energy: -0.175 local terms energy: -251.294147 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -626.865168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.865168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.865168 (E_RNA) where: Base-Base interactions energy: -390.066 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.771 local terms energy: -236.027576 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -523.019951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.019951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.019951 (E_RNA) where: Base-Base interactions energy: -330.137 where: short stacking energy: -146.385 Base-Backbone interact. energy: 0.769 local terms energy: -193.652253 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -26.898 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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -381.324461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.324461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.324461 (E_RNA) where: Base-Base interactions energy: -196.071 where: short stacking energy: -111.350 Base-Backbone interact. energy: -1.106 local terms energy: -184.147574 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -7.744 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: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -290.874819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.874819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.874819 (E_RNA) where: Base-Base interactions energy: -127.487 where: short stacking energy: -88.221 Base-Backbone interact. energy: 2.766 local terms energy: -166.153236 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -57.271 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: 3.138 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -239.400963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.400963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.400963 (E_RNA) where: Base-Base interactions energy: -90.277 where: short stacking energy: -84.870 Base-Backbone interact. energy: 4.261 local terms energy: -153.385182 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: 3.065 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: 115 Temperature: 0.900000 Total energy: -910.765945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.765945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.765945 (E_RNA) where: Base-Base interactions energy: -606.852 where: short stacking energy: -270.352 Base-Backbone interact. energy: -1.751 local terms energy: -302.162575 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -64.310 flat angles C4'-P-C4' energy: -66.522 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -77.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -916.547579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.547579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.547579 (E_RNA) where: Base-Base interactions energy: -623.638 where: short stacking energy: -281.497 Base-Backbone interact. energy: -1.528 local terms energy: -291.381009 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -62.520 flat angles P-C4'-P energy: -47.547 tors. eta vs tors. theta energy: -72.779 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: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -821.339037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.339037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.339037 (E_RNA) where: Base-Base interactions energy: -539.281 where: short stacking energy: -250.484 Base-Backbone interact. energy: -0.434 local terms energy: -281.624061 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -65.612 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -70.316 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: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -753.450648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.450648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.450648 (E_RNA) where: Base-Base interactions energy: -481.593 where: short stacking energy: -240.382 Base-Backbone interact. energy: -0.444 local terms energy: -271.413561 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -63.852 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: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -649.833874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.833874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.833874 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -188.429 Base-Backbone interact. energy: 0.710 local terms energy: -238.705626 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -58.609 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -48.008 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: 115 Temperature: 1.150000 Total energy: -690.490897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.490897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.490897 (E_RNA) where: Base-Base interactions energy: -435.912 where: short stacking energy: -200.355 Base-Backbone interact. energy: -0.856 local terms energy: -253.722847 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -58.599 flat angles C4'-P-C4' energy: -64.597 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -53.948 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: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -511.533810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.533810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.533810 (E_RNA) where: Base-Base interactions energy: -291.891 where: short stacking energy: -149.561 Base-Backbone interact. energy: 0.888 local terms energy: -220.530108 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -61.657 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -25.123 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: 115 Temperature: 1.250000 Total energy: -374.052399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.052399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.052399 (E_RNA) where: Base-Base interactions energy: -203.887 where: short stacking energy: -109.999 Base-Backbone interact. energy: 1.454 local terms energy: -171.619846 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: 2.463 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: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -259.230899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.230899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.230899 (E_RNA) where: Base-Base interactions energy: -124.700 where: short stacking energy: -85.553 Base-Backbone interact. energy: -0.135 local terms energy: -134.395686 where: bonds (distance) C4'-P energy: -56.381 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: 13.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -236.297515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.297515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.297515 (E_RNA) where: Base-Base interactions energy: -82.372 where: short stacking energy: -67.275 Base-Backbone interact. energy: 3.527 local terms energy: -157.452471 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: 9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -917.538038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.538038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.538038 (E_RNA) where: Base-Base interactions energy: -618.912 where: short stacking energy: -281.232 Base-Backbone interact. energy: -0.941 local terms energy: -297.684609 where: bonds (distance) C4'-P energy: -63.883 bonds (distance) P-C4' energy: -58.737 flat angles C4'-P-C4' energy: -67.392 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -71.388 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: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -916.068376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.068376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.068376 (E_RNA) where: Base-Base interactions energy: -617.237 where: short stacking energy: -289.633 Base-Backbone interact. energy: -1.791 local terms energy: -297.040045 where: bonds (distance) C4'-P energy: -53.788 bonds (distance) P-C4' energy: -60.541 flat angles C4'-P-C4' energy: -65.402 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -71.987 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: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -843.097081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.097081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.097081 (E_RNA) where: Base-Base interactions energy: -564.562 where: short stacking energy: -254.263 Base-Backbone interact. energy: 3.234 local terms energy: -281.769252 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -63.235 flat angles C4'-P-C4' energy: -55.983 flat angles P-C4'-P energy: -41.308 tors. eta vs tors. theta energy: -73.801 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: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -737.441972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.441972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.441972 (E_RNA) where: Base-Base interactions energy: -482.523 where: short stacking energy: -226.888 Base-Backbone interact. energy: -2.173 local terms energy: -252.746728 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -60.378 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: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -642.915716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.915716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.915716 (E_RNA) where: Base-Base interactions energy: -402.076 where: short stacking energy: -213.390 Base-Backbone interact. energy: 1.052 local terms energy: -241.891482 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -58.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -627.756803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.756803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.756803 (E_RNA) where: Base-Base interactions energy: -372.993 where: short stacking energy: -172.342 Base-Backbone interact. energy: -0.452 local terms energy: -254.311911 where: bonds (distance) C4'-P energy: -64.459 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -59.071 flat angles P-C4'-P energy: -36.906 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: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -513.046356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.046356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.046356 (E_RNA) where: Base-Base interactions energy: -293.136 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.819 local terms energy: -219.091693 where: bonds (distance) C4'-P energy: -52.157 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -35.764 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: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -350.510837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.510837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.510837 (E_RNA) where: Base-Base interactions energy: -147.457 where: short stacking energy: -95.619 Base-Backbone interact. energy: 0.254 local terms energy: -203.307804 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -253.295846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.295846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.295846 (E_RNA) where: Base-Base interactions energy: -91.428 where: short stacking energy: -72.880 Base-Backbone interact. energy: -0.052 local terms energy: -161.815291 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -57.976 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: 13.217 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: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -248.866738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.866738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.866738 (E_RNA) where: Base-Base interactions energy: -68.449 where: short stacking energy: -52.066 Base-Backbone interact. energy: 1.017 local terms energy: -181.434935 where: bonds (distance) C4'-P energy: -63.043 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: 0.770 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: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -938.559445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.559445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.559445 (E_RNA) where: Base-Base interactions energy: -642.097 where: short stacking energy: -278.040 Base-Backbone interact. energy: -0.368 local terms energy: -296.094567 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -58.948 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -77.958 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: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -868.128945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.128945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.128945 (E_RNA) where: Base-Base interactions energy: -559.953 where: short stacking energy: -263.864 Base-Backbone interact. energy: -1.403 local terms energy: -306.773539 where: bonds (distance) C4'-P energy: -62.762 bonds (distance) P-C4' energy: -63.069 flat angles C4'-P-C4' energy: -64.793 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -76.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -888.587274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.587274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.587274 (E_RNA) where: Base-Base interactions energy: -608.155 where: short stacking energy: -258.986 Base-Backbone interact. energy: -0.567 local terms energy: -279.865232 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -66.563 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -72.830 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: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -762.775421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.775421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.775421 (E_RNA) where: Base-Base interactions energy: -483.747 where: short stacking energy: -238.786 Base-Backbone interact. energy: -2.546 local terms energy: -276.482749 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -70.632 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: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -647.723345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.723345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.723345 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -190.071 Base-Backbone interact. energy: 0.247 local terms energy: -242.073502 where: bonds (distance) C4'-P energy: -55.779 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -43.045 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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -644.221689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.221689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.221689 (E_RNA) where: Base-Base interactions energy: -400.291 where: short stacking energy: -189.937 Base-Backbone interact. energy: -1.646 local terms energy: -242.284786 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -61.979 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -46.167 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: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -503.718313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.718313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.718313 (E_RNA) where: Base-Base interactions energy: -285.939 where: short stacking energy: -135.963 Base-Backbone interact. energy: -1.129 local terms energy: -216.650320 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -62.106 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -29.574 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: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -293.209746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.209746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.209746 (E_RNA) where: Base-Base interactions energy: -101.318 where: short stacking energy: -71.470 Base-Backbone interact. energy: -1.324 local terms energy: -190.567816 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -279.347173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.347173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.347173 (E_RNA) where: Base-Base interactions energy: -121.192 where: short stacking energy: -76.379 Base-Backbone interact. energy: 3.002 local terms energy: -161.157260 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -6.168 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: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -240.977333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.977333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.977333 (E_RNA) where: Base-Base interactions energy: -88.779 where: short stacking energy: -81.205 Base-Backbone interact. energy: 0.065 local terms energy: -152.263838 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: 14.318 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: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -945.636551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.636551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.636551 (E_RNA) where: Base-Base interactions energy: -636.605 where: short stacking energy: -292.595 Base-Backbone interact. energy: -0.822 local terms energy: -308.209283 where: bonds (distance) C4'-P energy: -61.434 bonds (distance) P-C4' energy: -56.424 flat angles C4'-P-C4' energy: -66.694 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -78.856 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: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -880.376428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.376428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.376428 (E_RNA) where: Base-Base interactions energy: -570.201 where: short stacking energy: -248.461 Base-Backbone interact. energy: -1.308 local terms energy: -308.867373 where: bonds (distance) C4'-P energy: -60.882 bonds (distance) P-C4' energy: -59.213 flat angles C4'-P-C4' energy: -68.562 flat angles P-C4'-P energy: -48.367 tors. eta vs tors. theta energy: -71.844 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: 118 Temperature: 1.000000 Total energy: -888.452364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.452364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.452364 (E_RNA) where: Base-Base interactions energy: -593.101 where: short stacking energy: -267.801 Base-Backbone interact. energy: -2.430 local terms energy: -292.921588 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -69.098 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -79.298 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: 118 Temperature: 1.050000 Total energy: -753.019248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.019248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.019248 (E_RNA) where: Base-Base interactions energy: -494.170 where: short stacking energy: -233.853 Base-Backbone interact. energy: -1.031 local terms energy: -257.817845 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -63.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -657.881585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.881585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.881585 (E_RNA) where: Base-Base interactions energy: -391.930 where: short stacking energy: -195.861 Base-Backbone interact. energy: -1.069 local terms energy: -264.882301 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -52.860 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: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -692.525580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.525580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.525580 (E_RNA) where: Base-Base interactions energy: -434.262 where: short stacking energy: -210.094 Base-Backbone interact. energy: -1.094 local terms energy: -257.169724 where: bonds (distance) C4'-P energy: -57.450 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -53.667 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: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -498.122212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.122212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.122212 (E_RNA) where: Base-Base interactions energy: -311.140 where: short stacking energy: -148.652 Base-Backbone interact. energy: 0.045 local terms energy: -187.027323 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -27.541 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: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -307.111329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.111329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.111329 (E_RNA) where: Base-Base interactions energy: -116.852 where: short stacking energy: -96.198 Base-Backbone interact. energy: -1.123 local terms energy: -189.136707 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -9.285 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: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -305.586657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.586657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.586657 (E_RNA) where: Base-Base interactions energy: -137.566 where: short stacking energy: -85.069 Base-Backbone interact. energy: -1.597 local terms energy: -166.423520 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: 7.469 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: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -277.256373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.256373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.256373 (E_RNA) where: Base-Base interactions energy: -106.366 where: short stacking energy: -101.934 Base-Backbone interact. energy: 1.586 local terms energy: -172.475845 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -31.979 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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -939.273308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.273308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.273308 (E_RNA) where: Base-Base interactions energy: -649.372 where: short stacking energy: -277.375 Base-Backbone interact. energy: 1.641 local terms energy: -291.541896 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -58.144 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -49.648 tors. eta vs tors. theta energy: -70.847 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: 119 Temperature: 0.950000 Total energy: -901.233906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.233906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.233906 (E_RNA) where: Base-Base interactions energy: -589.482 where: short stacking energy: -274.600 Base-Backbone interact. energy: -0.032 local terms energy: -311.719753 where: bonds (distance) C4'-P energy: -60.914 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -66.219 flat angles P-C4'-P energy: -49.504 tors. eta vs tors. theta energy: -82.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -855.143883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.143883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.143883 (E_RNA) where: Base-Base interactions energy: -561.128 where: short stacking energy: -253.403 Base-Backbone interact. energy: -2.700 local terms energy: -291.315922 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -64.592 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -79.660 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: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -752.360710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.360710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.360710 (E_RNA) where: Base-Base interactions energy: -474.827 where: short stacking energy: -231.343 Base-Backbone interact. energy: -1.272 local terms energy: -276.262148 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -55.771 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -62.478 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: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -674.738692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.738692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.738692 (E_RNA) where: Base-Base interactions energy: -447.342 where: short stacking energy: -195.139 Base-Backbone interact. energy: -1.145 local terms energy: -226.251948 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -32.231 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -646.762500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.762500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.762500 (E_RNA) where: Base-Base interactions energy: -395.507 where: short stacking energy: -178.230 Base-Backbone interact. energy: -0.683 local terms energy: -250.572692 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -59.198 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -51.658 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: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -492.792217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.792217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.792217 (E_RNA) where: Base-Base interactions energy: -274.105 where: short stacking energy: -148.447 Base-Backbone interact. energy: -0.811 local terms energy: -217.876477 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -33.587 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: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -346.539204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.539204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.539204 (E_RNA) where: Base-Base interactions energy: -168.341 where: short stacking energy: -113.705 Base-Backbone interact. energy: -1.590 local terms energy: -176.608242 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -258.644672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.644672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.644672 (E_RNA) where: Base-Base interactions energy: -71.625 where: short stacking energy: -64.435 Base-Backbone interact. energy: 0.193 local terms energy: -187.212614 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -57.734 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: 2.353 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: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -227.388269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.388269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.388269 (E_RNA) where: Base-Base interactions energy: -77.778 where: short stacking energy: -60.956 Base-Backbone interact. energy: -1.269 local terms energy: -148.341215 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: 10.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -952.099225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.099225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.099225 (E_RNA) where: Base-Base interactions energy: -652.291 where: short stacking energy: -283.076 Base-Backbone interact. energy: 2.235 local terms energy: -302.043368 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -61.197 flat angles C4'-P-C4' energy: -66.185 flat angles P-C4'-P energy: -47.941 tors. eta vs tors. theta energy: -72.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -899.284322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.284322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.284322 (E_RNA) where: Base-Base interactions energy: -598.602 where: short stacking energy: -280.047 Base-Backbone interact. energy: -1.355 local terms energy: -299.326677 where: bonds (distance) C4'-P energy: -60.402 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -68.236 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -75.979 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: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -867.525151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.525151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.525151 (E_RNA) where: Base-Base interactions energy: -568.421 where: short stacking energy: -257.188 Base-Backbone interact. energy: -3.043 local terms energy: -296.060754 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -67.666 flat angles P-C4'-P energy: -45.848 tors. eta vs tors. theta energy: -72.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -788.006661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.006661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.006661 (E_RNA) where: Base-Base interactions energy: -493.261 where: short stacking energy: -240.976 Base-Backbone interact. energy: -2.551 local terms energy: -292.194566 where: bonds (distance) C4'-P energy: -56.625 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -67.767 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -78.263 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: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -667.786206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.786206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.786206 (E_RNA) where: Base-Base interactions energy: -416.086 where: short stacking energy: -180.724 Base-Backbone interact. energy: -0.202 local terms energy: -251.498551 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -42.986 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: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -657.969138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.969138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.969138 (E_RNA) where: Base-Base interactions energy: -406.308 where: short stacking energy: -196.731 Base-Backbone interact. energy: -1.262 local terms energy: -250.399173 where: bonds (distance) C4'-P energy: -58.660 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -57.454 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: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -504.345204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.345204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.345204 (E_RNA) where: Base-Base interactions energy: -279.763 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.594 local terms energy: -223.987610 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -370.688348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.688348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.688348 (E_RNA) where: Base-Base interactions energy: -186.380 where: short stacking energy: -87.932 Base-Backbone interact. energy: 1.088 local terms energy: -185.397020 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -14.292 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: 120 Temperature: 1.300000 Total energy: -268.923180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.923180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.923180 (E_RNA) where: Base-Base interactions energy: -101.379 where: short stacking energy: -61.220 Base-Backbone interact. energy: -1.028 local terms energy: -166.516663 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -58.994 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: 11.533 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: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -253.958628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.958628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.958628 (E_RNA) where: Base-Base interactions energy: -87.058 where: short stacking energy: -79.431 Base-Backbone interact. energy: -0.524 local terms energy: -166.376596 where: bonds (distance) C4'-P energy: -57.392 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: 4.987 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: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -926.453823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.453823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.453823 (E_RNA) where: Base-Base interactions energy: -640.110 where: short stacking energy: -264.586 Base-Backbone interact. energy: -0.300 local terms energy: -286.043638 where: bonds (distance) C4'-P energy: -58.958 bonds (distance) P-C4' energy: -58.104 flat angles C4'-P-C4' energy: -63.620 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -66.972 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: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -895.267246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.267246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.267246 (E_RNA) where: Base-Base interactions energy: -593.095 where: short stacking energy: -256.374 Base-Backbone interact. energy: -0.398 local terms energy: -301.774282 where: bonds (distance) C4'-P energy: -67.907 bonds (distance) P-C4' energy: -64.972 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -77.672 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: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -831.382911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.382911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.382911 (E_RNA) where: Base-Base interactions energy: -550.401 where: short stacking energy: -250.527 Base-Backbone interact. energy: 0.226 local terms energy: -281.207357 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -60.343 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -68.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -753.860940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.860940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.860940 (E_RNA) where: Base-Base interactions energy: -487.977 where: short stacking energy: -237.229 Base-Backbone interact. energy: -1.057 local terms energy: -264.827694 where: bonds (distance) C4'-P energy: -61.171 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -57.655 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: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -656.364122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.364122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.364122 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -169.340 Base-Backbone interact. energy: 1.557 local terms energy: -243.687180 where: bonds (distance) C4'-P energy: -56.286 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -655.796426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.796426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.796426 (E_RNA) where: Base-Base interactions energy: -402.777 where: short stacking energy: -176.546 Base-Backbone interact. energy: 0.448 local terms energy: -253.467881 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -58.145 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -49.666 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: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -499.092537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.092537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.092537 (E_RNA) where: Base-Base interactions energy: -290.816 where: short stacking energy: -136.200 Base-Backbone interact. energy: 2.485 local terms energy: -210.761298 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -28.920 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: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -414.472881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.472881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.472881 (E_RNA) where: Base-Base interactions energy: -239.752 where: short stacking energy: -105.542 Base-Backbone interact. energy: -0.816 local terms energy: -173.905352 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -10.346 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: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -266.444769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.444769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.444769 (E_RNA) where: Base-Base interactions energy: -106.714 where: short stacking energy: -82.551 Base-Backbone interact. energy: -1.550 local terms energy: -158.180000 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: 0.036 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: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -269.606493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.606493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.606493 (E_RNA) where: Base-Base interactions energy: -98.413 where: short stacking energy: -93.241 Base-Backbone interact. energy: 5.178 local terms energy: -176.372094 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -5.511 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: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -926.201004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.201004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.201004 (E_RNA) where: Base-Base interactions energy: -627.723 where: short stacking energy: -274.215 Base-Backbone interact. energy: -1.445 local terms energy: -297.032985 where: bonds (distance) C4'-P energy: -59.788 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -73.381 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: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -898.082906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.082906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.082906 (E_RNA) where: Base-Base interactions energy: -611.070 where: short stacking energy: -276.740 Base-Backbone interact. energy: -0.912 local terms energy: -286.100417 where: bonds (distance) C4'-P energy: -53.544 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -69.127 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -77.693 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: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -858.629571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.629571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.629571 (E_RNA) where: Base-Base interactions energy: -563.751 where: short stacking energy: -260.533 Base-Backbone interact. energy: -0.680 local terms energy: -294.199223 where: bonds (distance) C4'-P energy: -63.487 bonds (distance) P-C4' energy: -57.788 flat angles C4'-P-C4' energy: -61.862 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -79.045 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: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -740.974896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.974896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.974896 (E_RNA) where: Base-Base interactions energy: -472.002 where: short stacking energy: -239.869 Base-Backbone interact. energy: -0.488 local terms energy: -268.484835 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -67.758 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: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -683.437805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.437805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.437805 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -213.771 Base-Backbone interact. energy: -0.703 local terms energy: -249.612203 where: bonds (distance) C4'-P energy: -59.885 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -62.825 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -44.272 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: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -639.340304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.340304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.340304 (E_RNA) where: Base-Base interactions energy: -408.760 where: short stacking energy: -190.755 Base-Backbone interact. energy: -0.882 local terms energy: -229.697844 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -57.785 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -436.548829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.548829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.548829 (E_RNA) where: Base-Base interactions energy: -238.435 where: short stacking energy: -127.134 Base-Backbone interact. energy: 0.250 local terms energy: -198.364183 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -440.996967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.996967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.996967 (E_RNA) where: Base-Base interactions energy: -253.743 where: short stacking energy: -127.901 Base-Backbone interact. energy: -0.175 local terms energy: -187.078964 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -265.321281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.321281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.321281 (E_RNA) where: Base-Base interactions energy: -97.219 where: short stacking energy: -81.235 Base-Backbone interact. energy: -0.844 local terms energy: -167.258706 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -2.533 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: 122 Temperature: 1.350000 Total energy: -238.426542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.426542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.426542 (E_RNA) where: Base-Base interactions energy: -94.331 where: short stacking energy: -65.038 Base-Backbone interact. energy: 1.151 local terms energy: -145.246946 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -0.014 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: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -926.066087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.066087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.066087 (E_RNA) where: Base-Base interactions energy: -629.140 where: short stacking energy: -282.142 Base-Backbone interact. energy: -1.288 local terms energy: -295.638026 where: bonds (distance) C4'-P energy: -54.672 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -70.050 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: -80.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -897.104663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.104663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.104663 (E_RNA) where: Base-Base interactions energy: -587.208 where: short stacking energy: -263.599 Base-Backbone interact. energy: 0.197 local terms energy: -310.094089 where: bonds (distance) C4'-P energy: -62.366 bonds (distance) P-C4' energy: -62.769 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -81.078 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: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -874.757715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.757715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.757715 (E_RNA) where: Base-Base interactions energy: -575.520 where: short stacking energy: -254.184 Base-Backbone interact. energy: -0.410 local terms energy: -298.827780 where: bonds (distance) C4'-P energy: -61.524 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -63.702 flat angles P-C4'-P energy: -49.045 tors. eta vs tors. theta energy: -83.083 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: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -737.021825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.021825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.021825 (E_RNA) where: Base-Base interactions energy: -467.017 where: short stacking energy: -244.516 Base-Backbone interact. energy: 0.276 local terms energy: -270.280336 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -45.051 tors. eta vs tors. theta energy: -59.770 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: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -705.396064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.396064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.396064 (E_RNA) where: Base-Base interactions energy: -453.554 where: short stacking energy: -208.688 Base-Backbone interact. energy: -0.477 local terms energy: -251.364807 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -59.973 flat angles C4'-P-C4' energy: -59.696 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -638.914088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.914088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.914088 (E_RNA) where: Base-Base interactions energy: -404.290 where: short stacking energy: -190.950 Base-Backbone interact. energy: 0.799 local terms energy: -235.423503 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -60.994 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -41.486 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: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -470.699264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.699264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.699264 (E_RNA) where: Base-Base interactions energy: -264.878 where: short stacking energy: -141.592 Base-Backbone interact. energy: -2.062 local terms energy: -203.759600 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -399.526505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.526505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.526505 (E_RNA) where: Base-Base interactions energy: -217.713 where: short stacking energy: -121.447 Base-Backbone interact. energy: -0.724 local terms energy: -181.089485 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -267.451673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.451673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.451673 (E_RNA) where: Base-Base interactions energy: -120.172 where: short stacking energy: -74.592 Base-Backbone interact. energy: -0.863 local terms energy: -146.416806 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: 12.545 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: 123 Temperature: 1.350000 Total energy: -231.031378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.031378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.031378 (E_RNA) where: Base-Base interactions energy: -95.234 where: short stacking energy: -55.225 Base-Backbone interact. energy: 1.565 local terms energy: -137.362353 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: 13.771 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: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -918.232961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.232961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.232961 (E_RNA) where: Base-Base interactions energy: -596.527 where: short stacking energy: -272.573 Base-Backbone interact. energy: -0.958 local terms energy: -320.748015 where: bonds (distance) C4'-P energy: -59.186 bonds (distance) P-C4' energy: -64.565 flat angles C4'-P-C4' energy: -71.494 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -78.612 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: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -915.358300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.358300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.358300 (E_RNA) where: Base-Base interactions energy: -625.374 where: short stacking energy: -287.507 Base-Backbone interact. energy: -3.860 local terms energy: -286.124144 where: bonds (distance) C4'-P energy: -53.639 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -63.952 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -77.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -853.490195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.490195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.490195 (E_RNA) where: Base-Base interactions energy: -567.059 where: short stacking energy: -262.366 Base-Backbone interact. energy: -0.492 local terms energy: -285.938720 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -58.651 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -81.185 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: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -708.818402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.818402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.818402 (E_RNA) where: Base-Base interactions energy: -444.017 where: short stacking energy: -218.914 Base-Backbone interact. energy: -2.628 local terms energy: -262.172831 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -56.866 flat angles C4'-P-C4' energy: -59.374 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -54.767 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: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -732.098272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.098272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.098272 (E_RNA) where: Base-Base interactions energy: -460.095 where: short stacking energy: -221.938 Base-Backbone interact. energy: -0.508 local terms energy: -271.494965 where: bonds (distance) C4'-P energy: -57.948 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -62.578 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -64.315 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: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -635.399827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.399827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.399827 (E_RNA) where: Base-Base interactions energy: -385.238 where: short stacking energy: -182.647 Base-Backbone interact. energy: 0.410 local terms energy: -250.571628 where: bonds (distance) C4'-P energy: -62.363 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -44.471 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -450.204348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.204348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.204348 (E_RNA) where: Base-Base interactions energy: -249.779 where: short stacking energy: -136.961 Base-Backbone interact. energy: -2.281 local terms energy: -198.144471 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -443.293083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.293083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.293083 (E_RNA) where: Base-Base interactions energy: -242.407 where: short stacking energy: -131.089 Base-Backbone interact. energy: -0.913 local terms energy: -199.972951 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -26.647 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: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -285.544566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.544566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.544566 (E_RNA) where: Base-Base interactions energy: -102.037 where: short stacking energy: -95.698 Base-Backbone interact. energy: -1.078 local terms energy: -182.429969 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -7.636 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: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -260.874394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.874394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.874394 (E_RNA) where: Base-Base interactions energy: -90.759 where: short stacking energy: -73.992 Base-Backbone interact. energy: -0.510 local terms energy: -169.605965 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -4.335 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -926.239316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.239316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.239316 (E_RNA) where: Base-Base interactions energy: -600.458 where: short stacking energy: -273.614 Base-Backbone interact. energy: -2.213 local terms energy: -323.568766 where: bonds (distance) C4'-P energy: -59.761 bonds (distance) P-C4' energy: -66.660 flat angles C4'-P-C4' energy: -66.973 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -87.462 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: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -912.362658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.362658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.362658 (E_RNA) where: Base-Base interactions energy: -623.169 where: short stacking energy: -253.374 Base-Backbone interact. energy: -0.704 local terms energy: -288.489773 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -63.895 flat angles C4'-P-C4' energy: -67.364 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -72.718 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: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -862.742552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.742552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.742552 (E_RNA) where: Base-Base interactions energy: -564.368 where: short stacking energy: -266.556 Base-Backbone interact. energy: -1.183 local terms energy: -297.191795 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -63.150 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -80.129 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: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -752.314131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.314131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.314131 (E_RNA) where: Base-Base interactions energy: -496.460 where: short stacking energy: -226.246 Base-Backbone interact. energy: -1.917 local terms energy: -253.936775 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -59.193 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: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -701.030803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.030803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.030803 (E_RNA) where: Base-Base interactions energy: -443.472 where: short stacking energy: -202.400 Base-Backbone interact. energy: 1.798 local terms energy: -259.356737 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -62.233 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -703.305886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.305886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.305886 (E_RNA) where: Base-Base interactions energy: -466.339 where: short stacking energy: -210.510 Base-Backbone interact. energy: -1.269 local terms energy: -235.697626 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -55.074 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: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -493.828738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.828738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.828738 (E_RNA) where: Base-Base interactions energy: -285.006 where: short stacking energy: -144.293 Base-Backbone interact. energy: 0.887 local terms energy: -209.709978 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -24.324 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: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -434.777952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.777952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.777952 (E_RNA) where: Base-Base interactions energy: -236.786 where: short stacking energy: -129.727 Base-Backbone interact. energy: 0.825 local terms energy: -198.817189 where: bonds (distance) C4'-P energy: -59.428 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -19.266 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: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -264.695890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.695890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.695890 (E_RNA) where: Base-Base interactions energy: -102.262 where: short stacking energy: -84.361 Base-Backbone interact. energy: -2.141 local terms energy: -160.293470 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: 1.352 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: 125 Temperature: 1.350000 Total energy: -249.438452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.438452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.438452 (E_RNA) where: Base-Base interactions energy: -76.103 where: short stacking energy: -52.229 Base-Backbone interact. energy: 0.053 local terms energy: -173.388300 where: bonds (distance) C4'-P energy: -62.814 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: 1.530 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: 126 Temperature: 0.900000 Total energy: -931.049109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.049109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.049109 (E_RNA) where: Base-Base interactions energy: -616.926 where: short stacking energy: -282.727 Base-Backbone interact. energy: -0.661 local terms energy: -313.462737 where: bonds (distance) C4'-P energy: -64.804 bonds (distance) P-C4' energy: -65.632 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -83.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -907.377244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.377244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.377244 (E_RNA) where: Base-Base interactions energy: -625.566 where: short stacking energy: -263.547 Base-Backbone interact. energy: -0.326 local terms energy: -281.485495 where: bonds (distance) C4'-P energy: -51.898 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -67.394 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -72.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -858.459584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.459584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.459584 (E_RNA) where: Base-Base interactions energy: -572.219 where: short stacking energy: -251.536 Base-Backbone interact. energy: -0.448 local terms energy: -285.792594 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -59.382 flat angles C4'-P-C4' energy: -64.760 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -78.051 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: 126 Temperature: 1.050000 Total energy: -793.744043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.744043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.744043 (E_RNA) where: Base-Base interactions energy: -516.772 where: short stacking energy: -246.604 Base-Backbone interact. energy: -1.122 local terms energy: -275.850641 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -61.159 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -69.952 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: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -711.191026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.191026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.191026 (E_RNA) where: Base-Base interactions energy: -465.120 where: short stacking energy: -215.979 Base-Backbone interact. energy: -1.578 local terms energy: -244.492667 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -48.249 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: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -697.700912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.700912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.700912 (E_RNA) where: Base-Base interactions energy: -439.349 where: short stacking energy: -206.138 Base-Backbone interact. energy: -0.299 local terms energy: -258.052732 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -61.052 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -63.064 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: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -477.595859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.595859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.595859 (E_RNA) where: Base-Base interactions energy: -267.130 where: short stacking energy: -143.830 Base-Backbone interact. energy: -1.185 local terms energy: -209.280470 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -31.653 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: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -444.399516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.399516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.399516 (E_RNA) where: Base-Base interactions energy: -230.868 where: short stacking energy: -117.024 Base-Backbone interact. energy: 1.758 local terms energy: -215.289757 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -60.674 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -24.598 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: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -284.695092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.695092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.695092 (E_RNA) where: Base-Base interactions energy: -118.135 where: short stacking energy: -79.601 Base-Backbone interact. energy: -2.665 local terms energy: -163.895255 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -56.758 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: 8.690 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: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -250.756910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.756910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.756910 (E_RNA) where: Base-Base interactions energy: -82.515 where: short stacking energy: -64.741 Base-Backbone interact. energy: -1.598 local terms energy: -166.644857 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: 10.487 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -918.459057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.459057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.459057 (E_RNA) where: Base-Base interactions energy: -610.398 where: short stacking energy: -270.401 Base-Backbone interact. energy: -2.184 local terms energy: -305.877723 where: bonds (distance) C4'-P energy: -65.099 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -68.766 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -81.762 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: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -901.666931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.666931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.666931 (E_RNA) where: Base-Base interactions energy: -602.796 where: short stacking energy: -275.976 Base-Backbone interact. energy: -0.987 local terms energy: -297.884593 where: bonds (distance) C4'-P energy: -61.745 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -77.159 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: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -857.688642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.688642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.688642 (E_RNA) where: Base-Base interactions energy: -572.595 where: short stacking energy: -269.124 Base-Backbone interact. energy: 0.453 local terms energy: -285.546705 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -67.861 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -76.927 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: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -760.791191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.791191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.791191 (E_RNA) where: Base-Base interactions energy: -494.099 where: short stacking energy: -208.682 Base-Backbone interact. energy: -1.529 local terms energy: -265.163845 where: bonds (distance) C4'-P energy: -57.900 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -691.821390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.821390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.821390 (E_RNA) where: Base-Base interactions energy: -447.775 where: short stacking energy: -194.154 Base-Backbone interact. energy: -1.690 local terms energy: -242.355804 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -51.978 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: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -706.050346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.050346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.050346 (E_RNA) where: Base-Base interactions energy: -459.181 where: short stacking energy: -220.254 Base-Backbone interact. energy: 1.483 local terms energy: -248.351802 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -54.939 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -488.770577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.770577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.770577 (E_RNA) where: Base-Base interactions energy: -293.206 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.116 local terms energy: -195.447794 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -30.101 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: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -427.823163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.823163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.823163 (E_RNA) where: Base-Base interactions energy: -214.149 where: short stacking energy: -124.801 Base-Backbone interact. energy: -0.817 local terms energy: -212.857483 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -21.617 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: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -263.019876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.019876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.019876 (E_RNA) where: Base-Base interactions energy: -87.740 where: short stacking energy: -75.333 Base-Backbone interact. energy: -0.043 local terms energy: -175.237207 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -234.328130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.328130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.328130 (E_RNA) where: Base-Base interactions energy: -85.163 where: short stacking energy: -73.570 Base-Backbone interact. energy: 1.021 local terms energy: -150.186193 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: 13.811 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: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -908.726782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.726782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.726782 (E_RNA) where: Base-Base interactions energy: -614.102 where: short stacking energy: -263.737 Base-Backbone interact. energy: -1.283 local terms energy: -293.341743 where: bonds (distance) C4'-P energy: -55.563 bonds (distance) P-C4' energy: -65.290 flat angles C4'-P-C4' energy: -62.889 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -75.263 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: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -890.630479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.630479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.630479 (E_RNA) where: Base-Base interactions energy: -612.248 where: short stacking energy: -260.123 Base-Backbone interact. energy: 0.347 local terms energy: -278.729495 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -74.364 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -859.484662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.484662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.484662 (E_RNA) where: Base-Base interactions energy: -570.710 where: short stacking energy: -244.806 Base-Backbone interact. energy: 0.179 local terms energy: -288.953100 where: bonds (distance) C4'-P energy: -57.921 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -67.701 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -71.076 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: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -769.712324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.712324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.712324 (E_RNA) where: Base-Base interactions energy: -493.012 where: short stacking energy: -232.836 Base-Backbone interact. energy: -0.857 local terms energy: -275.844127 where: bonds (distance) C4'-P energy: -58.468 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -64.419 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -68.785 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: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -718.845121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.845121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.845121 (E_RNA) where: Base-Base interactions energy: -469.270 where: short stacking energy: -218.225 Base-Backbone interact. energy: 0.723 local terms energy: -250.298197 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -56.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -651.415249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.415249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.415249 (E_RNA) where: Base-Base interactions energy: -408.599 where: short stacking energy: -195.406 Base-Backbone interact. energy: -1.028 local terms energy: -241.788604 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -35.345 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: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -451.689492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.689492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.689492 (E_RNA) where: Base-Base interactions energy: -258.500 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.807 local terms energy: -192.382858 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -8.332 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: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -415.413281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.413281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.413281 (E_RNA) where: Base-Base interactions energy: -208.654 where: short stacking energy: -108.923 Base-Backbone interact. energy: -0.936 local terms energy: -205.824102 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -29.374 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: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -256.032462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.032462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.032462 (E_RNA) where: Base-Base interactions energy: -85.484 where: short stacking energy: -79.745 Base-Backbone interact. energy: 1.267 local terms energy: -171.815212 where: bonds (distance) C4'-P energy: -55.099 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -0.162 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: 128 Temperature: 1.350000 Total energy: -240.678610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.678610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.678610 (E_RNA) where: Base-Base interactions energy: -93.965 where: short stacking energy: -60.208 Base-Backbone interact. energy: -0.710 local terms energy: -146.003313 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: 16.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -927.577982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.577982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.577982 (E_RNA) where: Base-Base interactions energy: -629.690 where: short stacking energy: -289.977 Base-Backbone interact. energy: -1.783 local terms energy: -296.104999 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -48.622 tors. eta vs tors. theta energy: -81.088 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: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -908.779975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.779975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.779975 (E_RNA) where: Base-Base interactions energy: -619.283 where: short stacking energy: -279.215 Base-Backbone interact. energy: -0.437 local terms energy: -289.060405 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -60.394 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -81.522 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: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -862.834291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.834291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.834291 (E_RNA) where: Base-Base interactions energy: -575.697 where: short stacking energy: -258.717 Base-Backbone interact. energy: -1.609 local terms energy: -285.528512 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -64.529 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -66.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -726.520275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.520275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.520275 (E_RNA) where: Base-Base interactions energy: -449.460 where: short stacking energy: -214.282 Base-Backbone interact. energy: 0.142 local terms energy: -277.202194 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -59.133 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: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -702.715195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.715195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.715195 (E_RNA) where: Base-Base interactions energy: -453.113 where: short stacking energy: -208.732 Base-Backbone interact. energy: -1.092 local terms energy: -248.510544 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -53.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -670.602586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.602586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.602586 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -197.270 Base-Backbone interact. energy: -2.553 local terms energy: -234.447360 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -44.462 tors. eta vs tors. theta energy: -40.879 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: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -462.723972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.723972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.723972 (E_RNA) where: Base-Base interactions energy: -253.652 where: short stacking energy: -143.048 Base-Backbone interact. energy: 4.965 local terms energy: -214.036992 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -59.013 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -416.536430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.536430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.536430 (E_RNA) where: Base-Base interactions energy: -207.000 where: short stacking energy: -125.102 Base-Backbone interact. energy: -2.192 local terms energy: -207.344585 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -26.090 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -268.839152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.839152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.839152 (E_RNA) where: Base-Base interactions energy: -92.598 where: short stacking energy: -77.962 Base-Backbone interact. energy: -0.423 local terms energy: -175.818507 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -5.879 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: 129 Temperature: 1.350000 Total energy: -220.740504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.740504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.740504 (E_RNA) where: Base-Base interactions energy: -85.262 where: short stacking energy: -65.778 Base-Backbone interact. energy: -1.331 local terms energy: -134.147374 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: 15.390 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: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -945.278218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.278218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.278218 (E_RNA) where: Base-Base interactions energy: -638.415 where: short stacking energy: -297.886 Base-Backbone interact. energy: 1.248 local terms energy: -308.111001 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -65.352 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -44.705 tors. eta vs tors. theta energy: -88.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -909.620055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.620055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.620055 (E_RNA) where: Base-Base interactions energy: -622.051 where: short stacking energy: -295.548 Base-Backbone interact. energy: 3.317 local terms energy: -290.886683 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -62.963 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -83.064 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: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -864.432099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.432099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.432099 (E_RNA) where: Base-Base interactions energy: -570.147 where: short stacking energy: -250.590 Base-Backbone interact. energy: -1.531 local terms energy: -292.754537 where: bonds (distance) C4'-P energy: -62.326 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -76.826 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -756.066704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.066704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.066704 (E_RNA) where: Base-Base interactions energy: -493.203 where: short stacking energy: -235.304 Base-Backbone interact. energy: 1.211 local terms energy: -264.075177 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -65.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -713.635776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.635776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.635776 (E_RNA) where: Base-Base interactions energy: -458.269 where: short stacking energy: -228.888 Base-Backbone interact. energy: -0.154 local terms energy: -255.212992 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -56.469 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: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -661.970990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.970990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.970990 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -202.005 Base-Backbone interact. energy: -1.555 local terms energy: -232.220399 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -49.524 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: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -480.540432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.540432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.540432 (E_RNA) where: Base-Base interactions energy: -274.319 where: short stacking energy: -136.606 Base-Backbone interact. energy: -1.944 local terms energy: -204.277825 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -27.857 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: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -474.896004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.896004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.896004 (E_RNA) where: Base-Base interactions energy: -275.363 where: short stacking energy: -149.195 Base-Backbone interact. energy: -1.273 local terms energy: -198.259981 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -32.130 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: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -282.331228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.331228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.331228 (E_RNA) where: Base-Base interactions energy: -104.485 where: short stacking energy: -78.701 Base-Backbone interact. energy: 1.980 local terms energy: -179.825762 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -5.097 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: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -248.008157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.008157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.008157 (E_RNA) where: Base-Base interactions energy: -87.294 where: short stacking energy: -72.165 Base-Backbone interact. energy: 1.642 local terms energy: -162.356290 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: 10.025 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: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -918.903733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.903733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.903733 (E_RNA) where: Base-Base interactions energy: -614.512 where: short stacking energy: -265.145 Base-Backbone interact. energy: -1.548 local terms energy: -302.844343 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -80.319 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: 131 Temperature: 0.950000 Total energy: -928.609429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.609429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.609429 (E_RNA) where: Base-Base interactions energy: -634.965 where: short stacking energy: -270.654 Base-Backbone interact. energy: -0.321 local terms energy: -293.323844 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -60.684 flat angles C4'-P-C4' energy: -61.909 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -77.517 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: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -852.121228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.121228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.121228 (E_RNA) where: Base-Base interactions energy: -562.980 where: short stacking energy: -260.918 Base-Backbone interact. energy: -2.198 local terms energy: -286.943469 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -55.291 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -74.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -769.047145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.047145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.047145 (E_RNA) where: Base-Base interactions energy: -500.248 where: short stacking energy: -235.574 Base-Backbone interact. energy: -0.697 local terms energy: -268.102738 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -57.533 flat angles C4'-P-C4' energy: -63.027 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -61.847 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: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -721.746600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.746600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.746600 (E_RNA) where: Base-Base interactions energy: -460.562 where: short stacking energy: -231.627 Base-Backbone interact. energy: -0.325 local terms energy: -260.859587 where: bonds (distance) C4'-P energy: -54.507 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -58.215 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -64.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -459.583149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.583149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.583149 (E_RNA) where: Base-Base interactions energy: -252.068 where: short stacking energy: -131.467 Base-Backbone interact. energy: -1.046 local terms energy: -206.469620 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -15.200 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: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -617.352985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.352985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.352985 (E_RNA) where: Base-Base interactions energy: -401.213 where: short stacking energy: -168.430 Base-Backbone interact. energy: 1.476 local terms energy: -217.616071 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -37.061 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: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -463.222165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.222165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.222165 (E_RNA) where: Base-Base interactions energy: -248.635 where: short stacking energy: -133.220 Base-Backbone interact. energy: -0.265 local terms energy: -214.322142 where: bonds (distance) C4'-P energy: -53.790 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -20.088 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: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -257.448965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.448965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.448965 (E_RNA) where: Base-Base interactions energy: -91.110 where: short stacking energy: -80.664 Base-Backbone interact. energy: 2.140 local terms energy: -168.478969 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -59.644 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: 5.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -239.968806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.968806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.968806 (E_RNA) where: Base-Base interactions energy: -93.120 where: short stacking energy: -72.497 Base-Backbone interact. energy: -0.581 local terms energy: -146.267829 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: 4.793 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: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -937.085820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.085820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.085820 (E_RNA) where: Base-Base interactions energy: -642.312 where: short stacking energy: -289.206 Base-Backbone interact. energy: -2.616 local terms energy: -292.157893 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -72.152 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -81.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -887.160501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.160501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.160501 (E_RNA) where: Base-Base interactions energy: -587.815 where: short stacking energy: -254.446 Base-Backbone interact. energy: -0.587 local terms energy: -298.758967 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -70.548 flat angles C4'-P-C4' energy: -59.761 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -72.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -860.672007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.672007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.672007 (E_RNA) where: Base-Base interactions energy: -575.435 where: short stacking energy: -256.041 Base-Backbone interact. energy: -3.233 local terms energy: -282.003920 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -69.858 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -64.402 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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -755.542443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.542443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.542443 (E_RNA) where: Base-Base interactions energy: -475.315 where: short stacking energy: -225.194 Base-Backbone interact. energy: -0.514 local terms energy: -279.713052 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -75.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -739.618570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.618570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.618570 (E_RNA) where: Base-Base interactions energy: -464.709 where: short stacking energy: -226.708 Base-Backbone interact. energy: -2.437 local terms energy: -272.472755 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -43.950 tors. eta vs tors. theta energy: -68.858 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: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -495.161090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.161090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.161090 (E_RNA) where: Base-Base interactions energy: -261.410 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.384 local terms energy: -233.367571 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -60.470 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -33.760 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: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -608.719936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.719936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.719936 (E_RNA) where: Base-Base interactions energy: -364.943 where: short stacking energy: -162.220 Base-Backbone interact. energy: -2.197 local terms energy: -241.579787 where: bonds (distance) C4'-P energy: -53.972 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -47.009 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: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -486.500874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.500874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.500874 (E_RNA) where: Base-Base interactions energy: -259.660 where: short stacking energy: -139.417 Base-Backbone interact. energy: -1.083 local terms energy: -225.758495 where: bonds (distance) C4'-P energy: -56.495 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -32.782 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: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -255.768737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.768737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.768737 (E_RNA) where: Base-Base interactions energy: -90.697 where: short stacking energy: -44.751 Base-Backbone interact. energy: -3.755 local terms energy: -161.316057 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: 11.406 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: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -263.571965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.571965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.571965 (E_RNA) where: Base-Base interactions energy: -88.622 where: short stacking energy: -84.130 Base-Backbone interact. energy: 1.603 local terms energy: -176.553527 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -7.533 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: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -914.391795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.391795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.391795 (E_RNA) where: Base-Base interactions energy: -617.031 where: short stacking energy: -281.076 Base-Backbone interact. energy: 2.577 local terms energy: -299.937831 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -65.171 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -885.745176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.745176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.745176 (E_RNA) where: Base-Base interactions energy: -596.222 where: short stacking energy: -264.069 Base-Backbone interact. energy: -0.061 local terms energy: -289.463039 where: bonds (distance) C4'-P energy: -60.263 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -65.348 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -67.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -866.717212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.717212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.717212 (E_RNA) where: Base-Base interactions energy: -580.736 where: short stacking energy: -255.682 Base-Backbone interact. energy: -1.374 local terms energy: -284.607282 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -47.816 tors. eta vs tors. theta energy: -73.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -720.470068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.470068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.470068 (E_RNA) where: Base-Base interactions energy: -444.160 where: short stacking energy: -219.905 Base-Backbone interact. energy: -1.283 local terms energy: -275.027087 where: bonds (distance) C4'-P energy: -61.942 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -63.145 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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -701.002539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.002539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.002539 (E_RNA) where: Base-Base interactions energy: -443.369 where: short stacking energy: -208.369 Base-Backbone interact. energy: 0.459 local terms energy: -258.092634 where: bonds (distance) C4'-P energy: -56.336 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -59.614 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -57.281 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: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -622.880114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.880114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.880114 (E_RNA) where: Base-Base interactions energy: -396.983 where: short stacking energy: -175.906 Base-Backbone interact. energy: 1.263 local terms energy: -227.159398 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -50.664 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: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -471.260380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.260380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.260380 (E_RNA) where: Base-Base interactions energy: -256.738 where: short stacking energy: -139.819 Base-Backbone interact. energy: -1.539 local terms energy: -212.982708 where: bonds (distance) C4'-P energy: -56.999 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -26.697 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: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -461.211188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.211188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.211188 (E_RNA) where: Base-Base interactions energy: -278.953 where: short stacking energy: -149.952 Base-Backbone interact. energy: 0.270 local terms energy: -182.528623 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -24.285 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: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -273.033482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.033482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.033482 (E_RNA) where: Base-Base interactions energy: -105.840 where: short stacking energy: -88.333 Base-Backbone interact. energy: -1.810 local terms energy: -165.383651 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -249.762477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.762477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.762477 (E_RNA) where: Base-Base interactions energy: -77.069 where: short stacking energy: -70.008 Base-Backbone interact. energy: -0.028 local terms energy: -172.665716 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -6.632 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: 134 Temperature: 0.900000 Total energy: -900.519199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.519199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.519199 (E_RNA) where: Base-Base interactions energy: -606.079 where: short stacking energy: -264.407 Base-Backbone interact. energy: 0.630 local terms energy: -295.070705 where: bonds (distance) C4'-P energy: -56.474 bonds (distance) P-C4' energy: -61.604 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -49.490 tors. eta vs tors. theta energy: -70.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -913.986442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.986442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.986442 (E_RNA) where: Base-Base interactions energy: -612.321 where: short stacking energy: -265.276 Base-Backbone interact. energy: -1.766 local terms energy: -299.899528 where: bonds (distance) C4'-P energy: -68.673 bonds (distance) P-C4' energy: -65.637 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -72.057 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: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -857.217079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.217079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.217079 (E_RNA) where: Base-Base interactions energy: -571.227 where: short stacking energy: -246.182 Base-Backbone interact. energy: -2.006 local terms energy: -283.984614 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -63.846 flat angles C4'-P-C4' energy: -60.683 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -70.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -737.585522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.585522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.585522 (E_RNA) where: Base-Base interactions energy: -472.828 where: short stacking energy: -212.632 Base-Backbone interact. energy: -0.248 local terms energy: -264.509285 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -60.319 flat angles C4'-P-C4' energy: -66.294 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -60.221 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: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -718.640883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.640883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.640883 (E_RNA) where: Base-Base interactions energy: -464.353 where: short stacking energy: -217.758 Base-Backbone interact. energy: -1.302 local terms energy: -252.986222 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -54.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -600.365621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.365621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365621 (E_RNA) where: Base-Base interactions energy: -372.205 where: short stacking energy: -173.934 Base-Backbone interact. energy: -0.419 local terms energy: -227.741827 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -47.262 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: 134 Temperature: 1.200000 Total energy: -510.018611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.018611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.018611 (E_RNA) where: Base-Base interactions energy: -295.537 where: short stacking energy: -163.230 Base-Backbone interact. energy: 1.335 local terms energy: -215.816673 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -37.359 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: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -473.966214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.966214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.966214 (E_RNA) where: Base-Base interactions energy: -269.470 where: short stacking energy: -136.563 Base-Backbone interact. energy: 0.529 local terms energy: -205.025302 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -29.602 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: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -250.715290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.715290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.715290 (E_RNA) where: Base-Base interactions energy: -80.230 where: short stacking energy: -77.276 Base-Backbone interact. energy: -0.406 local terms energy: -170.080060 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: 1.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -246.085505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.085505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.085505 (E_RNA) where: Base-Base interactions energy: -79.064 where: short stacking energy: -66.809 Base-Backbone interact. energy: -0.082 local terms energy: -166.938938 where: bonds (distance) C4'-P energy: -58.039 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: 3.684 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: 135 Temperature: 0.900000 Total energy: -919.559223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.559223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.559223 (E_RNA) where: Base-Base interactions energy: -610.836 where: short stacking energy: -258.024 Base-Backbone interact. energy: -0.513 local terms energy: -308.209859 where: bonds (distance) C4'-P energy: -59.007 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -70.732 flat angles P-C4'-P energy: -49.509 tors. eta vs tors. theta energy: -77.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -934.211075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.211075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.211075 (E_RNA) where: Base-Base interactions energy: -643.578 where: short stacking energy: -292.985 Base-Backbone interact. energy: -0.776 local terms energy: -289.856583 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -60.248 flat angles C4'-P-C4' energy: -63.768 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -78.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -848.034248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.034248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.034248 (E_RNA) where: Base-Base interactions energy: -542.063 where: short stacking energy: -257.292 Base-Backbone interact. energy: -0.438 local terms energy: -305.532842 where: bonds (distance) C4'-P energy: -57.131 bonds (distance) P-C4' energy: -60.329 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -47.775 tors. eta vs tors. theta energy: -76.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -743.744378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.744378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.744378 (E_RNA) where: Base-Base interactions energy: -470.535 where: short stacking energy: -232.427 Base-Backbone interact. energy: -2.228 local terms energy: -270.981190 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -59.906 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -68.784 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: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -704.309349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.309349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.309349 (E_RNA) where: Base-Base interactions energy: -451.972 where: short stacking energy: -216.508 Base-Backbone interact. energy: -0.839 local terms energy: -251.498600 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -58.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -616.280219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.280219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.280219 (E_RNA) where: Base-Base interactions energy: -388.398 where: short stacking energy: -182.137 Base-Backbone interact. energy: -0.516 local terms energy: -227.366778 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -65.146 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -36.361 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: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -473.352927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.352927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.352927 (E_RNA) where: Base-Base interactions energy: -272.716 where: short stacking energy: -146.795 Base-Backbone interact. energy: 1.761 local terms energy: -202.398135 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -25.671 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: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -438.474900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.474900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.474900 (E_RNA) where: Base-Base interactions energy: -242.035 where: short stacking energy: -115.272 Base-Backbone interact. energy: -0.264 local terms energy: -196.175697 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -14.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -266.568411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.568411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.568411 (E_RNA) where: Base-Base interactions energy: -92.900 where: short stacking energy: -80.624 Base-Backbone interact. energy: 1.799 local terms energy: -175.467500 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -7.467 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -266.524871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.524871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.524871 (E_RNA) where: Base-Base interactions energy: -88.149 where: short stacking energy: -82.929 Base-Backbone interact. energy: 4.829 local terms energy: -183.205309 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -15.004 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: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -904.036567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.036567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.036567 (E_RNA) where: Base-Base interactions energy: -602.698 where: short stacking energy: -269.189 Base-Backbone interact. energy: -0.811 local terms energy: -300.526911 where: bonds (distance) C4'-P energy: -61.001 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -65.693 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -75.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -913.151319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.151319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.151319 (E_RNA) where: Base-Base interactions energy: -605.307 where: short stacking energy: -269.130 Base-Backbone interact. energy: -2.404 local terms energy: -305.440330 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -63.029 flat angles C4'-P-C4' energy: -63.470 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -80.499 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: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -855.528965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.528965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.528965 (E_RNA) where: Base-Base interactions energy: -565.959 where: short stacking energy: -276.163 Base-Backbone interact. energy: -0.666 local terms energy: -288.903758 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -62.299 flat angles P-C4'-P energy: -46.860 tors. eta vs tors. theta energy: -80.283 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: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -724.992587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.992587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.992587 (E_RNA) where: Base-Base interactions energy: -460.165 where: short stacking energy: -228.434 Base-Backbone interact. energy: 0.510 local terms energy: -265.336972 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -58.668 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -692.990754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.990754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.990754 (E_RNA) where: Base-Base interactions energy: -445.513 where: short stacking energy: -202.998 Base-Backbone interact. energy: -0.570 local terms energy: -246.907904 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -58.626 flat angles C4'-P-C4' energy: -61.320 flat angles P-C4'-P energy: -32.485 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: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -562.695033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.695033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.695033 (E_RNA) where: Base-Base interactions energy: -344.524 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.721 local terms energy: -217.450154 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -30.016 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: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -469.657501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.657501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.657501 (E_RNA) where: Base-Base interactions energy: -270.000 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.059 local terms energy: -199.597858 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -23.715 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: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -420.532038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.532038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.532038 (E_RNA) where: Base-Base interactions energy: -225.765 where: short stacking energy: -125.643 Base-Backbone interact. energy: -0.587 local terms energy: -194.179339 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -18.773 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: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -313.063537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.063537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.063537 (E_RNA) where: Base-Base interactions energy: -140.212 where: short stacking energy: -98.280 Base-Backbone interact. energy: -0.198 local terms energy: -172.654485 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -4.546 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: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -268.095050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.095050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.095050 (E_RNA) where: Base-Base interactions energy: -103.824 where: short stacking energy: -60.733 Base-Backbone interact. energy: 0.514 local terms energy: -164.785546 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: 2.390 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: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -915.934538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.934538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.934538 (E_RNA) where: Base-Base interactions energy: -616.869 where: short stacking energy: -275.066 Base-Backbone interact. energy: -2.184 local terms energy: -296.881623 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -69.296 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -82.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -890.330941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.330941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.330941 (E_RNA) where: Base-Base interactions energy: -606.266 where: short stacking energy: -254.326 Base-Backbone interact. energy: -1.304 local terms energy: -282.761385 where: bonds (distance) C4'-P energy: -58.136 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -71.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -860.931385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.931385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.931385 (E_RNA) where: Base-Base interactions energy: -557.501 where: short stacking energy: -267.170 Base-Backbone interact. energy: -1.433 local terms energy: -301.997560 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -60.149 flat angles C4'-P-C4' energy: -62.787 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -82.943 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: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -749.301915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.301915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.301915 (E_RNA) where: Base-Base interactions energy: -481.432 where: short stacking energy: -215.744 Base-Backbone interact. energy: 1.093 local terms energy: -268.963174 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -59.936 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -66.548 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: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -716.881682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.881682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.881682 (E_RNA) where: Base-Base interactions energy: -465.890 where: short stacking energy: -206.036 Base-Backbone interact. energy: -2.570 local terms energy: -248.421635 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -59.122 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: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -552.690366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.690366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.690366 (E_RNA) where: Base-Base interactions energy: -319.942 where: short stacking energy: -156.043 Base-Backbone interact. energy: -1.874 local terms energy: -230.874257 where: bonds (distance) C4'-P energy: -61.422 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -59.139 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -497.701416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.701416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.701416 (E_RNA) where: Base-Base interactions energy: -261.851 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.520 local terms energy: -235.330658 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -61.764 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -33.475 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: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -457.841477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.841477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.841477 (E_RNA) where: Base-Base interactions energy: -247.644 where: short stacking energy: -123.722 Base-Backbone interact. energy: -1.068 local terms energy: -209.130101 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -26.273 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: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -280.853441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.853441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.853441 (E_RNA) where: Base-Base interactions energy: -130.594 where: short stacking energy: -93.849 Base-Backbone interact. energy: 3.724 local terms energy: -153.983808 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -12.005 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: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -254.853008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.853008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.853008 (E_RNA) where: Base-Base interactions energy: -88.734 where: short stacking energy: -70.142 Base-Backbone interact. energy: -0.901 local terms energy: -165.217912 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: 7.801 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: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -920.312397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.312397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.312397 (E_RNA) where: Base-Base interactions energy: -617.593 where: short stacking energy: -276.466 Base-Backbone interact. energy: -2.167 local terms energy: -300.552350 where: bonds (distance) C4'-P energy: -65.769 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -68.004 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -74.633 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: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -890.279593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.279593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.279593 (E_RNA) where: Base-Base interactions energy: -590.666 where: short stacking energy: -243.837 Base-Backbone interact. energy: 2.344 local terms energy: -301.958161 where: bonds (distance) C4'-P energy: -65.244 bonds (distance) P-C4' energy: -60.462 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -67.726 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: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -874.825837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.825837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.825837 (E_RNA) where: Base-Base interactions energy: -565.856 where: short stacking energy: -264.752 Base-Backbone interact. energy: -0.803 local terms energy: -308.167488 where: bonds (distance) C4'-P energy: -58.093 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -62.698 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -85.312 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: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -723.889387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.889387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.889387 (E_RNA) where: Base-Base interactions energy: -465.586 where: short stacking energy: -228.160 Base-Backbone interact. energy: 1.239 local terms energy: -259.542821 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -62.773 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -715.632220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.632220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.632220 (E_RNA) where: Base-Base interactions energy: -471.387 where: short stacking energy: -194.503 Base-Backbone interact. energy: -1.472 local terms energy: -242.773425 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -563.295851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.295851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.295851 (E_RNA) where: Base-Base interactions energy: -357.915 where: short stacking energy: -177.769 Base-Backbone interact. energy: -1.457 local terms energy: -203.923797 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -30.998 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: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -478.647228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.647228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.647228 (E_RNA) where: Base-Base interactions energy: -261.987 where: short stacking energy: -143.390 Base-Backbone interact. energy: -0.567 local terms energy: -216.092870 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -29.344 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: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -436.701143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.701143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.701143 (E_RNA) where: Base-Base interactions energy: -227.199 where: short stacking energy: -125.250 Base-Backbone interact. energy: -0.807 local terms energy: -208.695230 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -28.389 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: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -244.032267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.032267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.032267 (E_RNA) where: Base-Base interactions energy: -77.464 where: short stacking energy: -66.684 Base-Backbone interact. energy: -1.241 local terms energy: -165.327131 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: 16.632 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: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -239.850836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.850836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.850836 (E_RNA) where: Base-Base interactions energy: -74.451 where: short stacking energy: -55.985 Base-Backbone interact. energy: -1.635 local terms energy: -163.764940 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: 6.629 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: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -918.806741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.806741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.806741 (E_RNA) where: Base-Base interactions energy: -616.790 where: short stacking energy: -271.315 Base-Backbone interact. energy: -0.057 local terms energy: -301.959434 where: bonds (distance) C4'-P energy: -61.266 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -79.875 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: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -885.945747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.945747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.945747 (E_RNA) where: Base-Base interactions energy: -576.828 where: short stacking energy: -280.751 Base-Backbone interact. energy: -0.823 local terms energy: -308.295049 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -57.150 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -47.159 tors. eta vs tors. theta energy: -90.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -852.078838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.078838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.078838 (E_RNA) where: Base-Base interactions energy: -582.271 where: short stacking energy: -254.420 Base-Backbone interact. energy: 0.079 local terms energy: -269.887446 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -56.178 flat angles C4'-P-C4' energy: -66.304 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -66.578 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: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -738.751776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.751776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.751776 (E_RNA) where: Base-Base interactions energy: -496.507 where: short stacking energy: -205.533 Base-Backbone interact. energy: 0.714 local terms energy: -242.959310 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -58.473 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: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -725.339864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.339864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.339864 (E_RNA) where: Base-Base interactions energy: -467.558 where: short stacking energy: -220.181 Base-Backbone interact. energy: -0.471 local terms energy: -257.310782 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -59.259 flat angles P-C4'-P energy: -43.475 tors. eta vs tors. theta energy: -59.284 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: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -568.912491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.912491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.912491 (E_RNA) where: Base-Base interactions energy: -334.959 where: short stacking energy: -156.407 Base-Backbone interact. energy: -1.139 local terms energy: -232.813613 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -41.597 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: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -506.944323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.944323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.944323 (E_RNA) where: Base-Base interactions energy: -293.921 where: short stacking energy: -154.049 Base-Backbone interact. energy: 0.517 local terms energy: -213.540639 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -27.419 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: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -449.230405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.230405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.230405 (E_RNA) where: Base-Base interactions energy: -247.169 where: short stacking energy: -134.928 Base-Backbone interact. energy: -0.166 local terms energy: -201.895061 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -60.601 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -23.598 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: 139 Temperature: 1.300000 Total energy: -278.451724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.451724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.451724 (E_RNA) where: Base-Base interactions energy: -114.341 where: short stacking energy: -67.963 Base-Backbone interact. energy: -0.584 local terms energy: -163.527546 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: 1.908 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: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -242.262343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.262343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.262343 (E_RNA) where: Base-Base interactions energy: -84.253 where: short stacking energy: -76.543 Base-Backbone interact. energy: -0.606 local terms energy: -157.403679 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: 3.637 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: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -917.764433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.764433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.764433 (E_RNA) where: Base-Base interactions energy: -607.348 where: short stacking energy: -256.276 Base-Backbone interact. energy: -1.178 local terms energy: -309.238365 where: bonds (distance) C4'-P energy: -60.932 bonds (distance) P-C4' energy: -63.262 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -49.874 tors. eta vs tors. theta energy: -77.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -888.698931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.698931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.698931 (E_RNA) where: Base-Base interactions energy: -585.599 where: short stacking energy: -291.376 Base-Backbone interact. energy: -1.181 local terms energy: -301.918684 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -64.688 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -87.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -858.957248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.957248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.957248 (E_RNA) where: Base-Base interactions energy: -576.640 where: short stacking energy: -268.745 Base-Backbone interact. energy: -1.173 local terms energy: -281.143756 where: bonds (distance) C4'-P energy: -53.653 bonds (distance) P-C4' energy: -56.201 flat angles C4'-P-C4' energy: -63.518 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -66.852 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: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -734.468217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.468217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.468217 (E_RNA) where: Base-Base interactions energy: -471.069 where: short stacking energy: -233.002 Base-Backbone interact. energy: -0.372 local terms energy: -263.027663 where: bonds (distance) C4'-P energy: -55.293 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -64.996 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: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -721.884330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.884330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.884330 (E_RNA) where: Base-Base interactions energy: -475.917 where: short stacking energy: -230.033 Base-Backbone interact. energy: 0.821 local terms energy: -246.788225 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -61.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -556.390062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.390062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.390062 (E_RNA) where: Base-Base interactions energy: -328.254 where: short stacking energy: -154.995 Base-Backbone interact. energy: -2.718 local terms energy: -225.418253 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -58.305 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -520.979308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.979308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.979308 (E_RNA) where: Base-Base interactions energy: -322.727 where: short stacking energy: -152.623 Base-Backbone interact. energy: 1.059 local terms energy: -199.311407 where: bonds (distance) C4'-P energy: -53.159 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -34.057 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: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -454.419416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.419416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.419416 (E_RNA) where: Base-Base interactions energy: -235.547 where: short stacking energy: -141.811 Base-Backbone interact. energy: -0.082 local terms energy: -218.790116 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -32.442 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: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -259.394425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.394425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.394425 (E_RNA) where: Base-Base interactions energy: -86.680 where: short stacking energy: -70.216 Base-Backbone interact. energy: 0.394 local terms energy: -173.108337 where: bonds (distance) C4'-P energy: -57.550 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: 13.503 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: 140 Temperature: 1.350000 Total energy: -238.361797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.361797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.361797 (E_RNA) where: Base-Base interactions energy: -94.555 where: short stacking energy: -88.449 Base-Backbone interact. energy: 4.474 local terms energy: -148.280883 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: 5.174 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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -914.439285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.439285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.439285 (E_RNA) where: Base-Base interactions energy: -615.225 where: short stacking energy: -292.352 Base-Backbone interact. energy: -1.066 local terms energy: -298.148107 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -59.970 flat angles C4'-P-C4' energy: -68.086 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -79.778 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: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -885.420869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.420869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.420869 (E_RNA) where: Base-Base interactions energy: -588.296 where: short stacking energy: -279.513 Base-Backbone interact. energy: -0.524 local terms energy: -296.600774 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -63.358 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -80.783 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: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -843.482632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.482632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.482632 (E_RNA) where: Base-Base interactions energy: -571.176 where: short stacking energy: -243.576 Base-Backbone interact. energy: -1.058 local terms energy: -271.248754 where: bonds (distance) C4'-P energy: -54.713 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -772.249428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.249428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.249428 (E_RNA) where: Base-Base interactions energy: -528.292 where: short stacking energy: -228.504 Base-Backbone interact. energy: -1.300 local terms energy: -242.657686 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -56.024 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: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -730.228078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.228078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.228078 (E_RNA) where: Base-Base interactions energy: -465.509 where: short stacking energy: -228.471 Base-Backbone interact. energy: -1.523 local terms energy: -263.196579 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -59.723 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -61.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -544.409877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.409877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.409877 (E_RNA) where: Base-Base interactions energy: -346.250 where: short stacking energy: -156.039 Base-Backbone interact. energy: -0.197 local terms energy: -197.963552 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -485.855761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.855761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.855761 (E_RNA) where: Base-Base interactions energy: -258.582 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.478 local terms energy: -226.795757 where: bonds (distance) C4'-P energy: -57.363 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -25.317 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: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -435.359962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.359962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.359962 (E_RNA) where: Base-Base interactions energy: -243.157 where: short stacking energy: -128.460 Base-Backbone interact. energy: 0.616 local terms energy: -192.819180 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -15.946 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -255.515291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.515291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.515291 (E_RNA) where: Base-Base interactions energy: -105.252 where: short stacking energy: -73.667 Base-Backbone interact. energy: 3.160 local terms energy: -153.423286 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: 16.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -226.557965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.557965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.557965 (E_RNA) where: Base-Base interactions energy: -54.149 where: short stacking energy: -50.314 Base-Backbone interact. energy: 1.214 local terms energy: -173.623305 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -58.440 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: 7.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -899.366941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.366941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.366941 (E_RNA) where: Base-Base interactions energy: -601.857 where: short stacking energy: -266.190 Base-Backbone interact. energy: -1.955 local terms energy: -295.554373 where: bonds (distance) C4'-P energy: -59.067 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -77.211 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: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -888.514057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.514057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.514057 (E_RNA) where: Base-Base interactions energy: -591.215 where: short stacking energy: -251.597 Base-Backbone interact. energy: -1.211 local terms energy: -296.087465 where: bonds (distance) C4'-P energy: -61.447 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -64.923 flat angles P-C4'-P energy: -45.075 tors. eta vs tors. theta energy: -70.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -864.953951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.953951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.953951 (E_RNA) where: Base-Base interactions energy: -575.666 where: short stacking energy: -250.975 Base-Backbone interact. energy: 1.157 local terms energy: -290.444805 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -72.895 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: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -779.890258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.890258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.890258 (E_RNA) where: Base-Base interactions energy: -501.789 where: short stacking energy: -220.755 Base-Backbone interact. energy: -0.619 local terms energy: -277.482178 where: bonds (distance) C4'-P energy: -55.207 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -68.863 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: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -736.717498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.717498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.717498 (E_RNA) where: Base-Base interactions energy: -469.154 where: short stacking energy: -230.268 Base-Backbone interact. energy: -0.102 local terms energy: -267.461134 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -68.671 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: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -567.268569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.268569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.268569 (E_RNA) where: Base-Base interactions energy: -347.420 where: short stacking energy: -188.339 Base-Backbone interact. energy: -1.823 local terms energy: -218.025528 where: bonds (distance) C4'-P energy: -57.819 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -35.415 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: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -525.964112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.964112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.964112 (E_RNA) where: Base-Base interactions energy: -282.665 where: short stacking energy: -149.312 Base-Backbone interact. energy: -1.287 local terms energy: -242.011863 where: bonds (distance) C4'-P energy: -59.202 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -43.939 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: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -452.897731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.897731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.897731 (E_RNA) where: Base-Base interactions energy: -255.095 where: short stacking energy: -117.190 Base-Backbone interact. energy: -1.648 local terms energy: -196.154428 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -57.907 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -13.212 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: 142 Temperature: 1.300000 Total energy: -265.204445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.204445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.204445 (E_RNA) where: Base-Base interactions energy: -81.005 where: short stacking energy: -80.766 Base-Backbone interact. energy: -0.078 local terms energy: -184.121383 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -264.090899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.090899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.090899 (E_RNA) where: Base-Base interactions energy: -95.483 where: short stacking energy: -80.506 Base-Backbone interact. energy: 4.054 local terms energy: -172.661797 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -916.959311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.959311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.959311 (E_RNA) where: Base-Base interactions energy: -594.851 where: short stacking energy: -279.053 Base-Backbone interact. energy: -1.487 local terms energy: -320.620509 where: bonds (distance) C4'-P energy: -67.975 bonds (distance) P-C4' energy: -57.758 flat angles C4'-P-C4' energy: -62.173 flat angles P-C4'-P energy: -49.321 tors. eta vs tors. theta energy: -83.395 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: 143 Temperature: 0.950000 Total energy: -892.701542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.701542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.701542 (E_RNA) where: Base-Base interactions energy: -599.708 where: short stacking energy: -272.551 Base-Backbone interact. energy: -1.186 local terms energy: -291.807083 where: bonds (distance) C4'-P energy: -55.733 bonds (distance) P-C4' energy: -57.590 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -79.453 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: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -868.902837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.902837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.902837 (E_RNA) where: Base-Base interactions energy: -596.277 where: short stacking energy: -270.783 Base-Backbone interact. energy: -1.586 local terms energy: -271.040382 where: bonds (distance) C4'-P energy: -53.413 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -69.171 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: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -763.775972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.775972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.775972 (E_RNA) where: Base-Base interactions energy: -503.203 where: short stacking energy: -242.863 Base-Backbone interact. energy: 0.074 local terms energy: -260.646640 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -70.504 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: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -732.553403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.553403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.553403 (E_RNA) where: Base-Base interactions energy: -463.811 where: short stacking energy: -219.671 Base-Backbone interact. energy: -0.478 local terms energy: -268.263983 where: bonds (distance) C4'-P energy: -61.344 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -59.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -532.913437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.913437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.913437 (E_RNA) where: Base-Base interactions energy: -317.613 where: short stacking energy: -175.775 Base-Backbone interact. energy: -0.450 local terms energy: -214.850543 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -59.905 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -29.531 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: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -541.060778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.060778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.060778 (E_RNA) where: Base-Base interactions energy: -317.269 where: short stacking energy: -168.528 Base-Backbone interact. energy: 0.286 local terms energy: -224.077929 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -36.062 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: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -501.361052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.361052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.361052 (E_RNA) where: Base-Base interactions energy: -299.130 where: short stacking energy: -165.477 Base-Backbone interact. energy: 0.133 local terms energy: -202.363658 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -33.500 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -250.903517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.903517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.903517 (E_RNA) where: Base-Base interactions energy: -104.014 where: short stacking energy: -76.165 Base-Backbone interact. energy: -0.519 local terms energy: -146.370188 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: 3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -235.593686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.593686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.593686 (E_RNA) where: Base-Base interactions energy: -76.519 where: short stacking energy: -70.113 Base-Backbone interact. energy: -0.466 local terms energy: -158.608085 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: 2.410 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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -929.597987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.597987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.597987 (E_RNA) where: Base-Base interactions energy: -613.473 where: short stacking energy: -289.189 Base-Backbone interact. energy: -1.566 local terms energy: -314.559450 where: bonds (distance) C4'-P energy: -59.167 bonds (distance) P-C4' energy: -61.904 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -46.924 tors. eta vs tors. theta energy: -82.563 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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -903.470417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.470417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.470417 (E_RNA) where: Base-Base interactions energy: -600.353 where: short stacking energy: -270.800 Base-Backbone interact. energy: 1.483 local terms energy: -304.600559 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -66.861 flat angles C4'-P-C4' energy: -63.512 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -77.775 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: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -867.478582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.478582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.478582 (E_RNA) where: Base-Base interactions energy: -602.818 where: short stacking energy: -250.781 Base-Backbone interact. energy: 1.108 local terms energy: -265.767721 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -59.459 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -69.280 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: 144 Temperature: 1.050000 Total energy: -781.306274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.306274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.306274 (E_RNA) where: Base-Base interactions energy: -515.720 where: short stacking energy: -228.488 Base-Backbone interact. energy: -1.282 local terms energy: -264.304320 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -68.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -751.632744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.632744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.632744 (E_RNA) where: Base-Base interactions energy: -480.925 where: short stacking energy: -226.653 Base-Backbone interact. energy: -1.116 local terms energy: -269.592445 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -65.582 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -71.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -541.837867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.837867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.837867 (E_RNA) where: Base-Base interactions energy: -304.214 where: short stacking energy: -181.365 Base-Backbone interact. energy: -0.270 local terms energy: -237.354260 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -39.110 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: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -534.545227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.545227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.545227 (E_RNA) where: Base-Base interactions energy: -303.360 where: short stacking energy: -149.125 Base-Backbone interact. energy: 0.283 local terms energy: -231.467959 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -30.267 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: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -448.217080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.217080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.217080 (E_RNA) where: Base-Base interactions energy: -247.288 where: short stacking energy: -122.063 Base-Backbone interact. energy: -0.373 local terms energy: -200.556369 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -14.241 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -246.496918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.496918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.496918 (E_RNA) where: Base-Base interactions energy: -93.213 where: short stacking energy: -83.155 Base-Backbone interact. energy: -0.719 local terms energy: -152.565504 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: 6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -260.489256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.489256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.489256 (E_RNA) where: Base-Base interactions energy: -107.130 where: short stacking energy: -90.091 Base-Backbone interact. energy: 0.441 local terms energy: -153.800539 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -934.193729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.193729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.193729 (E_RNA) where: Base-Base interactions energy: -622.189 where: short stacking energy: -299.980 Base-Backbone interact. energy: 2.263 local terms energy: -314.268595 where: bonds (distance) C4'-P energy: -62.380 bonds (distance) P-C4' energy: -58.372 flat angles C4'-P-C4' energy: -63.692 flat angles P-C4'-P energy: -46.128 tors. eta vs tors. theta energy: -83.697 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: 145 Temperature: 0.950000 Total energy: -904.243229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.243229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.243229 (E_RNA) where: Base-Base interactions energy: -592.901 where: short stacking energy: -255.661 Base-Backbone interact. energy: -1.301 local terms energy: -310.041618 where: bonds (distance) C4'-P energy: -63.059 bonds (distance) P-C4' energy: -62.711 flat angles C4'-P-C4' energy: -67.823 flat angles P-C4'-P energy: -48.123 tors. eta vs tors. theta energy: -68.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -845.107879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.107879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.107879 (E_RNA) where: Base-Base interactions energy: -570.592 where: short stacking energy: -252.932 Base-Backbone interact. energy: -1.048 local terms energy: -273.467682 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -63.799 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -64.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -763.026497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.026497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.026497 (E_RNA) where: Base-Base interactions energy: -490.402 where: short stacking energy: -255.402 Base-Backbone interact. energy: 0.258 local terms energy: -272.881663 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -46.594 tors. eta vs tors. theta energy: -69.272 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: 145 Temperature: 1.100000 Total energy: -733.466330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.466330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.466330 (E_RNA) where: Base-Base interactions energy: -462.930 where: short stacking energy: -207.206 Base-Backbone interact. energy: -1.369 local terms energy: -269.167157 where: bonds (distance) C4'-P energy: -59.450 bonds (distance) P-C4' energy: -67.627 flat angles C4'-P-C4' energy: -59.219 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -50.158 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: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -542.891279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.891279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.891279 (E_RNA) where: Base-Base interactions energy: -298.883 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.618 local terms energy: -243.390694 where: bonds (distance) C4'-P energy: -60.025 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -39.264 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: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -500.780487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.780487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.780487 (E_RNA) where: Base-Base interactions energy: -288.983 where: short stacking energy: -152.077 Base-Backbone interact. energy: 0.275 local terms energy: -212.072441 where: bonds (distance) C4'-P energy: -55.343 bonds (distance) P-C4' energy: -57.882 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -24.511 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: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -438.726820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.726820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.726820 (E_RNA) where: Base-Base interactions energy: -226.896 where: short stacking energy: -127.308 Base-Backbone interact. energy: -1.296 local terms energy: -210.534368 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -52.850 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -278.396231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.396231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.396231 (E_RNA) where: Base-Base interactions energy: -96.480 where: short stacking energy: -73.959 Base-Backbone interact. energy: -0.521 local terms energy: -181.394951 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -5.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -250.469853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.469853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.469853 (E_RNA) where: Base-Base interactions energy: -86.480 where: short stacking energy: -83.080 Base-Backbone interact. energy: 0.767 local terms energy: -164.757185 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: 0.429 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: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -928.550639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.550639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.550639 (E_RNA) where: Base-Base interactions energy: -622.802 where: short stacking energy: -271.064 Base-Backbone interact. energy: -2.360 local terms energy: -303.389400 where: bonds (distance) C4'-P energy: -60.856 bonds (distance) P-C4' energy: -63.306 flat angles C4'-P-C4' energy: -66.086 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -73.826 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: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -905.652667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.652667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.652667 (E_RNA) where: Base-Base interactions energy: -595.351 where: short stacking energy: -275.522 Base-Backbone interact. energy: -3.166 local terms energy: -307.135838 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -65.304 flat angles P-C4'-P energy: -45.362 tors. eta vs tors. theta energy: -87.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -873.227681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.227681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.227681 (E_RNA) where: Base-Base interactions energy: -582.760 where: short stacking energy: -258.013 Base-Backbone interact. energy: 1.741 local terms energy: -292.208623 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -65.625 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -80.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -745.075140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.075140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.075140 (E_RNA) where: Base-Base interactions energy: -473.692 where: short stacking energy: -226.739 Base-Backbone interact. energy: -0.448 local terms energy: -270.935640 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -61.176 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -67.804 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: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -700.884527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.884527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.884527 (E_RNA) where: Base-Base interactions energy: -462.338 where: short stacking energy: -206.035 Base-Backbone interact. energy: -1.111 local terms energy: -237.436251 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -554.111429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.111429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.111429 (E_RNA) where: Base-Base interactions energy: -321.774 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.419 local terms energy: -231.917935 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -48.202 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: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -502.387138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.387138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.387138 (E_RNA) where: Base-Base interactions energy: -284.454 where: short stacking energy: -138.216 Base-Backbone interact. energy: 2.018 local terms energy: -219.951122 where: bonds (distance) C4'-P energy: -53.477 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -427.301352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.301352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.301352 (E_RNA) where: Base-Base interactions energy: -244.842 where: short stacking energy: -146.873 Base-Backbone interact. energy: -1.063 local terms energy: -181.396703 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -13.408 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: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -260.967425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.967425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.967425 (E_RNA) where: Base-Base interactions energy: -70.165 where: short stacking energy: -64.308 Base-Backbone interact. energy: -0.741 local terms energy: -190.060895 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -59.180 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: 1.425 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: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -243.442300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.442300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.442300 (E_RNA) where: Base-Base interactions energy: -76.784 where: short stacking energy: -66.598 Base-Backbone interact. energy: -1.273 local terms energy: -165.385901 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: 4.316 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: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -911.593157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.593157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.593157 (E_RNA) where: Base-Base interactions energy: -615.063 where: short stacking energy: -267.406 Base-Backbone interact. energy: -1.247 local terms energy: -295.282876 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -61.037 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -47.616 tors. eta vs tors. theta energy: -72.689 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: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -883.219197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.219197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.219197 (E_RNA) where: Base-Base interactions energy: -600.238 where: short stacking energy: -266.315 Base-Backbone interact. energy: -1.876 local terms energy: -281.105668 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -65.921 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -75.696 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: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -866.874957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.874957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.874957 (E_RNA) where: Base-Base interactions energy: -589.408 where: short stacking energy: -266.268 Base-Backbone interact. energy: -1.254 local terms energy: -276.212465 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -48.311 tors. eta vs tors. theta energy: -74.872 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: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -753.102803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.102803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.102803 (E_RNA) where: Base-Base interactions energy: -470.325 where: short stacking energy: -230.259 Base-Backbone interact. energy: 0.904 local terms energy: -283.681189 where: bonds (distance) C4'-P energy: -68.527 bonds (distance) P-C4' energy: -66.067 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -70.517 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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -739.559630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.559630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.559630 (E_RNA) where: Base-Base interactions energy: -482.404 where: short stacking energy: -209.955 Base-Backbone interact. energy: -1.221 local terms energy: -255.934653 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -59.946 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -56.410 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: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -517.082048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.082048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.082048 (E_RNA) where: Base-Base interactions energy: -298.660 where: short stacking energy: -163.491 Base-Backbone interact. energy: 0.274 local terms energy: -218.696711 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -64.427 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -31.619 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: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -513.234939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.234939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.234939 (E_RNA) where: Base-Base interactions energy: -301.264 where: short stacking energy: -149.153 Base-Backbone interact. energy: -0.859 local terms energy: -211.111302 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -30.156 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: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -436.378551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.378551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.378551 (E_RNA) where: Base-Base interactions energy: -244.083 where: short stacking energy: -130.973 Base-Backbone interact. energy: 0.507 local terms energy: -192.803492 where: bonds (distance) C4'-P energy: -61.012 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -13.982 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: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -255.617712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.617712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.617712 (E_RNA) where: Base-Base interactions energy: -89.270 where: short stacking energy: -71.300 Base-Backbone interact. energy: -1.293 local terms energy: -165.054262 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -3.531 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: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -247.133386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.133386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.133386 (E_RNA) where: Base-Base interactions energy: -72.509 where: short stacking energy: -64.915 Base-Backbone interact. energy: 0.859 local terms energy: -175.484048 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -53.566 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: 11.199 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -913.969810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.969810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.969810 (E_RNA) where: Base-Base interactions energy: -626.891 where: short stacking energy: -263.181 Base-Backbone interact. energy: -1.603 local terms energy: -285.476237 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -67.945 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -65.892 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: 148 Temperature: 0.950000 Total energy: -900.555841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.555841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.555841 (E_RNA) where: Base-Base interactions energy: -620.013 where: short stacking energy: -258.624 Base-Backbone interact. energy: 0.712 local terms energy: -281.255674 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -44.960 tors. eta vs tors. theta energy: -76.126 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: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -853.297465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.297465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.297465 (E_RNA) where: Base-Base interactions energy: -574.103 where: short stacking energy: -264.991 Base-Backbone interact. energy: -1.223 local terms energy: -277.971988 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -81.393 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: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -725.009008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.009008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.009008 (E_RNA) where: Base-Base interactions energy: -470.069 where: short stacking energy: -214.461 Base-Backbone interact. energy: -1.570 local terms energy: -253.370106 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -57.737 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: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -776.396519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.396519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.396519 (E_RNA) where: Base-Base interactions energy: -510.732 where: short stacking energy: -231.051 Base-Backbone interact. energy: 0.601 local terms energy: -266.265904 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -58.305 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -69.529 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: 148 Temperature: 1.150000 Total energy: -538.607255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.607255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.607255 (E_RNA) where: Base-Base interactions energy: -287.638 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.901 local terms energy: -250.069037 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -63.292 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -42.550 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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -481.932990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.932990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.932990 (E_RNA) where: Base-Base interactions energy: -274.121 where: short stacking energy: -145.453 Base-Backbone interact. energy: 1.276 local terms energy: -209.087080 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -29.906 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: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -491.456606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.456606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.456606 (E_RNA) where: Base-Base interactions energy: -300.642 where: short stacking energy: -140.983 Base-Backbone interact. energy: -1.892 local terms energy: -188.922680 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -312.207344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.207344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.207344 (E_RNA) where: Base-Base interactions energy: -126.731 where: short stacking energy: -83.021 Base-Backbone interact. energy: 0.933 local terms energy: -186.409189 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -3.071 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: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -259.205860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.205860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.205860 (E_RNA) where: Base-Base interactions energy: -106.642 where: short stacking energy: -80.797 Base-Backbone interact. energy: -1.714 local terms energy: -150.849830 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: 8.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -930.523749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.523749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.523749 (E_RNA) where: Base-Base interactions energy: -621.055 where: short stacking energy: -257.692 Base-Backbone interact. energy: -1.595 local terms energy: -307.873239 where: bonds (distance) C4'-P energy: -65.398 bonds (distance) P-C4' energy: -65.625 flat angles C4'-P-C4' energy: -64.302 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -75.513 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: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -888.101621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.101621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.101621 (E_RNA) where: Base-Base interactions energy: -598.707 where: short stacking energy: -288.615 Base-Backbone interact. energy: -3.457 local terms energy: -285.937857 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -85.442 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: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -881.998635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.998635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.998635 (E_RNA) where: Base-Base interactions energy: -582.989 where: short stacking energy: -240.961 Base-Backbone interact. energy: -2.051 local terms energy: -296.958428 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -60.564 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -44.768 tors. eta vs tors. theta energy: -79.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -817.472562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.472562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.472562 (E_RNA) where: Base-Base interactions energy: -542.776 where: short stacking energy: -251.646 Base-Backbone interact. energy: 2.245 local terms energy: -276.941917 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -58.232 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -78.156 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: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -722.882616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.882616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.882616 (E_RNA) where: Base-Base interactions energy: -469.304 where: short stacking energy: -224.839 Base-Backbone interact. energy: -1.337 local terms energy: -252.241771 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -61.080 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: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -512.427839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.427839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.427839 (E_RNA) where: Base-Base interactions energy: -291.498 where: short stacking energy: -172.694 Base-Backbone interact. energy: 0.699 local terms energy: -221.629218 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -63.313 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -32.528 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: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -452.180419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.180419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.180419 (E_RNA) where: Base-Base interactions energy: -243.644 where: short stacking energy: -136.693 Base-Backbone interact. energy: 0.357 local terms energy: -208.893818 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -17.221 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: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -495.939701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.939701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.939701 (E_RNA) where: Base-Base interactions energy: -296.400 where: short stacking energy: -139.791 Base-Backbone interact. energy: -0.494 local terms energy: -199.045430 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -19.283 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: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -325.719590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.719590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.719590 (E_RNA) where: Base-Base interactions energy: -145.367 where: short stacking energy: -111.171 Base-Backbone interact. energy: -0.639 local terms energy: -179.713721 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -256.846320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.846320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.846320 (E_RNA) where: Base-Base interactions energy: -102.559 where: short stacking energy: -77.682 Base-Backbone interact. energy: 0.243 local terms energy: -154.530317 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: 8.506 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: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -910.163205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.163205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.163205 (E_RNA) where: Base-Base interactions energy: -612.894 where: short stacking energy: -252.183 Base-Backbone interact. energy: 1.325 local terms energy: -298.593759 where: bonds (distance) C4'-P energy: -62.242 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -46.723 tors. eta vs tors. theta energy: -72.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -858.119927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.119927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.119927 (E_RNA) where: Base-Base interactions energy: -570.052 where: short stacking energy: -266.337 Base-Backbone interact. energy: 0.544 local terms energy: -288.611441 where: bonds (distance) C4'-P energy: -51.023 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -76.284 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: 150 Temperature: 1.000000 Total energy: -882.787434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.787434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.787434 (E_RNA) where: Base-Base interactions energy: -601.793 where: short stacking energy: -256.070 Base-Backbone interact. energy: -0.207 local terms energy: -280.786660 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -65.989 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -77.280 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: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -756.345429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.345429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.345429 (E_RNA) where: Base-Base interactions energy: -487.343 where: short stacking energy: -233.137 Base-Backbone interact. energy: -1.508 local terms energy: -267.494047 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -72.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -700.771638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.771638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.771638 (E_RNA) where: Base-Base interactions energy: -443.674 where: short stacking energy: -210.080 Base-Backbone interact. energy: -1.855 local terms energy: -255.242204 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -47.118 tors. eta vs tors. theta energy: -51.329 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: 150 Temperature: 1.150000 Total energy: -521.792700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.792700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.792700 (E_RNA) where: Base-Base interactions energy: -295.839 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.978 local terms energy: -224.975742 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -499.987662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.987662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.987662 (E_RNA) where: Base-Base interactions energy: -283.287 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.469 local terms energy: -216.231476 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -407.098639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.098639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.098639 (E_RNA) where: Base-Base interactions energy: -231.766 where: short stacking energy: -125.211 Base-Backbone interact. energy: -1.128 local terms energy: -174.205443 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -11.893 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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -325.870973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.870973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.870973 (E_RNA) where: Base-Base interactions energy: -138.206 where: short stacking energy: -99.041 Base-Backbone interact. energy: -1.309 local terms energy: -186.356477 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -36.251 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: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -246.398802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.398802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.398802 (E_RNA) where: Base-Base interactions energy: -77.351 where: short stacking energy: -63.889 Base-Backbone interact. energy: 4.837 local terms energy: -173.884007 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: 1.685 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: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -916.950845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.950845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.950845 (E_RNA) where: Base-Base interactions energy: -622.386 where: short stacking energy: -270.483 Base-Backbone interact. energy: -2.503 local terms energy: -292.062266 where: bonds (distance) C4'-P energy: -57.037 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -61.558 flat angles P-C4'-P energy: -39.500 tors. eta vs tors. theta energy: -73.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -910.077330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.077330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.077330 (E_RNA) where: Base-Base interactions energy: -617.172 where: short stacking energy: -242.510 Base-Backbone interact. energy: 0.276 local terms energy: -293.181380 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -66.502 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -76.571 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: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -882.580867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.580867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.580867 (E_RNA) where: Base-Base interactions energy: -580.523 where: short stacking energy: -272.053 Base-Backbone interact. energy: -1.507 local terms energy: -300.551057 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -63.759 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -84.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -751.424674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.424674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.424674 (E_RNA) where: Base-Base interactions energy: -481.253 where: short stacking energy: -234.344 Base-Backbone interact. energy: 1.543 local terms energy: -271.714596 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -56.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -692.557367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.557367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.557367 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -203.115 Base-Backbone interact. energy: 0.113 local terms energy: -252.374037 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -50.164 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: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -522.561327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.561327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.561327 (E_RNA) where: Base-Base interactions energy: -294.628 where: short stacking energy: -148.556 Base-Backbone interact. energy: -2.357 local terms energy: -225.576457 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -60.236 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -34.750 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: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -479.119716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.119716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.119716 (E_RNA) where: Base-Base interactions energy: -266.221 where: short stacking energy: -137.553 Base-Backbone interact. energy: 0.315 local terms energy: -213.213494 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -33.297 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: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -446.467484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.467484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.467484 (E_RNA) where: Base-Base interactions energy: -261.333 where: short stacking energy: -147.689 Base-Backbone interact. energy: -0.409 local terms energy: -184.724551 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -19.889 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: 151 Temperature: 1.300000 Total energy: -277.557945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.557945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.557945 (E_RNA) where: Base-Base interactions energy: -97.493 where: short stacking energy: -83.155 Base-Backbone interact. energy: -0.587 local terms energy: -179.477573 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -6.362 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: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -243.117449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.117449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.117449 (E_RNA) where: Base-Base interactions energy: -91.626 where: short stacking energy: -77.384 Base-Backbone interact. energy: -1.328 local terms energy: -150.164314 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -4.287 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: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -952.594239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.594239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.594239 (E_RNA) where: Base-Base interactions energy: -638.685 where: short stacking energy: -283.457 Base-Backbone interact. energy: -0.747 local terms energy: -313.162458 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -59.837 flat angles C4'-P-C4' energy: -68.062 flat angles P-C4'-P energy: -45.124 tors. eta vs tors. theta energy: -85.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -902.434775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.434775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.434775 (E_RNA) where: Base-Base interactions energy: -610.110 where: short stacking energy: -265.647 Base-Backbone interact. energy: -0.005 local terms energy: -292.319598 where: bonds (distance) C4'-P energy: -60.851 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -43.702 tors. eta vs tors. theta energy: -68.714 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: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -876.696497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.696497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.696497 (E_RNA) where: Base-Base interactions energy: -577.161 where: short stacking energy: -285.392 Base-Backbone interact. energy: -1.425 local terms energy: -298.110156 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -55.501 flat angles C4'-P-C4' energy: -66.827 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -85.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -757.027828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.027828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.027828 (E_RNA) where: Base-Base interactions energy: -486.911 where: short stacking energy: -226.596 Base-Backbone interact. energy: 0.447 local terms energy: -270.562912 where: bonds (distance) C4'-P energy: -52.166 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -703.726588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.726588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.726588 (E_RNA) where: Base-Base interactions energy: -463.186 where: short stacking energy: -213.443 Base-Backbone interact. energy: 1.491 local terms energy: -242.031264 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -56.852 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: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -554.376791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.376791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.376791 (E_RNA) where: Base-Base interactions energy: -325.078 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.927 local terms energy: -228.371582 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -484.743468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.743468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.743468 (E_RNA) where: Base-Base interactions energy: -274.247 where: short stacking energy: -147.556 Base-Backbone interact. energy: -2.881 local terms energy: -207.615573 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -26.251 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: 152 Temperature: 1.250000 Total energy: -445.416570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.416570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.416570 (E_RNA) where: Base-Base interactions energy: -233.286 where: short stacking energy: -116.611 Base-Backbone interact. energy: 1.920 local terms energy: -214.050491 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -19.755 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: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -277.780790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.780790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.780790 (E_RNA) where: Base-Base interactions energy: -115.237 where: short stacking energy: -93.425 Base-Backbone interact. energy: -1.082 local terms energy: -161.461659 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -1.967 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: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -237.844215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.844215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.844215 (E_RNA) where: Base-Base interactions energy: -96.431 where: short stacking energy: -66.068 Base-Backbone interact. energy: -0.404 local terms energy: -141.009750 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: 18.209 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: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -943.454341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.454341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.454341 (E_RNA) where: Base-Base interactions energy: -632.584 where: short stacking energy: -275.803 Base-Backbone interact. energy: -0.189 local terms energy: -310.681215 where: bonds (distance) C4'-P energy: -55.815 bonds (distance) P-C4' energy: -61.875 flat angles C4'-P-C4' energy: -66.780 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -82.455 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -893.475757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.475757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.475757 (E_RNA) where: Base-Base interactions energy: -594.758 where: short stacking energy: -281.361 Base-Backbone interact. energy: -0.353 local terms energy: -298.364437 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -58.162 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -45.252 tors. eta vs tors. theta energy: -85.511 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: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -872.642224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.642224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.642224 (E_RNA) where: Base-Base interactions energy: -585.377 where: short stacking energy: -234.815 Base-Backbone interact. energy: -1.578 local terms energy: -285.687896 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -61.535 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -69.900 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: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -747.633882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.633882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.633882 (E_RNA) where: Base-Base interactions energy: -497.934 where: short stacking energy: -241.162 Base-Backbone interact. energy: -0.458 local terms energy: -249.242483 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -61.391 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: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -731.477997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.477997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.477997 (E_RNA) where: Base-Base interactions energy: -477.535 where: short stacking energy: -229.644 Base-Backbone interact. energy: 3.657 local terms energy: -257.600182 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -57.519 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -71.208 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: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -556.736208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.736208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.736208 (E_RNA) where: Base-Base interactions energy: -323.077 where: short stacking energy: -176.934 Base-Backbone interact. energy: -1.249 local terms energy: -232.410997 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -500.375453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.375453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.375453 (E_RNA) where: Base-Base interactions energy: -273.754 where: short stacking energy: -141.390 Base-Backbone interact. energy: -1.543 local terms energy: -225.078623 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -60.063 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -26.982 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -446.651461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.651461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.651461 (E_RNA) where: Base-Base interactions energy: -254.317 where: short stacking energy: -129.294 Base-Backbone interact. energy: -2.155 local terms energy: -190.179177 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -13.833 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: 153 Temperature: 1.300000 Total energy: -279.418030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.418030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.418030 (E_RNA) where: Base-Base interactions energy: -91.658 where: short stacking energy: -70.020 Base-Backbone interact. energy: -0.795 local terms energy: -186.965558 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: 3.522 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: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -287.037529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.037529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.037529 (E_RNA) where: Base-Base interactions energy: -143.767 where: short stacking energy: -90.091 Base-Backbone interact. energy: -0.993 local terms energy: -142.277877 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: 5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -941.286430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.286430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.286430 (E_RNA) where: Base-Base interactions energy: -644.125 where: short stacking energy: -266.338 Base-Backbone interact. energy: -2.182 local terms energy: -294.979784 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -59.527 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -50.766 tors. eta vs tors. theta energy: -75.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -881.411842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.411842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.411842 (E_RNA) where: Base-Base interactions energy: -585.515 where: short stacking energy: -277.513 Base-Backbone interact. energy: -0.769 local terms energy: -295.128598 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -64.741 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -81.319 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: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -871.110528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.110528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.110528 (E_RNA) where: Base-Base interactions energy: -594.807 where: short stacking energy: -263.200 Base-Backbone interact. energy: -0.649 local terms energy: -275.653992 where: bonds (distance) C4'-P energy: -57.435 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -64.594 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -767.734738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.734738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.734738 (E_RNA) where: Base-Base interactions energy: -495.792 where: short stacking energy: -240.630 Base-Backbone interact. energy: 0.761 local terms energy: -272.703947 where: bonds (distance) C4'-P energy: -59.139 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -64.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -744.007944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.007944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.007944 (E_RNA) where: Base-Base interactions energy: -491.750 where: short stacking energy: -222.823 Base-Backbone interact. energy: -0.848 local terms energy: -251.409989 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -58.996 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: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -561.455641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.455641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.455641 (E_RNA) where: Base-Base interactions energy: -305.998 where: short stacking energy: -163.500 Base-Backbone interact. energy: 0.221 local terms energy: -255.678827 where: bonds (distance) C4'-P energy: -66.758 bonds (distance) P-C4' energy: -54.778 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -43.361 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: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -461.760556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.760556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.760556 (E_RNA) where: Base-Base interactions energy: -246.753 where: short stacking energy: -148.993 Base-Backbone interact. energy: -0.372 local terms energy: -214.635809 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -490.840685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.840685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.840685 (E_RNA) where: Base-Base interactions energy: -278.465 where: short stacking energy: -146.833 Base-Backbone interact. energy: -0.189 local terms energy: -212.187160 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -61.380 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -297.922774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.922774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.922774 (E_RNA) where: Base-Base interactions energy: -141.414 where: short stacking energy: -70.188 Base-Backbone interact. energy: 0.624 local terms energy: -157.132678 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: 4.987 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: 154 Temperature: 1.350000 Total energy: -243.721120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.721120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.721120 (E_RNA) where: Base-Base interactions energy: -90.982 where: short stacking energy: -64.832 Base-Backbone interact. energy: -1.563 local terms energy: -151.175996 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: 6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -949.744253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.744253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.744253 (E_RNA) where: Base-Base interactions energy: -648.074 where: short stacking energy: -263.239 Base-Backbone interact. energy: -0.518 local terms energy: -301.151685 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -63.013 flat angles C4'-P-C4' energy: -61.364 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -80.324 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: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -861.462447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.462447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.462447 (E_RNA) where: Base-Base interactions energy: -575.440 where: short stacking energy: -250.785 Base-Backbone interact. energy: -2.860 local terms energy: -283.162900 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -59.434 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -75.330 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: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -860.585556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.585556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.585556 (E_RNA) where: Base-Base interactions energy: -587.303 where: short stacking energy: -258.998 Base-Backbone interact. energy: 0.574 local terms energy: -273.855825 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -70.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -730.296193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.296193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.296193 (E_RNA) where: Base-Base interactions energy: -488.140 where: short stacking energy: -209.828 Base-Backbone interact. energy: -1.740 local terms energy: -240.416796 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -47.043 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: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -709.976472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.976472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.976472 (E_RNA) where: Base-Base interactions energy: -439.526 where: short stacking energy: -205.078 Base-Backbone interact. energy: 0.051 local terms energy: -270.500788 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -63.240 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: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -550.701319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.701319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.701319 (E_RNA) where: Base-Base interactions energy: -321.679 where: short stacking energy: -175.658 Base-Backbone interact. energy: -1.331 local terms energy: -227.690647 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -464.001752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.001752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.001752 (E_RNA) where: Base-Base interactions energy: -255.367 where: short stacking energy: -144.815 Base-Backbone interact. energy: -1.397 local terms energy: -207.236867 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -31.138 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: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -453.352791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.352791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.352791 (E_RNA) where: Base-Base interactions energy: -252.888 where: short stacking energy: -126.889 Base-Backbone interact. energy: -0.207 local terms energy: -200.258229 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -21.274 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: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -264.041842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.041842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.041842 (E_RNA) where: Base-Base interactions energy: -92.225 where: short stacking energy: -62.261 Base-Backbone interact. energy: -0.904 local terms energy: -170.912757 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: 3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -248.581309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.581309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.581309 (E_RNA) where: Base-Base interactions energy: -83.156 where: short stacking energy: -78.702 Base-Backbone interact. energy: -1.281 local terms energy: -164.144123 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: 4.346 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: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -971.342041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.342041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.342041 (E_RNA) where: Base-Base interactions energy: -661.540 where: short stacking energy: -276.827 Base-Backbone interact. energy: -1.161 local terms energy: -308.640651 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -68.850 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -84.459 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -854.096595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.096595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.096595 (E_RNA) where: Base-Base interactions energy: -568.750 where: short stacking energy: -263.776 Base-Backbone interact. energy: -0.563 local terms energy: -284.783377 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -67.788 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -70.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -876.564321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.564321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.564321 (E_RNA) where: Base-Base interactions energy: -587.482 where: short stacking energy: -259.028 Base-Backbone interact. energy: -2.094 local terms energy: -286.987980 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -76.203 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: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -754.831969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.831969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.831969 (E_RNA) where: Base-Base interactions energy: -483.025 where: short stacking energy: -250.260 Base-Backbone interact. energy: 0.018 local terms energy: -271.825332 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -72.047 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: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -710.828585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.828585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.828585 (E_RNA) where: Base-Base interactions energy: -457.653 where: short stacking energy: -218.814 Base-Backbone interact. energy: -2.297 local terms energy: -250.877915 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -60.352 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: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -576.571416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.571416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.571416 (E_RNA) where: Base-Base interactions energy: -332.451 where: short stacking energy: -182.046 Base-Backbone interact. energy: 0.698 local terms energy: -244.818148 where: bonds (distance) C4'-P energy: -56.449 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -46.804 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: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -534.046623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.046623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.046623 (E_RNA) where: Base-Base interactions energy: -327.050 where: short stacking energy: -154.878 Base-Backbone interact. energy: -1.410 local terms energy: -205.587171 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -26.291 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -458.832967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.832967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.832967 (E_RNA) where: Base-Base interactions energy: -259.221 where: short stacking energy: -145.919 Base-Backbone interact. energy: -1.061 local terms energy: -198.551469 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -30.726 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: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -258.756403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.756403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.756403 (E_RNA) where: Base-Base interactions energy: -109.692 where: short stacking energy: -84.576 Base-Backbone interact. energy: -1.214 local terms energy: -147.849545 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: 3.901 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: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -239.951399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.951399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.951399 (E_RNA) where: Base-Base interactions energy: -78.143 where: short stacking energy: -63.921 Base-Backbone interact. energy: -1.141 local terms energy: -160.667884 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: 3.523 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: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -953.074917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.074917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.074917 (E_RNA) where: Base-Base interactions energy: -646.961 where: short stacking energy: -275.959 Base-Backbone interact. energy: -1.227 local terms energy: -304.886820 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -65.761 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -79.814 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: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -901.407991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.407991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.407991 (E_RNA) where: Base-Base interactions energy: -608.744 where: short stacking energy: -281.222 Base-Backbone interact. energy: -1.333 local terms energy: -291.330300 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -65.095 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -79.088 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: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -872.424621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.424621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.424621 (E_RNA) where: Base-Base interactions energy: -571.236 where: short stacking energy: -248.959 Base-Backbone interact. energy: -3.603 local terms energy: -297.585623 where: bonds (distance) C4'-P energy: -59.159 bonds (distance) P-C4' energy: -61.012 flat angles C4'-P-C4' energy: -68.433 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -71.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -753.505889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.505889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.505889 (E_RNA) where: Base-Base interactions energy: -487.862 where: short stacking energy: -232.889 Base-Backbone interact. energy: -0.514 local terms energy: -265.130295 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -43.891 tors. eta vs tors. theta energy: -64.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -730.195337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.195337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.195337 (E_RNA) where: Base-Base interactions energy: -477.264 where: short stacking energy: -232.671 Base-Backbone interact. energy: -0.550 local terms energy: -252.381747 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -66.784 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: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -568.618559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.618559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.618559 (E_RNA) where: Base-Base interactions energy: -326.539 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.305 local terms energy: -241.775186 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -49.907 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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -534.517402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.517402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.517402 (E_RNA) where: Base-Base interactions energy: -307.605 where: short stacking energy: -159.944 Base-Backbone interact. energy: -1.606 local terms energy: -225.306046 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -432.810282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.810282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.810282 (E_RNA) where: Base-Base interactions energy: -232.152 where: short stacking energy: -121.367 Base-Backbone interact. energy: -0.248 local terms energy: -200.409996 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -269.952327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.952327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.952327 (E_RNA) where: Base-Base interactions energy: -93.641 where: short stacking energy: -82.412 Base-Backbone interact. energy: -0.707 local terms energy: -175.604462 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -227.441425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.441425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.441425 (E_RNA) where: Base-Base interactions energy: -64.587 where: short stacking energy: -58.045 Base-Backbone interact. energy: 1.509 local terms energy: -164.363547 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: 9.574 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: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -929.182821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.182821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.182821 (E_RNA) where: Base-Base interactions energy: -622.552 where: short stacking energy: -267.743 Base-Backbone interact. energy: -0.409 local terms energy: -306.221626 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -79.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -912.573642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.573642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.573642 (E_RNA) where: Base-Base interactions energy: -614.237 where: short stacking energy: -283.204 Base-Backbone interact. energy: -0.473 local terms energy: -297.863659 where: bonds (distance) C4'-P energy: -61.076 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -81.867 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -842.677839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.677839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.677839 (E_RNA) where: Base-Base interactions energy: -560.179 where: short stacking energy: -242.140 Base-Backbone interact. energy: -1.715 local terms energy: -280.783899 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -71.873 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: 158 Temperature: 1.050000 Total energy: -760.123268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.123268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.123268 (E_RNA) where: Base-Base interactions energy: -480.737 where: short stacking energy: -218.975 Base-Backbone interact. energy: -0.984 local terms energy: -278.402233 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -60.556 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -60.341 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -749.858858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.858858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.858858 (E_RNA) where: Base-Base interactions energy: -469.486 where: short stacking energy: -231.136 Base-Backbone interact. energy: 0.073 local terms energy: -280.445489 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -61.446 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -74.160 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: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -562.986418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.986418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.986418 (E_RNA) where: Base-Base interactions energy: -337.267 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.596 local terms energy: -225.122879 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -530.759294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.759294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.759294 (E_RNA) where: Base-Base interactions energy: -303.328 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.565 local terms energy: -226.865954 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -37.439 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: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -444.721181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.721181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.721181 (E_RNA) where: Base-Base interactions energy: -241.268 where: short stacking energy: -127.225 Base-Backbone interact. energy: -0.541 local terms energy: -202.912187 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -32.729 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: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -263.850392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.850392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.850392 (E_RNA) where: Base-Base interactions energy: -97.739 where: short stacking energy: -80.013 Base-Backbone interact. energy: -0.244 local terms energy: -165.867497 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -25.287 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -244.675319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.675319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.675319 (E_RNA) where: Base-Base interactions energy: -83.435 where: short stacking energy: -83.245 Base-Backbone interact. energy: -1.876 local terms energy: -159.363739 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -7.405 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: 159 Temperature: 0.900000 Total energy: -930.144892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.144892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.144892 (E_RNA) where: Base-Base interactions energy: -620.666 where: short stacking energy: -265.624 Base-Backbone interact. energy: -1.481 local terms energy: -307.996992 where: bonds (distance) C4'-P energy: -61.603 bonds (distance) P-C4' energy: -60.641 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -82.561 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: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -916.809079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.809079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.809079 (E_RNA) where: Base-Base interactions energy: -612.303 where: short stacking energy: -278.512 Base-Backbone interact. energy: -1.644 local terms energy: -302.862174 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -67.224 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -80.405 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -877.564940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.564940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.564940 (E_RNA) where: Base-Base interactions energy: -577.892 where: short stacking energy: -265.062 Base-Backbone interact. energy: -0.251 local terms energy: -299.422518 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -60.667 flat angles C4'-P-C4' energy: -66.165 flat angles P-C4'-P energy: -44.153 tors. eta vs tors. theta energy: -78.565 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: 159 Temperature: 1.050000 Total energy: -707.009329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.009329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.009329 (E_RNA) where: Base-Base interactions energy: -460.052 where: short stacking energy: -211.038 Base-Backbone interact. energy: -0.200 local terms energy: -246.757027 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -56.089 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: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -739.605023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.605023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.605023 (E_RNA) where: Base-Base interactions energy: -470.959 where: short stacking energy: -235.631 Base-Backbone interact. energy: -0.538 local terms energy: -268.107756 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -44.268 tors. eta vs tors. theta energy: -66.674 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: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -545.387414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.387414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.387414 (E_RNA) where: Base-Base interactions energy: -323.306 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.133 local terms energy: -221.948205 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -36.968 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: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -524.625997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.625997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.625997 (E_RNA) where: Base-Base interactions energy: -319.709 where: short stacking energy: -151.688 Base-Backbone interact. energy: -1.917 local terms energy: -203.000273 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -31.281 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: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -447.700021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.700021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.700021 (E_RNA) where: Base-Base interactions energy: -246.221 where: short stacking energy: -130.554 Base-Backbone interact. energy: -0.130 local terms energy: -201.349048 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -23.866 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: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -263.527009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.527009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.527009 (E_RNA) where: Base-Base interactions energy: -107.711 where: short stacking energy: -87.810 Base-Backbone interact. energy: -1.204 local terms energy: -154.611270 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -1.071 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: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -240.177506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.177506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.177506 (E_RNA) where: Base-Base interactions energy: -100.694 where: short stacking energy: -72.760 Base-Backbone interact. energy: -0.055 local terms energy: -139.427665 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: 11.969 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: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -920.109318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.109318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.109318 (E_RNA) where: Base-Base interactions energy: -628.169 where: short stacking energy: -262.597 Base-Backbone interact. energy: 0.505 local terms energy: -292.445415 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -62.331 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -74.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -903.127684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.127684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.127684 (E_RNA) where: Base-Base interactions energy: -605.715 where: short stacking energy: -275.851 Base-Backbone interact. energy: -0.622 local terms energy: -296.790586 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -60.339 flat angles C4'-P-C4' energy: -67.917 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -73.336 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: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -860.243212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.243212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.243212 (E_RNA) where: Base-Base interactions energy: -553.685 where: short stacking energy: -263.244 Base-Backbone interact. energy: 0.865 local terms energy: -307.423097 where: bonds (distance) C4'-P energy: -56.169 bonds (distance) P-C4' energy: -62.138 flat angles C4'-P-C4' energy: -61.370 flat angles P-C4'-P energy: -45.965 tors. eta vs tors. theta energy: -81.781 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: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -742.462863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.462863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.462863 (E_RNA) where: Base-Base interactions energy: -487.021 where: short stacking energy: -231.256 Base-Backbone interact. energy: -1.375 local terms energy: -254.066990 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -63.725 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: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -708.111624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.111624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.111624 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -207.651 Base-Backbone interact. energy: -0.619 local terms energy: -267.331328 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -63.751 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: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -575.226225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.226225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.226225 (E_RNA) where: Base-Base interactions energy: -335.360 where: short stacking energy: -182.765 Base-Backbone interact. energy: -1.703 local terms energy: -238.163284 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -48.773 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: 160 Temperature: 1.200000 Total energy: -473.452107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.452107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.452107 (E_RNA) where: Base-Base interactions energy: -274.520 where: short stacking energy: -150.174 Base-Backbone interact. energy: 0.170 local terms energy: -199.102078 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -28.490 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: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -518.395617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.395617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.395617 (E_RNA) where: Base-Base interactions energy: -291.149 where: short stacking energy: -123.286 Base-Backbone interact. energy: 1.069 local terms energy: -228.315330 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -59.342 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -246.852050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.852050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.852050 (E_RNA) where: Base-Base interactions energy: -91.015 where: short stacking energy: -60.802 Base-Backbone interact. energy: 1.162 local terms energy: -156.999338 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -60.897 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: 10.644 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: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -235.074697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.074697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.074697 (E_RNA) where: Base-Base interactions energy: -65.790 where: short stacking energy: -61.046 Base-Backbone interact. energy: -0.549 local terms energy: -168.736249 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: 2.237 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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -937.384222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.384222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.384222 (E_RNA) where: Base-Base interactions energy: -636.423 where: short stacking energy: -269.082 Base-Backbone interact. energy: 0.428 local terms energy: -301.389006 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -57.510 flat angles C4'-P-C4' energy: -67.695 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -78.016 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: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -889.444969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.444969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.444969 (E_RNA) where: Base-Base interactions energy: -603.012 where: short stacking energy: -267.196 Base-Backbone interact. energy: -0.309 local terms energy: -286.123684 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -61.479 flat angles C4'-P-C4' energy: -61.720 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -69.648 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: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -830.709782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.709782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.709782 (E_RNA) where: Base-Base interactions energy: -533.289 where: short stacking energy: -245.809 Base-Backbone interact. energy: -1.093 local terms energy: -296.327331 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -59.779 flat angles C4'-P-C4' energy: -61.724 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -72.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -758.478282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.478282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.478282 (E_RNA) where: Base-Base interactions energy: -489.209 where: short stacking energy: -244.056 Base-Backbone interact. energy: -1.475 local terms energy: -267.794619 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -80.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -701.921355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.921355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.921355 (E_RNA) where: Base-Base interactions energy: -448.538 where: short stacking energy: -203.950 Base-Backbone interact. energy: -0.555 local terms energy: -252.828116 where: bonds (distance) C4'-P energy: -60.718 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -552.810830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.810830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.810830 (E_RNA) where: Base-Base interactions energy: -320.810 where: short stacking energy: -165.723 Base-Backbone interact. energy: -1.536 local terms energy: -230.464932 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -43.420 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -451.299851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.299851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.299851 (E_RNA) where: Base-Base interactions energy: -237.916 where: short stacking energy: -133.662 Base-Backbone interact. energy: -0.011 local terms energy: -213.372923 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -26.780 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: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -509.799670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.799670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.799670 (E_RNA) where: Base-Base interactions energy: -314.328 where: short stacking energy: -162.087 Base-Backbone interact. energy: -1.248 local terms energy: -194.222732 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -29.075 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -256.108368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.108368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.108368 (E_RNA) where: Base-Base interactions energy: -92.091 where: short stacking energy: -75.008 Base-Backbone interact. energy: -1.170 local terms energy: -162.847400 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: 7.712 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: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -243.770576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.770576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.770576 (E_RNA) where: Base-Base interactions energy: -100.676 where: short stacking energy: -74.208 Base-Backbone interact. energy: -0.441 local terms energy: -142.653346 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: 17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -924.071571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.071571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.071571 (E_RNA) where: Base-Base interactions energy: -630.594 where: short stacking energy: -266.441 Base-Backbone interact. energy: -3.123 local terms energy: -290.354505 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -59.040 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -78.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -897.348583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.348583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.348583 (E_RNA) where: Base-Base interactions energy: -592.746 where: short stacking energy: -250.313 Base-Backbone interact. energy: 3.088 local terms energy: -307.690239 where: bonds (distance) C4'-P energy: -59.204 bonds (distance) P-C4' energy: -61.581 flat angles C4'-P-C4' energy: -66.755 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -81.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -839.949093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.949093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.949093 (E_RNA) where: Base-Base interactions energy: -554.910 where: short stacking energy: -270.188 Base-Backbone interact. energy: -0.760 local terms energy: -284.279438 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -58.992 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -70.137 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: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -766.536585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.536585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.536585 (E_RNA) where: Base-Base interactions energy: -489.523 where: short stacking energy: -246.507 Base-Backbone interact. energy: -0.515 local terms energy: -276.498124 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -56.679 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -69.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -701.907553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.907553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.907553 (E_RNA) where: Base-Base interactions energy: -441.636 where: short stacking energy: -207.342 Base-Backbone interact. energy: 0.226 local terms energy: -260.497517 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -56.823 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -56.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -534.094223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.094223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.094223 (E_RNA) where: Base-Base interactions energy: -297.382 where: short stacking energy: -151.899 Base-Backbone interact. energy: 0.109 local terms energy: -236.821578 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -36.345 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: 162 Temperature: 1.200000 Total energy: -486.718859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.718859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.718859 (E_RNA) where: Base-Base interactions energy: -270.588 where: short stacking energy: -145.996 Base-Backbone interact. energy: 2.534 local terms energy: -218.665307 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -59.501 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -23.663 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: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -460.180806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.180806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.180806 (E_RNA) where: Base-Base interactions energy: -263.838 where: short stacking energy: -138.328 Base-Backbone interact. energy: -1.633 local terms energy: -194.709672 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -28.266 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: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -265.564953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.564953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.564953 (E_RNA) where: Base-Base interactions energy: -78.664 where: short stacking energy: -76.410 Base-Backbone interact. energy: -0.926 local terms energy: -185.975034 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -1.156 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: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -267.378684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.378684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.378684 (E_RNA) where: Base-Base interactions energy: -117.485 where: short stacking energy: -85.953 Base-Backbone interact. energy: -0.212 local terms energy: -149.682298 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: 0.870 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -930.183997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.183997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.183997 (E_RNA) where: Base-Base interactions energy: -610.403 where: short stacking energy: -272.353 Base-Backbone interact. energy: 0.053 local terms energy: -319.834221 where: bonds (distance) C4'-P energy: -62.776 bonds (distance) P-C4' energy: -62.669 flat angles C4'-P-C4' energy: -65.290 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -84.853 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: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -872.584877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.584877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.584877 (E_RNA) where: Base-Base interactions energy: -569.679 where: short stacking energy: -274.176 Base-Backbone interact. energy: -0.319 local terms energy: -302.587207 where: bonds (distance) C4'-P energy: -57.645 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -64.045 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -75.970 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: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -858.950639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.950639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.950639 (E_RNA) where: Base-Base interactions energy: -566.134 where: short stacking energy: -249.125 Base-Backbone interact. energy: -1.708 local terms energy: -291.108733 where: bonds (distance) C4'-P energy: -56.276 bonds (distance) P-C4' energy: -62.103 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -79.209 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: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -713.380235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.380235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.380235 (E_RNA) where: Base-Base interactions energy: -454.660 where: short stacking energy: -208.363 Base-Backbone interact. energy: -1.207 local terms energy: -257.512654 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -56.562 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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -723.480321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.480321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.480321 (E_RNA) where: Base-Base interactions energy: -473.642 where: short stacking energy: -214.632 Base-Backbone interact. energy: -0.291 local terms energy: -249.547641 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -64.672 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: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -547.631618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.631618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.631618 (E_RNA) where: Base-Base interactions energy: -320.086 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.658 local terms energy: -226.887246 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -494.609482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.609482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.609482 (E_RNA) where: Base-Base interactions energy: -296.916 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.446 local terms energy: -197.246998 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -470.785112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.785112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.785112 (E_RNA) where: Base-Base interactions energy: -266.648 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.639 local terms energy: -203.498077 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -60.857 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -23.429 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: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -234.724758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.724758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.724758 (E_RNA) where: Base-Base interactions energy: -87.023 where: short stacking energy: -75.110 Base-Backbone interact. energy: 1.007 local terms energy: -148.708751 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: 0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -247.974019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.974019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.974019 (E_RNA) where: Base-Base interactions energy: -80.486 where: short stacking energy: -70.273 Base-Backbone interact. energy: 1.497 local terms energy: -168.985024 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: 10.384 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: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -943.313523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.313523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.313523 (E_RNA) where: Base-Base interactions energy: -636.689 where: short stacking energy: -289.343 Base-Backbone interact. energy: -0.842 local terms energy: -305.783106 where: bonds (distance) C4'-P energy: -57.604 bonds (distance) P-C4' energy: -63.527 flat angles C4'-P-C4' energy: -65.649 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -79.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -860.232133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.232133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.232133 (E_RNA) where: Base-Base interactions energy: -554.552 where: short stacking energy: -272.045 Base-Backbone interact. energy: -1.655 local terms energy: -304.025494 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -61.086 flat angles P-C4'-P energy: -45.823 tors. eta vs tors. theta energy: -81.135 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: 164 Temperature: 1.000000 Total energy: -863.573312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.573312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.573312 (E_RNA) where: Base-Base interactions energy: -572.714 where: short stacking energy: -240.175 Base-Backbone interact. energy: -0.873 local terms energy: -289.985903 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -60.697 flat angles C4'-P-C4' energy: -67.777 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -75.549 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: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -721.087885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.087885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.087885 (E_RNA) where: Base-Base interactions energy: -461.973 where: short stacking energy: -226.010 Base-Backbone interact. energy: -0.378 local terms energy: -258.737130 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -725.787225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.787225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.787225 (E_RNA) where: Base-Base interactions energy: -484.175 where: short stacking energy: -223.620 Base-Backbone interact. energy: 0.132 local terms energy: -241.744280 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -54.421 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: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -548.622140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.622140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.622140 (E_RNA) where: Base-Base interactions energy: -329.570 where: short stacking energy: -173.135 Base-Backbone interact. energy: -1.855 local terms energy: -217.196635 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -32.070 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: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -519.741221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.741221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.741221 (E_RNA) where: Base-Base interactions energy: -304.615 where: short stacking energy: -146.210 Base-Backbone interact. energy: -0.502 local terms energy: -214.624150 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -414.370807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.370807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.370807 (E_RNA) where: Base-Base interactions energy: -227.235 where: short stacking energy: -124.238 Base-Backbone interact. energy: 0.730 local terms energy: -187.865114 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -26.016 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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -263.765154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.765154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.765154 (E_RNA) where: Base-Base interactions energy: -94.629 where: short stacking energy: -77.440 Base-Backbone interact. energy: 1.691 local terms energy: -170.826933 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: 0.694 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: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -243.344433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.344433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.344433 (E_RNA) where: Base-Base interactions energy: -89.159 where: short stacking energy: -85.737 Base-Backbone interact. energy: 0.184 local terms energy: -154.369559 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -2.713 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -920.364484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.364484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.364484 (E_RNA) where: Base-Base interactions energy: -632.226 where: short stacking energy: -285.150 Base-Backbone interact. energy: -0.988 local terms energy: -287.150421 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -61.838 flat angles C4'-P-C4' energy: -58.326 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -86.994 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: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -870.415062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.415062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.415062 (E_RNA) where: Base-Base interactions energy: -568.975 where: short stacking energy: -274.272 Base-Backbone interact. energy: -0.892 local terms energy: -300.548333 where: bonds (distance) C4'-P energy: -63.315 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -75.551 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -852.964804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.964804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.964804 (E_RNA) where: Base-Base interactions energy: -565.674 where: short stacking energy: -249.887 Base-Backbone interact. energy: -3.892 local terms energy: -283.399335 where: bonds (distance) C4'-P energy: -56.825 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -66.062 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -71.675 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: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -725.426874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.426874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.426874 (E_RNA) where: Base-Base interactions energy: -459.086 where: short stacking energy: -213.228 Base-Backbone interact. energy: -0.148 local terms energy: -266.192755 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -62.983 flat angles P-C4'-P energy: -46.302 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -670.533832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.533832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.533832 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -189.828 Base-Backbone interact. energy: -2.073 local terms energy: -245.606271 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -528.689355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.689355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.689355 (E_RNA) where: Base-Base interactions energy: -289.327 where: short stacking energy: -143.805 Base-Backbone interact. energy: -1.460 local terms energy: -237.903130 where: bonds (distance) C4'-P energy: -60.550 bonds (distance) P-C4' energy: -56.430 flat angles C4'-P-C4' energy: -58.213 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -531.365404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.365404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.365404 (E_RNA) where: Base-Base interactions energy: -312.991 where: short stacking energy: -150.307 Base-Backbone interact. energy: -1.091 local terms energy: -217.283128 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -453.008997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.008997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.008997 (E_RNA) where: Base-Base interactions energy: -253.345 where: short stacking energy: -131.586 Base-Backbone interact. energy: -1.281 local terms energy: -198.382586 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -30.343 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: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -263.498234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.498234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.498234 (E_RNA) where: Base-Base interactions energy: -87.777 where: short stacking energy: -83.954 Base-Backbone interact. energy: -1.225 local terms energy: -174.495727 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: 2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -247.365039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.365039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.365039 (E_RNA) where: Base-Base interactions energy: -89.451 where: short stacking energy: -86.842 Base-Backbone interact. energy: -0.472 local terms energy: -157.442066 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -7.218 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: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -923.923876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.923876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.923876 (E_RNA) where: Base-Base interactions energy: -614.678 where: short stacking energy: -292.381 Base-Backbone interact. energy: -0.825 local terms energy: -308.421414 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -65.304 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -89.778 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: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -859.619428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.619428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.619428 (E_RNA) where: Base-Base interactions energy: -570.761 where: short stacking energy: -269.167 Base-Backbone interact. energy: -1.568 local terms energy: -287.290773 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -69.023 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -77.861 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: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -856.173296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.173296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.173296 (E_RNA) where: Base-Base interactions energy: -579.199 where: short stacking energy: -268.456 Base-Backbone interact. energy: 0.868 local terms energy: -277.842020 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -46.726 tors. eta vs tors. theta energy: -69.061 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: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -745.774959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.774959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.774959 (E_RNA) where: Base-Base interactions energy: -501.960 where: short stacking energy: -241.534 Base-Backbone interact. energy: 0.982 local terms energy: -244.796558 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -63.880 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -717.396688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.396688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.396688 (E_RNA) where: Base-Base interactions energy: -449.091 where: short stacking energy: -216.778 Base-Backbone interact. energy: -1.183 local terms energy: -267.122312 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -59.699 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: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -554.375065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.375065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.375065 (E_RNA) where: Base-Base interactions energy: -325.072 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.451 local terms energy: -228.852298 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -38.847 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: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -561.710283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.710283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.710283 (E_RNA) where: Base-Base interactions energy: -329.066 where: short stacking energy: -168.067 Base-Backbone interact. energy: 1.399 local terms energy: -234.043697 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -41.279 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: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -452.038284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.038284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.038284 (E_RNA) where: Base-Base interactions energy: -250.909 where: short stacking energy: -126.293 Base-Backbone interact. energy: 1.412 local terms energy: -202.541710 where: bonds (distance) C4'-P energy: -56.384 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -19.570 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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -262.433425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.433425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.433425 (E_RNA) where: Base-Base interactions energy: -106.843 where: short stacking energy: -92.541 Base-Backbone interact. energy: -1.587 local terms energy: -154.003217 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: 3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -256.073441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.073441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.073441 (E_RNA) where: Base-Base interactions energy: -92.566 where: short stacking energy: -84.471 Base-Backbone interact. energy: -0.688 local terms energy: -162.819156 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -58.050 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -25.031 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: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -934.652081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.652081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.652081 (E_RNA) where: Base-Base interactions energy: -627.684 where: short stacking energy: -280.404 Base-Backbone interact. energy: -2.527 local terms energy: -304.440492 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -70.840 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -80.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -856.495730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.495730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.495730 (E_RNA) where: Base-Base interactions energy: -577.639 where: short stacking energy: -257.818 Base-Backbone interact. energy: -1.601 local terms energy: -277.255726 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -64.291 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: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -851.848642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.848642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.848642 (E_RNA) where: Base-Base interactions energy: -574.173 where: short stacking energy: -255.033 Base-Backbone interact. energy: -2.780 local terms energy: -274.895051 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -72.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -761.054891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.054891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.054891 (E_RNA) where: Base-Base interactions energy: -499.642 where: short stacking energy: -239.418 Base-Backbone interact. energy: -1.060 local terms energy: -260.353636 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -58.611 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -62.819 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: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -725.213899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.213899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.213899 (E_RNA) where: Base-Base interactions energy: -462.470 where: short stacking energy: -226.531 Base-Backbone interact. energy: -0.417 local terms energy: -262.327509 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -67.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -577.362365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.362365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.362365 (E_RNA) where: Base-Base interactions energy: -338.659 where: short stacking energy: -178.156 Base-Backbone interact. energy: -0.728 local terms energy: -237.975197 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -62.523 flat angles P-C4'-P energy: -42.203 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: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -565.537383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.537383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.537383 (E_RNA) where: Base-Base interactions energy: -356.371 where: short stacking energy: -179.919 Base-Backbone interact. energy: 1.650 local terms energy: -210.816547 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -30.674 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: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -426.945765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.945765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.945765 (E_RNA) where: Base-Base interactions energy: -253.700 where: short stacking energy: -135.917 Base-Backbone interact. energy: -1.972 local terms energy: -171.274385 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -28.985 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: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -296.971888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.971888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.971888 (E_RNA) where: Base-Base interactions energy: -125.909 where: short stacking energy: -74.890 Base-Backbone interact. energy: -1.571 local terms energy: -169.491367 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -3.239 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: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -236.132430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.132430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.132430 (E_RNA) where: Base-Base interactions energy: -67.289 where: short stacking energy: -59.076 Base-Backbone interact. energy: 1.235 local terms energy: -170.078176 where: bonds (distance) C4'-P energy: -56.870 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: 2.508 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: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -921.503400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.503400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.503400 (E_RNA) where: Base-Base interactions energy: -622.807 where: short stacking energy: -275.385 Base-Backbone interact. energy: -1.661 local terms energy: -297.035103 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -57.132 flat angles C4'-P-C4' energy: -64.316 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -79.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -878.416087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.416087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.416087 (E_RNA) where: Base-Base interactions energy: -590.315 where: short stacking energy: -251.405 Base-Backbone interact. energy: -1.997 local terms energy: -286.104478 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -40.283 tors. eta vs tors. theta energy: -78.693 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: 168 Temperature: 1.000000 Total energy: -877.446694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.446694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.446694 (E_RNA) where: Base-Base interactions energy: -590.989 where: short stacking energy: -255.674 Base-Backbone interact. energy: 0.395 local terms energy: -286.851889 where: bonds (distance) C4'-P energy: -57.494 bonds (distance) P-C4' energy: -59.542 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -44.568 tors. eta vs tors. theta energy: -71.041 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: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -776.816975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.816975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.816975 (E_RNA) where: Base-Base interactions energy: -471.038 where: short stacking energy: -242.236 Base-Backbone interact. energy: -1.491 local terms energy: -304.288286 where: bonds (distance) C4'-P energy: -58.961 bonds (distance) P-C4' energy: -69.850 flat angles C4'-P-C4' energy: -65.347 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -71.140 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: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -705.946079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.946079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.946079 (E_RNA) where: Base-Base interactions energy: -454.112 where: short stacking energy: -213.950 Base-Backbone interact. energy: -0.302 local terms energy: -251.532157 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -57.163 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: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -596.533577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.533577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.533577 (E_RNA) where: Base-Base interactions energy: -362.344 where: short stacking energy: -167.297 Base-Backbone interact. energy: 3.464 local terms energy: -237.653629 where: bonds (distance) C4'-P energy: -61.764 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -47.627 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: 168 Temperature: 1.200000 Total energy: -542.161631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.161631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.161631 (E_RNA) where: Base-Base interactions energy: -322.819 where: short stacking energy: -181.882 Base-Backbone interact. energy: -0.531 local terms energy: -218.811911 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -454.060344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.060344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.060344 (E_RNA) where: Base-Base interactions energy: -246.107 where: short stacking energy: -152.529 Base-Backbone interact. energy: -0.125 local terms energy: -207.828120 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -29.899 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: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -289.226111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.226111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.226111 (E_RNA) where: Base-Base interactions energy: -117.373 where: short stacking energy: -79.024 Base-Backbone interact. energy: 0.501 local terms energy: -172.354084 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -1.146 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: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -248.650516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.650516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.650516 (E_RNA) where: Base-Base interactions energy: -97.778 where: short stacking energy: -66.545 Base-Backbone interact. energy: 4.621 local terms energy: -155.494388 where: bonds (distance) C4'-P energy: -57.925 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: 15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -920.093972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.093972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.093972 (E_RNA) where: Base-Base interactions energy: -628.330 where: short stacking energy: -278.165 Base-Backbone interact. energy: -1.931 local terms energy: -289.832967 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -63.511 flat angles P-C4'-P energy: -44.009 tors. eta vs tors. theta energy: -75.228 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: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -886.964061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.964061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.964061 (E_RNA) where: Base-Base interactions energy: -589.390 where: short stacking energy: -263.774 Base-Backbone interact. energy: -0.741 local terms energy: -296.832699 where: bonds (distance) C4'-P energy: -60.000 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -80.841 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: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -855.992513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.992513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.992513 (E_RNA) where: Base-Base interactions energy: -568.651 where: short stacking energy: -238.055 Base-Backbone interact. energy: -1.194 local terms energy: -286.147397 where: bonds (distance) C4'-P energy: -63.015 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -63.169 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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -779.641802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.641802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.641802 (E_RNA) where: Base-Base interactions energy: -493.131 where: short stacking energy: -231.759 Base-Backbone interact. energy: 0.416 local terms energy: -286.926838 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -69.516 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -68.620 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: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -706.449754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.449754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.449754 (E_RNA) where: Base-Base interactions energy: -448.790 where: short stacking energy: -196.732 Base-Backbone interact. energy: -0.402 local terms energy: -257.257936 where: bonds (distance) C4'-P energy: -57.900 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -596.364071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.364071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.364071 (E_RNA) where: Base-Base interactions energy: -358.467 where: short stacking energy: -187.527 Base-Backbone interact. energy: -1.556 local terms energy: -236.340814 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -47.913 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: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -555.796823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.796823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.796823 (E_RNA) where: Base-Base interactions energy: -340.431 where: short stacking energy: -168.606 Base-Backbone interact. energy: -1.169 local terms energy: -214.196600 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -27.769 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: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -439.265986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.265986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.265986 (E_RNA) where: Base-Base interactions energy: -251.662 where: short stacking energy: -136.477 Base-Backbone interact. energy: 0.605 local terms energy: -188.208812 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -12.351 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: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -297.459175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.459175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.459175 (E_RNA) where: Base-Base interactions energy: -134.574 where: short stacking energy: -86.417 Base-Backbone interact. energy: -1.465 local terms energy: -161.419367 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -3.902 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: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -254.913507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.913507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.913507 (E_RNA) where: Base-Base interactions energy: -111.221 where: short stacking energy: -78.003 Base-Backbone interact. energy: 4.717 local terms energy: -148.409193 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -26.807 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -937.013586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.013586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.013586 (E_RNA) where: Base-Base interactions energy: -620.193 where: short stacking energy: -278.108 Base-Backbone interact. energy: 0.074 local terms energy: -316.893999 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -69.031 flat angles C4'-P-C4' energy: -66.215 flat angles P-C4'-P energy: -45.333 tors. eta vs tors. theta energy: -77.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -878.788948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.788948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.788948 (E_RNA) where: Base-Base interactions energy: -590.212 where: short stacking energy: -271.978 Base-Backbone interact. energy: 3.412 local terms energy: -291.988105 where: bonds (distance) C4'-P energy: -58.978 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -84.624 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: 170 Temperature: 1.000000 Total energy: -850.315681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.315681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.315681 (E_RNA) where: Base-Base interactions energy: -582.244 where: short stacking energy: -261.785 Base-Backbone interact. energy: -2.487 local terms energy: -265.585511 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -55.341 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -62.049 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: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -761.129858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.129858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.129858 (E_RNA) where: Base-Base interactions energy: -505.732 where: short stacking energy: -234.315 Base-Backbone interact. energy: -0.339 local terms energy: -255.058197 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -69.540 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -700.849350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.849350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.849350 (E_RNA) where: Base-Base interactions energy: -463.305 where: short stacking energy: -202.497 Base-Backbone interact. energy: -0.917 local terms energy: -236.627649 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -605.868234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.868234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.868234 (E_RNA) where: Base-Base interactions energy: -372.561 where: short stacking energy: -182.204 Base-Backbone interact. energy: -0.273 local terms energy: -233.034421 where: bonds (distance) C4'-P energy: -63.329 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -45.161 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: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -561.445275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.445275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.445275 (E_RNA) where: Base-Base interactions energy: -319.921 where: short stacking energy: -164.021 Base-Backbone interact. energy: 2.110 local terms energy: -243.634777 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -57.381 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -409.574384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.574384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.574384 (E_RNA) where: Base-Base interactions energy: -220.638 where: short stacking energy: -126.614 Base-Backbone interact. energy: -1.525 local terms energy: -187.411625 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -272.365048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.365048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.365048 (E_RNA) where: Base-Base interactions energy: -112.723 where: short stacking energy: -90.142 Base-Backbone interact. energy: 2.723 local terms energy: -162.364153 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -19.391 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: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -235.154371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.154371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.154371 (E_RNA) where: Base-Base interactions energy: -86.669 where: short stacking energy: -75.081 Base-Backbone interact. energy: 0.680 local terms energy: -149.165214 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: 4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -942.459200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.459200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.459200 (E_RNA) where: Base-Base interactions energy: -629.896 where: short stacking energy: -283.218 Base-Backbone interact. energy: -1.243 local terms energy: -311.321119 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -68.623 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -86.756 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: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -866.074207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.074207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.074207 (E_RNA) where: Base-Base interactions energy: -566.153 where: short stacking energy: -266.270 Base-Backbone interact. energy: -1.686 local terms energy: -298.235117 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -70.484 flat angles P-C4'-P energy: -42.869 tors. eta vs tors. theta energy: -68.639 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: 171 Temperature: 1.000000 Total energy: -857.743825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.743825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.743825 (E_RNA) where: Base-Base interactions energy: -577.414 where: short stacking energy: -246.354 Base-Backbone interact. energy: -1.054 local terms energy: -279.276586 where: bonds (distance) C4'-P energy: -62.642 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -73.369 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -772.990485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.990485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.990485 (E_RNA) where: Base-Base interactions energy: -494.988 where: short stacking energy: -222.734 Base-Backbone interact. energy: -0.570 local terms energy: -277.432416 where: bonds (distance) C4'-P energy: -57.366 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -44.712 tors. eta vs tors. theta energy: -69.364 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: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -662.614898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.614898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.614898 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -181.745 Base-Backbone interact. energy: -1.623 local terms energy: -251.730601 where: bonds (distance) C4'-P energy: -64.304 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -627.547134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.547134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.547134 (E_RNA) where: Base-Base interactions energy: -398.170 where: short stacking energy: -184.785 Base-Backbone interact. energy: -0.970 local terms energy: -228.407668 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -41.053 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: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -529.439349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.439349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.439349 (E_RNA) where: Base-Base interactions energy: -314.740 where: short stacking energy: -156.023 Base-Backbone interact. energy: 0.034 local terms energy: -214.733408 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -31.212 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: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -431.972925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.972925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.972925 (E_RNA) where: Base-Base interactions energy: -240.527 where: short stacking energy: -129.518 Base-Backbone interact. energy: -1.018 local terms energy: -190.428398 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -17.079 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: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -257.770821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.770821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.770821 (E_RNA) where: Base-Base interactions energy: -108.879 where: short stacking energy: -80.876 Base-Backbone interact. energy: -1.460 local terms energy: -147.431380 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -57.337 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: 11.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -244.395307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.395307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.395307 (E_RNA) where: Base-Base interactions energy: -87.235 where: short stacking energy: -85.429 Base-Backbone interact. energy: 0.297 local terms energy: -157.457160 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: 1.271 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: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -920.619664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.619664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.619664 (E_RNA) where: Base-Base interactions energy: -616.941 where: short stacking energy: -265.462 Base-Backbone interact. energy: -0.765 local terms energy: -302.913579 where: bonds (distance) C4'-P energy: -59.902 bonds (distance) P-C4' energy: -65.361 flat angles C4'-P-C4' energy: -62.412 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -80.080 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: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -861.434628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.434628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.434628 (E_RNA) where: Base-Base interactions energy: -567.158 where: short stacking energy: -257.758 Base-Backbone interact. energy: -1.719 local terms energy: -292.557561 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -72.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -849.602145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.602145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.602145 (E_RNA) where: Base-Base interactions energy: -573.188 where: short stacking energy: -254.902 Base-Backbone interact. energy: -0.793 local terms energy: -275.621135 where: bonds (distance) C4'-P energy: -62.687 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -63.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -759.749767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.749767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.749767 (E_RNA) where: Base-Base interactions energy: -495.035 where: short stacking energy: -234.758 Base-Backbone interact. energy: -1.053 local terms energy: -263.661904 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -58.970 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: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -676.574706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.574706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.574706 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -174.535 Base-Backbone interact. energy: 0.192 local terms energy: -246.528673 where: bonds (distance) C4'-P energy: -57.470 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -46.206 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: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -641.729005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.729005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.729005 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -197.362 Base-Backbone interact. energy: 2.367 local terms energy: -229.579829 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -61.080 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -42.661 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: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -525.949377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.949377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.949377 (E_RNA) where: Base-Base interactions energy: -311.450 where: short stacking energy: -165.059 Base-Backbone interact. energy: 2.111 local terms energy: -216.610395 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -32.380 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: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -464.691725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.691725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.691725 (E_RNA) where: Base-Base interactions energy: -234.665 where: short stacking energy: -129.781 Base-Backbone interact. energy: -0.430 local terms energy: -229.596413 where: bonds (distance) C4'-P energy: -60.501 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -26.736 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: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -252.646196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.646196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.646196 (E_RNA) where: Base-Base interactions energy: -78.679 where: short stacking energy: -72.083 Base-Backbone interact. energy: -1.136 local terms energy: -172.831066 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -1.659 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: 172 Temperature: 1.350000 Total energy: -245.025322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.025322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.025322 (E_RNA) where: Base-Base interactions energy: -76.744 where: short stacking energy: -68.240 Base-Backbone interact. energy: -0.866 local terms energy: -167.414878 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -64.050 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: 4.926 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: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -921.177418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.177418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.177418 (E_RNA) where: Base-Base interactions energy: -602.627 where: short stacking energy: -280.050 Base-Backbone interact. energy: -1.740 local terms energy: -316.810235 where: bonds (distance) C4'-P energy: -58.755 bonds (distance) P-C4' energy: -60.627 flat angles C4'-P-C4' energy: -63.548 flat angles P-C4'-P energy: -49.692 tors. eta vs tors. theta energy: -84.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -862.586563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.586563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.586563 (E_RNA) where: Base-Base interactions energy: -564.462 where: short stacking energy: -255.099 Base-Backbone interact. energy: -2.281 local terms energy: -295.843590 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -58.177 flat angles C4'-P-C4' energy: -60.566 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -71.921 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: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -843.202997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.202997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.202997 (E_RNA) where: Base-Base interactions energy: -561.694 where: short stacking energy: -261.120 Base-Backbone interact. energy: -0.397 local terms energy: -281.112699 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -63.981 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -76.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -759.128967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.128967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.128967 (E_RNA) where: Base-Base interactions energy: -488.953 where: short stacking energy: -245.042 Base-Backbone interact. energy: 1.015 local terms energy: -271.191377 where: bonds (distance) C4'-P energy: -59.230 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -63.534 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: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -704.834055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.834055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.834055 (E_RNA) where: Base-Base interactions energy: -449.529 where: short stacking energy: -203.660 Base-Backbone interact. energy: 0.868 local terms energy: -256.173966 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -59.380 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -691.486027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.486027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.486027 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -201.208 Base-Backbone interact. energy: -2.946 local terms energy: -250.931821 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -55.659 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: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -563.068781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.068781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.068781 (E_RNA) where: Base-Base interactions energy: -322.290 where: short stacking energy: -161.846 Base-Backbone interact. energy: 1.400 local terms energy: -242.178944 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -61.175 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -45.512 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: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -407.043916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.043916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.043916 (E_RNA) where: Base-Base interactions energy: -209.092 where: short stacking energy: -118.467 Base-Backbone interact. energy: -0.202 local terms energy: -197.750056 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -6.906 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: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -270.263705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.263705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.263705 (E_RNA) where: Base-Base interactions energy: -111.217 where: short stacking energy: -63.054 Base-Backbone interact. energy: 7.949 local terms energy: -166.995626 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: 6.870 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: 173 Temperature: 1.350000 Total energy: -233.510657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.510657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.510657 (E_RNA) where: Base-Base interactions energy: -85.149 where: short stacking energy: -68.749 Base-Backbone interact. energy: 1.945 local terms energy: -150.305761 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: 3.855 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: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -910.534805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.534805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.534805 (E_RNA) where: Base-Base interactions energy: -597.427 where: short stacking energy: -271.126 Base-Backbone interact. energy: -0.849 local terms energy: -312.258694 where: bonds (distance) C4'-P energy: -62.391 bonds (distance) P-C4' energy: -61.338 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -44.901 tors. eta vs tors. theta energy: -86.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -854.017360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.017360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.017360 (E_RNA) where: Base-Base interactions energy: -558.525 where: short stacking energy: -258.808 Base-Backbone interact. energy: -0.499 local terms energy: -294.993635 where: bonds (distance) C4'-P energy: -59.908 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -49.222 tors. eta vs tors. theta energy: -62.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -786.916512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.916512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.916512 (E_RNA) where: Base-Base interactions energy: -494.612 where: short stacking energy: -238.446 Base-Backbone interact. energy: -0.748 local terms energy: -291.556777 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -56.325 flat angles C4'-P-C4' energy: -71.204 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -71.857 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: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -791.030664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.030664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.030664 (E_RNA) where: Base-Base interactions energy: -519.457 where: short stacking energy: -243.839 Base-Backbone interact. energy: -0.652 local terms energy: -270.922217 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -74.001 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: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -706.932947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.932947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.932947 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -203.017 Base-Backbone interact. energy: 0.583 local terms energy: -271.978892 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -62.412 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -58.220 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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -680.177703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.177703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.177703 (E_RNA) where: Base-Base interactions energy: -437.817 where: short stacking energy: -198.484 Base-Backbone interact. energy: -1.582 local terms energy: -240.778584 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -60.861 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -534.349653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.349653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.349653 (E_RNA) where: Base-Base interactions energy: -331.758 where: short stacking energy: -175.112 Base-Backbone interact. energy: -1.001 local terms energy: -201.590287 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -413.339850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.339850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.339850 (E_RNA) where: Base-Base interactions energy: -246.371 where: short stacking energy: -125.570 Base-Backbone interact. energy: -1.174 local terms energy: -165.795617 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -14.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -273.682943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.682943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.682943 (E_RNA) where: Base-Base interactions energy: -106.148 where: short stacking energy: -96.824 Base-Backbone interact. energy: -0.584 local terms energy: -166.950505 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -4.785 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: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -237.201019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.201019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.201019 (E_RNA) where: Base-Base interactions energy: -84.239 where: short stacking energy: -60.125 Base-Backbone interact. energy: 0.451 local terms energy: -153.412611 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: 7.015 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: 175 Temperature: 0.900000 Total energy: -915.057452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.057452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.057452 (E_RNA) where: Base-Base interactions energy: -609.010 where: short stacking energy: -271.152 Base-Backbone interact. energy: -0.676 local terms energy: -305.372165 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -56.924 flat angles C4'-P-C4' energy: -70.946 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -81.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -869.207765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.207765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.207765 (E_RNA) where: Base-Base interactions energy: -570.249 where: short stacking energy: -270.393 Base-Backbone interact. energy: -0.981 local terms energy: -297.976847 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -57.235 flat angles C4'-P-C4' energy: -70.392 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -72.348 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: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -787.084071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.084071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.084071 (E_RNA) where: Base-Base interactions energy: -503.886 where: short stacking energy: -231.628 Base-Backbone interact. energy: -0.496 local terms energy: -282.702353 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -72.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -776.759391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.759391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.759391 (E_RNA) where: Base-Base interactions energy: -501.680 where: short stacking energy: -213.630 Base-Backbone interact. energy: -0.397 local terms energy: -274.682447 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -64.614 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -61.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -688.015988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.015988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.015988 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -205.067 Base-Backbone interact. energy: -1.041 local terms energy: -261.100946 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -64.954 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -49.826 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: 175 Temperature: 1.150000 Total energy: -665.956669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.956669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.956669 (E_RNA) where: Base-Base interactions energy: -416.807 where: short stacking energy: -191.419 Base-Backbone interact. energy: 0.583 local terms energy: -249.732977 where: bonds (distance) C4'-P energy: -59.618 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -546.595974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.595974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.595974 (E_RNA) where: Base-Base interactions energy: -323.257 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.306 local terms energy: -223.032840 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -58.027 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -44.973 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: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -413.032395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.032395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.032395 (E_RNA) where: Base-Base interactions energy: -232.348 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.165 local terms energy: -180.519634 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -10.169 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: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -250.336386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.336386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.336386 (E_RNA) where: Base-Base interactions energy: -86.048 where: short stacking energy: -82.595 Base-Backbone interact. energy: -0.505 local terms energy: -163.783697 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -0.214 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: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -244.702122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.702122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.702122 (E_RNA) where: Base-Base interactions energy: -97.302 where: short stacking energy: -72.311 Base-Backbone interact. energy: 2.025 local terms energy: -149.425368 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: 13.088 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: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -928.326239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.326239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.326239 (E_RNA) where: Base-Base interactions energy: -627.871 where: short stacking energy: -275.755 Base-Backbone interact. energy: -0.478 local terms energy: -299.976776 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -48.335 tors. eta vs tors. theta energy: -78.996 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: 176 Temperature: 0.950000 Total energy: -880.145236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.145236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.145236 (E_RNA) where: Base-Base interactions energy: -584.363 where: short stacking energy: -250.476 Base-Backbone interact. energy: 2.398 local terms energy: -298.180254 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -61.388 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -72.864 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: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -804.763213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.763213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.763213 (E_RNA) where: Base-Base interactions energy: -514.078 where: short stacking energy: -247.568 Base-Backbone interact. energy: -1.225 local terms energy: -289.459801 where: bonds (distance) C4'-P energy: -59.248 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -64.682 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -78.772 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: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -799.012581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.012581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.012581 (E_RNA) where: Base-Base interactions energy: -524.692 where: short stacking energy: -250.523 Base-Backbone interact. energy: -0.280 local terms energy: -274.040190 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -43.455 tors. eta vs tors. theta energy: -67.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -704.293215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.293215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.293215 (E_RNA) where: Base-Base interactions energy: -453.392 where: short stacking energy: -195.834 Base-Backbone interact. energy: -0.749 local terms energy: -250.152440 where: bonds (distance) C4'-P energy: -63.226 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -61.256 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -50.278 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: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -685.180384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.180384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.180384 (E_RNA) where: Base-Base interactions energy: -430.376 where: short stacking energy: -215.872 Base-Backbone interact. energy: -0.007 local terms energy: -254.797583 where: bonds (distance) C4'-P energy: -58.653 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -53.522 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -56.819 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: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -532.143251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.143251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.143251 (E_RNA) where: Base-Base interactions energy: -326.226 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.727 local terms energy: -205.189986 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -440.075621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.075621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.075621 (E_RNA) where: Base-Base interactions energy: -239.784 where: short stacking energy: -130.358 Base-Backbone interact. energy: 3.209 local terms energy: -203.501221 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -22.396 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: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -275.740329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.740329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.740329 (E_RNA) where: Base-Base interactions energy: -90.874 where: short stacking energy: -65.958 Base-Backbone interact. energy: -1.379 local terms energy: -183.487223 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -59.931 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: 2.267 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: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -253.674254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.674254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.674254 (E_RNA) where: Base-Base interactions energy: -98.661 where: short stacking energy: -74.119 Base-Backbone interact. energy: -0.255 local terms energy: -154.758180 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: 9.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -926.299928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.299928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.299928 (E_RNA) where: Base-Base interactions energy: -622.663 where: short stacking energy: -284.280 Base-Backbone interact. energy: 0.011 local terms energy: -303.647613 where: bonds (distance) C4'-P energy: -60.439 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -65.087 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -83.337 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: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -869.256167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.256167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.256167 (E_RNA) where: Base-Base interactions energy: -570.775 where: short stacking energy: -252.686 Base-Backbone interact. energy: -1.939 local terms energy: -296.541904 where: bonds (distance) C4'-P energy: -59.216 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -62.275 flat angles P-C4'-P energy: -50.815 tors. eta vs tors. theta energy: -70.670 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: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -786.379552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.379552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.379552 (E_RNA) where: Base-Base interactions energy: -498.053 where: short stacking energy: -237.102 Base-Backbone interact. energy: 1.738 local terms energy: -290.064350 where: bonds (distance) C4'-P energy: -60.997 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -66.558 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -69.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -778.924327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.924327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.924327 (E_RNA) where: Base-Base interactions energy: -518.107 where: short stacking energy: -226.633 Base-Backbone interact. energy: -1.114 local terms energy: -259.703514 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -60.534 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: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -719.512342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.512342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.512342 (E_RNA) where: Base-Base interactions energy: -471.983 where: short stacking energy: -219.210 Base-Backbone interact. energy: -1.678 local terms energy: -245.851710 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -66.609 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: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -657.211079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.211079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.211079 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -200.561 Base-Backbone interact. energy: -0.572 local terms energy: -248.605723 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -56.664 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -51.275 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: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -525.537863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.537863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.537863 (E_RNA) where: Base-Base interactions energy: -308.806 where: short stacking energy: -147.446 Base-Backbone interact. energy: 0.086 local terms energy: -216.817330 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -60.044 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -24.131 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: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -410.314782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.314782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.314782 (E_RNA) where: Base-Base interactions energy: -206.894 where: short stacking energy: -120.805 Base-Backbone interact. energy: -0.986 local terms energy: -202.434716 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -62.225 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -9.464 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: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -276.639243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.639243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.639243 (E_RNA) where: Base-Base interactions energy: -121.418 where: short stacking energy: -77.505 Base-Backbone interact. energy: 3.055 local terms energy: -158.277059 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: 15.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -263.713215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.713215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.713215 (E_RNA) where: Base-Base interactions energy: -93.678 where: short stacking energy: -67.780 Base-Backbone interact. energy: 1.274 local terms energy: -171.309131 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: 2.531 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: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -922.553828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.553828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.553828 (E_RNA) where: Base-Base interactions energy: -615.335 where: short stacking energy: -288.245 Base-Backbone interact. energy: -1.208 local terms energy: -306.011156 where: bonds (distance) C4'-P energy: -58.843 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -58.987 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -85.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -879.090009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.090009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.090009 (E_RNA) where: Base-Base interactions energy: -590.068 where: short stacking energy: -257.275 Base-Backbone interact. energy: -0.942 local terms energy: -288.080035 where: bonds (distance) C4'-P energy: -63.675 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -61.605 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -65.644 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: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -789.868877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.868877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.868877 (E_RNA) where: Base-Base interactions energy: -515.631 where: short stacking energy: -249.492 Base-Backbone interact. energy: -0.937 local terms energy: -273.301293 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -62.050 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -63.238 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: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -775.419338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.419338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.419338 (E_RNA) where: Base-Base interactions energy: -506.755 where: short stacking energy: -230.457 Base-Backbone interact. energy: 0.472 local terms energy: -269.136622 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -44.065 tors. eta vs tors. theta energy: -63.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -745.597389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.597389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.597389 (E_RNA) where: Base-Base interactions energy: -490.700 where: short stacking energy: -226.508 Base-Backbone interact. energy: -4.338 local terms energy: -250.559230 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -55.153 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -58.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -647.539177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.539177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.539177 (E_RNA) where: Base-Base interactions energy: -417.764 where: short stacking energy: -181.693 Base-Backbone interact. energy: -0.910 local terms energy: -228.865011 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -571.384525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.384525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.384525 (E_RNA) where: Base-Base interactions energy: -351.389 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.415 local terms energy: -219.580621 where: bonds (distance) C4'-P energy: -55.558 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -61.594 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -27.863 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: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -428.467542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.467542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.467542 (E_RNA) where: Base-Base interactions energy: -234.415 where: short stacking energy: -120.906 Base-Backbone interact. energy: -0.132 local terms energy: -193.920492 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -13.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -255.987766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.987766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.987766 (E_RNA) where: Base-Base interactions energy: -104.237 where: short stacking energy: -83.843 Base-Backbone interact. energy: 3.929 local terms energy: -155.680022 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -54.134 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: 6.580 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: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -258.737987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.737987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.737987 (E_RNA) where: Base-Base interactions energy: -105.393 where: short stacking energy: -63.735 Base-Backbone interact. energy: -1.974 local terms energy: -151.371134 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: 11.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -916.452300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.452300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.452300 (E_RNA) where: Base-Base interactions energy: -599.464 where: short stacking energy: -281.590 Base-Backbone interact. energy: -0.480 local terms energy: -316.507852 where: bonds (distance) C4'-P energy: -55.287 bonds (distance) P-C4' energy: -62.965 flat angles C4'-P-C4' energy: -68.992 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -88.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -893.218142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.218142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.218142 (E_RNA) where: Base-Base interactions energy: -592.690 where: short stacking energy: -271.713 Base-Backbone interact. energy: -1.649 local terms energy: -298.879682 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -54.952 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -50.811 tors. eta vs tors. theta energy: -80.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -839.533864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.533864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.533864 (E_RNA) where: Base-Base interactions energy: -551.671 where: short stacking energy: -267.416 Base-Backbone interact. energy: -1.729 local terms energy: -286.134464 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -77.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -780.989771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.989771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.989771 (E_RNA) where: Base-Base interactions energy: -513.604 where: short stacking energy: -225.822 Base-Backbone interact. energy: 4.617 local terms energy: -272.003201 where: bonds (distance) C4'-P energy: -55.171 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -59.123 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: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -764.679621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.679621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.679621 (E_RNA) where: Base-Base interactions energy: -508.735 where: short stacking energy: -233.637 Base-Backbone interact. energy: -0.835 local terms energy: -255.109379 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -59.995 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -56.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -643.969573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.969573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.969573 (E_RNA) where: Base-Base interactions energy: -396.489 where: short stacking energy: -187.321 Base-Backbone interact. energy: -0.510 local terms energy: -246.970135 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -577.938050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.938050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.938050 (E_RNA) where: Base-Base interactions energy: -380.537 where: short stacking energy: -158.934 Base-Backbone interact. energy: -1.220 local terms energy: -196.180726 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -454.628552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.628552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.628552 (E_RNA) where: Base-Base interactions energy: -258.695 where: short stacking energy: -133.469 Base-Backbone interact. energy: 0.295 local terms energy: -196.228406 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -251.019227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.019227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.019227 (E_RNA) where: Base-Base interactions energy: -81.986 where: short stacking energy: -82.386 Base-Backbone interact. energy: 3.821 local terms energy: -172.854017 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -2.866 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: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -241.346529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.346529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.346529 (E_RNA) where: Base-Base interactions energy: -91.157 where: short stacking energy: -54.518 Base-Backbone interact. energy: -0.182 local terms energy: -150.008417 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: 13.469 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: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -944.915862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.915862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.915862 (E_RNA) where: Base-Base interactions energy: -621.078 where: short stacking energy: -279.397 Base-Backbone interact. energy: -1.114 local terms energy: -322.723245 where: bonds (distance) C4'-P energy: -62.515 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -67.547 flat angles P-C4'-P energy: -50.305 tors. eta vs tors. theta energy: -83.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -878.106902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.106902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.106902 (E_RNA) where: Base-Base interactions energy: -578.318 where: short stacking energy: -266.878 Base-Backbone interact. energy: -1.532 local terms energy: -298.256809 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -71.863 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -79.990 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: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -851.877227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.877227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.877227 (E_RNA) where: Base-Base interactions energy: -559.788 where: short stacking energy: -275.562 Base-Backbone interact. energy: 0.048 local terms energy: -292.137061 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -59.105 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -80.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -799.684552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.684552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.684552 (E_RNA) where: Base-Base interactions energy: -508.728 where: short stacking energy: -252.573 Base-Backbone interact. energy: -1.247 local terms energy: -289.709278 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -68.056 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -79.178 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -748.467194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.467194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.467194 (E_RNA) where: Base-Base interactions energy: -496.019 where: short stacking energy: -244.921 Base-Backbone interact. energy: -0.314 local terms energy: -252.134413 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -65.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -646.567041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.567041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.567041 (E_RNA) where: Base-Base interactions energy: -407.180 where: short stacking energy: -193.407 Base-Backbone interact. energy: 0.599 local terms energy: -239.986702 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -55.811 flat angles C4'-P-C4' energy: -60.858 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -520.614664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.614664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.614664 (E_RNA) where: Base-Base interactions energy: -299.254 where: short stacking energy: -153.917 Base-Backbone interact. energy: -0.484 local terms energy: -220.876458 where: bonds (distance) C4'-P energy: -54.355 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -456.562241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.562241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.562241 (E_RNA) where: Base-Base interactions energy: -255.374 where: short stacking energy: -134.329 Base-Backbone interact. energy: -0.844 local terms energy: -200.344233 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -18.989 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: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -261.188286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.188286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.188286 (E_RNA) where: Base-Base interactions energy: -100.291 where: short stacking energy: -72.635 Base-Backbone interact. energy: -0.607 local terms energy: -160.290350 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: 4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -260.437630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.437630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.437630 (E_RNA) where: Base-Base interactions energy: -103.042 where: short stacking energy: -91.856 Base-Backbone interact. energy: 0.109 local terms energy: -157.504100 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: 1.993 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: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -944.268548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.268548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.268548 (E_RNA) where: Base-Base interactions energy: -629.674 where: short stacking energy: -307.740 Base-Backbone interact. energy: -1.080 local terms energy: -313.514719 where: bonds (distance) C4'-P energy: -62.411 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -65.958 flat angles P-C4'-P energy: -49.383 tors. eta vs tors. theta energy: -86.912 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: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -889.787431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.787431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.787431 (E_RNA) where: Base-Base interactions energy: -579.950 where: short stacking energy: -273.965 Base-Backbone interact. energy: -0.790 local terms energy: -309.047149 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -63.928 flat angles C4'-P-C4' energy: -69.959 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -80.337 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: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -826.822964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.822964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.822964 (E_RNA) where: Base-Base interactions energy: -538.422 where: short stacking energy: -229.666 Base-Backbone interact. energy: 0.654 local terms energy: -289.055610 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -62.879 flat angles C4'-P-C4' energy: -59.123 flat angles P-C4'-P energy: -47.272 tors. eta vs tors. theta energy: -63.990 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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -791.070869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.070869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.070869 (E_RNA) where: Base-Base interactions energy: -492.599 where: short stacking energy: -219.115 Base-Backbone interact. energy: 0.729 local terms energy: -299.200915 where: bonds (distance) C4'-P energy: -57.154 bonds (distance) P-C4' energy: -63.287 flat angles C4'-P-C4' energy: -68.914 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -74.322 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: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -718.192285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.192285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.192285 (E_RNA) where: Base-Base interactions energy: -465.700 where: short stacking energy: -219.777 Base-Backbone interact. energy: -1.895 local terms energy: -250.597385 where: bonds (distance) C4'-P energy: -58.201 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -51.781 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: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -662.336070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.336070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.336070 (E_RNA) where: Base-Base interactions energy: -406.536 where: short stacking energy: -182.287 Base-Backbone interact. energy: -1.000 local terms energy: -254.800018 where: bonds (distance) C4'-P energy: -59.758 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -51.229 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: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -491.537375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.537375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.537375 (E_RNA) where: Base-Base interactions energy: -277.841 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.322 local terms energy: -213.374909 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -36.856 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: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -463.985749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.985749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.985749 (E_RNA) where: Base-Base interactions energy: -247.748 where: short stacking energy: -141.224 Base-Backbone interact. energy: -0.395 local terms energy: -215.842859 where: bonds (distance) C4'-P energy: -61.581 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -27.703 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: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -266.171876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.171876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.171876 (E_RNA) where: Base-Base interactions energy: -106.341 where: short stacking energy: -98.290 Base-Backbone interact. energy: 1.751 local terms energy: -161.582594 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: 0.810 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: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -246.594941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.594941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.594941 (E_RNA) where: Base-Base interactions energy: -102.302 where: short stacking energy: -74.845 Base-Backbone interact. energy: -0.452 local terms energy: -143.840987 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: 3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -877.007587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.007587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.007587 (E_RNA) where: Base-Base interactions energy: -575.420 where: short stacking energy: -273.199 Base-Backbone interact. energy: -0.849 local terms energy: -300.738245 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -64.322 flat angles C4'-P-C4' energy: -70.148 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -73.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -929.482811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.482811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.482811 (E_RNA) where: Base-Base interactions energy: -629.980 where: short stacking energy: -296.988 Base-Backbone interact. energy: -0.702 local terms energy: -298.800737 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -69.218 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -86.010 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -835.534077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.534077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.534077 (E_RNA) where: Base-Base interactions energy: -548.078 where: short stacking energy: -251.873 Base-Backbone interact. energy: -0.979 local terms energy: -286.477198 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -84.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -802.773798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.773798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.773798 (E_RNA) where: Base-Base interactions energy: -515.047 where: short stacking energy: -237.235 Base-Backbone interact. energy: -0.655 local terms energy: -287.071069 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -61.117 flat angles C4'-P-C4' energy: -67.125 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -66.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -719.283318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.283318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.283318 (E_RNA) where: Base-Base interactions energy: -455.995 where: short stacking energy: -215.032 Base-Backbone interact. energy: -1.398 local terms energy: -261.890255 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -65.187 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: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -645.078234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.078234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.078234 (E_RNA) where: Base-Base interactions energy: -395.800 where: short stacking energy: -175.412 Base-Backbone interact. energy: -0.486 local terms energy: -248.791719 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -66.696 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -44.728 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: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -467.966291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.966291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.966291 (E_RNA) where: Base-Base interactions energy: -269.738 where: short stacking energy: -151.890 Base-Backbone interact. energy: -1.826 local terms energy: -196.402783 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -29.657 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: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -470.829096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.829096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.829096 (E_RNA) where: Base-Base interactions energy: -268.806 where: short stacking energy: -142.051 Base-Backbone interact. energy: -1.406 local terms energy: -200.617063 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -32.465 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: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -289.590221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.590221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.590221 (E_RNA) where: Base-Base interactions energy: -125.851 where: short stacking energy: -84.998 Base-Backbone interact. energy: -0.399 local terms energy: -163.340314 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: 7.417 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: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -279.743351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.743351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.743351 (E_RNA) where: Base-Base interactions energy: -108.605 where: short stacking energy: -76.862 Base-Backbone interact. energy: 0.611 local terms energy: -171.749774 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -3.359 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: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -887.886041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.886041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.886041 (E_RNA) where: Base-Base interactions energy: -585.593 where: short stacking energy: -279.808 Base-Backbone interact. energy: 0.197 local terms energy: -302.490056 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -86.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -910.725475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.725475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.725475 (E_RNA) where: Base-Base interactions energy: -600.500 where: short stacking energy: -262.882 Base-Backbone interact. energy: -0.264 local terms energy: -309.961154 where: bonds (distance) C4'-P energy: -58.716 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -64.277 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -86.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -852.770980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.770980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.770980 (E_RNA) where: Base-Base interactions energy: -543.833 where: short stacking energy: -258.486 Base-Backbone interact. energy: -0.857 local terms energy: -308.080969 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -59.297 flat angles C4'-P-C4' energy: -62.201 flat angles P-C4'-P energy: -48.075 tors. eta vs tors. theta energy: -80.223 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: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -789.136451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.136451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.136451 (E_RNA) where: Base-Base interactions energy: -527.490 where: short stacking energy: -243.595 Base-Backbone interact. energy: 0.142 local terms energy: -261.788519 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -60.820 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: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -747.372221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.372221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.372221 (E_RNA) where: Base-Base interactions energy: -487.120 where: short stacking energy: -229.640 Base-Backbone interact. energy: -1.366 local terms energy: -258.886468 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -60.272 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -70.751 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -617.377213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.377213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.377213 (E_RNA) where: Base-Base interactions energy: -390.836 where: short stacking energy: -179.220 Base-Backbone interact. energy: -0.739 local terms energy: -225.801704 where: bonds (distance) C4'-P energy: -57.021 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -39.662 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: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -464.050725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.050725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.050725 (E_RNA) where: Base-Base interactions energy: -265.671 where: short stacking energy: -153.590 Base-Backbone interact. energy: -1.506 local terms energy: -196.873348 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -62.336 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -462.017917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.017917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.017917 (E_RNA) where: Base-Base interactions energy: -260.404 where: short stacking energy: -126.480 Base-Backbone interact. energy: 0.218 local terms energy: -201.831731 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -14.274 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: 183 Temperature: 1.300000 Total energy: -312.646058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.646058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.646058 (E_RNA) where: Base-Base interactions energy: -134.445 where: short stacking energy: -77.981 Base-Backbone interact. energy: 1.026 local terms energy: -179.227428 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: 3.791 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: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -245.838454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.838454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.838454 (E_RNA) where: Base-Base interactions energy: -75.501 where: short stacking energy: -70.752 Base-Backbone interact. energy: 3.088 local terms energy: -173.425867 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -61.936 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -944.410287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.410287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.410287 (E_RNA) where: Base-Base interactions energy: -631.129 where: short stacking energy: -282.871 Base-Backbone interact. energy: 0.680 local terms energy: -313.961235 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -60.450 flat angles C4'-P-C4' energy: -69.665 flat angles P-C4'-P energy: -42.249 tors. eta vs tors. theta energy: -92.056 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: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -911.703638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.703638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.703638 (E_RNA) where: Base-Base interactions energy: -603.421 where: short stacking energy: -302.854 Base-Backbone interact. energy: -3.835 local terms energy: -304.447871 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -64.192 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -87.739 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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -880.515712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.515712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.515712 (E_RNA) where: Base-Base interactions energy: -601.479 where: short stacking energy: -277.707 Base-Backbone interact. energy: -0.695 local terms energy: -278.342404 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -79.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -788.848825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.848825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.848825 (E_RNA) where: Base-Base interactions energy: -508.769 where: short stacking energy: -231.472 Base-Backbone interact. energy: -0.841 local terms energy: -279.238988 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -68.983 flat angles C4'-P-C4' energy: -59.755 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -63.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -719.740789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.740789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.740789 (E_RNA) where: Base-Base interactions energy: -466.033 where: short stacking energy: -225.743 Base-Backbone interact. energy: -0.641 local terms energy: -253.066959 where: bonds (distance) C4'-P energy: -57.431 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -44.846 tors. eta vs tors. theta energy: -54.632 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: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -681.926314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.926314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.926314 (E_RNA) where: Base-Base interactions energy: -426.560 where: short stacking energy: -192.694 Base-Backbone interact. energy: -1.019 local terms energy: -254.347695 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -47.948 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: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -481.344640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.344640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.344640 (E_RNA) where: Base-Base interactions energy: -269.623 where: short stacking energy: -138.391 Base-Backbone interact. energy: -0.354 local terms energy: -211.367558 where: bonds (distance) C4'-P energy: -60.377 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -23.351 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: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -449.804848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.804848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.804848 (E_RNA) where: Base-Base interactions energy: -240.196 where: short stacking energy: -123.608 Base-Backbone interact. energy: -0.484 local terms energy: -209.124903 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -64.134 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -353.335874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.335874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.335874 (E_RNA) where: Base-Base interactions energy: -180.637 where: short stacking energy: -98.706 Base-Backbone interact. energy: 4.784 local terms energy: -177.482759 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -32.106 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: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -247.527272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.527272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.527272 (E_RNA) where: Base-Base interactions energy: -87.398 where: short stacking energy: -71.894 Base-Backbone interact. energy: -0.843 local terms energy: -159.286496 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: 13.212 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: 185 Temperature: 0.900000 Total energy: -949.987676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.987676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.987676 (E_RNA) where: Base-Base interactions energy: -636.799 where: short stacking energy: -294.322 Base-Backbone interact. energy: -0.625 local terms energy: -312.563432 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -54.149 flat angles C4'-P-C4' energy: -75.253 flat angles P-C4'-P energy: -46.642 tors. eta vs tors. theta energy: -88.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -904.137608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.137608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.137608 (E_RNA) where: Base-Base interactions energy: -599.769 where: short stacking energy: -283.398 Base-Backbone interact. energy: 0.154 local terms energy: -304.522435 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -59.676 flat angles C4'-P-C4' energy: -64.485 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -86.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -872.059516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.059516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.059516 (E_RNA) where: Base-Base interactions energy: -583.946 where: short stacking energy: -285.007 Base-Backbone interact. energy: 1.027 local terms energy: -289.140363 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -56.900 flat angles C4'-P-C4' energy: -64.943 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -76.395 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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -738.837760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.837760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.837760 (E_RNA) where: Base-Base interactions energy: -471.381 where: short stacking energy: -190.865 Base-Backbone interact. energy: -1.104 local terms energy: -266.352326 where: bonds (distance) C4'-P energy: -57.862 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -55.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -762.198695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.198695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.198695 (E_RNA) where: Base-Base interactions energy: -484.931 where: short stacking energy: -226.147 Base-Backbone interact. energy: -0.997 local terms energy: -276.271016 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -64.329 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -60.388 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: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -653.023725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.023725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.023725 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -175.020 Base-Backbone interact. energy: -1.466 local terms energy: -248.194573 where: bonds (distance) C4'-P energy: -54.970 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -53.418 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: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -494.640769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.640769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.640769 (E_RNA) where: Base-Base interactions energy: -294.298 where: short stacking energy: -155.428 Base-Backbone interact. energy: 0.159 local terms energy: -200.501633 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -29.039 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: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -446.626149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.626149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.626149 (E_RNA) where: Base-Base interactions energy: -263.672 where: short stacking energy: -145.605 Base-Backbone interact. energy: 0.205 local terms energy: -183.159559 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -21.414 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: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -327.012318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.012318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.012318 (E_RNA) where: Base-Base interactions energy: -156.802 where: short stacking energy: -83.365 Base-Backbone interact. energy: -1.179 local terms energy: -169.031611 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: 7.483 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: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -248.065310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.065310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.065310 (E_RNA) where: Base-Base interactions energy: -102.101 where: short stacking energy: -63.895 Base-Backbone interact. energy: 1.573 local terms energy: -147.537316 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: 6.685 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: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -959.891513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.891513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.891513 (E_RNA) where: Base-Base interactions energy: -632.739 where: short stacking energy: -280.099 Base-Backbone interact. energy: 0.200 local terms energy: -327.352897 where: bonds (distance) C4'-P energy: -65.466 bonds (distance) P-C4' energy: -64.791 flat angles C4'-P-C4' energy: -71.198 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -81.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -923.522401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.522401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.522401 (E_RNA) where: Base-Base interactions energy: -607.345 where: short stacking energy: -291.277 Base-Backbone interact. energy: 1.483 local terms energy: -317.660504 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -54.713 flat angles C4'-P-C4' energy: -67.417 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -87.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -894.067057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.067057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.067057 (E_RNA) where: Base-Base interactions energy: -587.820 where: short stacking energy: -283.957 Base-Backbone interact. energy: -0.989 local terms energy: -305.258102 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -60.909 flat angles C4'-P-C4' energy: -69.043 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -82.631 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: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -769.148116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.148116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.148116 (E_RNA) where: Base-Base interactions energy: -501.574 where: short stacking energy: -226.076 Base-Backbone interact. energy: 0.161 local terms energy: -267.735182 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -59.362 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -62.258 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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -785.896390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.896390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.896390 (E_RNA) where: Base-Base interactions energy: -526.040 where: short stacking energy: -239.567 Base-Backbone interact. energy: -1.625 local terms energy: -258.231620 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -67.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -635.026875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.026875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.026875 (E_RNA) where: Base-Base interactions energy: -397.459 where: short stacking energy: -202.203 Base-Backbone interact. energy: -0.422 local terms energy: -237.145606 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -59.023 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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -470.472594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.472594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.472594 (E_RNA) where: Base-Base interactions energy: -256.023 where: short stacking energy: -138.629 Base-Backbone interact. energy: 1.370 local terms energy: -215.819034 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -36.057 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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -489.422976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.422976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.422976 (E_RNA) where: Base-Base interactions energy: -298.164 where: short stacking energy: -148.205 Base-Backbone interact. energy: 1.204 local terms energy: -192.463203 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -319.365945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.365945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.365945 (E_RNA) where: Base-Base interactions energy: -156.646 where: short stacking energy: -93.883 Base-Backbone interact. energy: -0.101 local terms energy: -162.618655 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -274.124730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.124730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.124730 (E_RNA) where: Base-Base interactions energy: -123.678 where: short stacking energy: -74.013 Base-Backbone interact. energy: -0.974 local terms energy: -149.472593 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: 10.972 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: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -944.292753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.292753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.292753 (E_RNA) where: Base-Base interactions energy: -639.888 where: short stacking energy: -283.099 Base-Backbone interact. energy: -1.341 local terms energy: -303.064043 where: bonds (distance) C4'-P energy: -57.173 bonds (distance) P-C4' energy: -61.768 flat angles C4'-P-C4' energy: -64.604 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -86.254 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: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -924.463548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.463548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.463548 (E_RNA) where: Base-Base interactions energy: -607.210 where: short stacking energy: -305.139 Base-Backbone interact. energy: 0.777 local terms energy: -318.030088 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -61.391 flat angles C4'-P-C4' energy: -69.004 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -90.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -887.197446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.197446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.197446 (E_RNA) where: Base-Base interactions energy: -598.301 where: short stacking energy: -292.634 Base-Backbone interact. energy: -0.787 local terms energy: -288.108613 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -89.737 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: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -784.867739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.867739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.867739 (E_RNA) where: Base-Base interactions energy: -513.644 where: short stacking energy: -267.494 Base-Backbone interact. energy: -2.001 local terms energy: -269.222206 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -64.999 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -70.514 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: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -747.421082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.421082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.421082 (E_RNA) where: Base-Base interactions energy: -482.344 where: short stacking energy: -232.451 Base-Backbone interact. energy: -0.821 local terms energy: -264.255753 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -58.674 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -63.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -666.314061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.314061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.314061 (E_RNA) where: Base-Base interactions energy: -430.167 where: short stacking energy: -197.329 Base-Backbone interact. energy: -0.629 local terms energy: -235.518208 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -60.049 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -49.395 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: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -447.025839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.025839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.025839 (E_RNA) where: Base-Base interactions energy: -232.699 where: short stacking energy: -136.685 Base-Backbone interact. energy: -0.521 local terms energy: -213.805975 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -33.224 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: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -458.347565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.347565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.347565 (E_RNA) where: Base-Base interactions energy: -260.508 where: short stacking energy: -123.248 Base-Backbone interact. energy: -1.424 local terms energy: -196.414978 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -51.621 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -270.239553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.239553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.239553 (E_RNA) where: Base-Base interactions energy: -92.162 where: short stacking energy: -75.477 Base-Backbone interact. energy: 0.435 local terms energy: -178.513235 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: 0.066 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: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -234.975565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.975565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.975565 (E_RNA) where: Base-Base interactions energy: -91.708 where: short stacking energy: -68.226 Base-Backbone interact. energy: 0.365 local terms energy: -143.632297 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: 6.280 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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -936.801846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.801846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.801846 (E_RNA) where: Base-Base interactions energy: -623.666 where: short stacking energy: -280.773 Base-Backbone interact. energy: -0.488 local terms energy: -312.648109 where: bonds (distance) C4'-P energy: -53.772 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -66.085 flat angles P-C4'-P energy: -44.171 tors. eta vs tors. theta energy: -91.102 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -922.549578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.549578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.549578 (E_RNA) where: Base-Base interactions energy: -621.021 where: short stacking energy: -287.161 Base-Backbone interact. energy: -0.330 local terms energy: -301.199007 where: bonds (distance) C4'-P energy: -56.400 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -64.946 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -82.157 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: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -874.056057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.056057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.056057 (E_RNA) where: Base-Base interactions energy: -576.444 where: short stacking energy: -277.150 Base-Backbone interact. energy: -0.020 local terms energy: -297.592160 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -66.674 flat angles P-C4'-P energy: -48.604 tors. eta vs tors. theta energy: -78.356 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: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -826.135829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.135829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.135829 (E_RNA) where: Base-Base interactions energy: -560.281 where: short stacking energy: -247.631 Base-Backbone interact. energy: 0.065 local terms energy: -265.920076 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -57.288 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -64.545 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: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -726.965433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.965433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.965433 (E_RNA) where: Base-Base interactions energy: -480.238 where: short stacking energy: -220.932 Base-Backbone interact. energy: -1.047 local terms energy: -245.680089 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -54.994 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: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -628.738051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.738051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.738051 (E_RNA) where: Base-Base interactions energy: -401.976 where: short stacking energy: -188.464 Base-Backbone interact. energy: -1.978 local terms energy: -224.783299 where: bonds (distance) C4'-P energy: -58.643 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -39.210 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: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -493.362340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.362340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.362340 (E_RNA) where: Base-Base interactions energy: -261.225 where: short stacking energy: -140.051 Base-Backbone interact. energy: -0.962 local terms energy: -231.176091 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -442.857266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.857266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.857266 (E_RNA) where: Base-Base interactions energy: -227.174 where: short stacking energy: -122.174 Base-Backbone interact. energy: -0.352 local terms energy: -215.331324 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -24.917 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: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -260.902906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.902906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.902906 (E_RNA) where: Base-Base interactions energy: -94.654 where: short stacking energy: -81.812 Base-Backbone interact. energy: 3.607 local terms energy: -169.856117 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -226.925571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.925571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.925571 (E_RNA) where: Base-Base interactions energy: -95.326 where: short stacking energy: -82.704 Base-Backbone interact. energy: -0.555 local terms energy: -131.044794 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -57.309 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: 5.621 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: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -936.266336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.266336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.266336 (E_RNA) where: Base-Base interactions energy: -623.880 where: short stacking energy: -280.830 Base-Backbone interact. energy: 0.194 local terms energy: -312.579700 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -71.457 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -84.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -894.011720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.011720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.011720 (E_RNA) where: Base-Base interactions energy: -587.886 where: short stacking energy: -241.394 Base-Backbone interact. energy: -2.102 local terms energy: -304.023908 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -66.210 flat angles C4'-P-C4' energy: -67.028 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -70.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -884.927509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.927509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.927509 (E_RNA) where: Base-Base interactions energy: -584.796 where: short stacking energy: -270.618 Base-Backbone interact. energy: -0.984 local terms energy: -299.147575 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -71.773 flat angles P-C4'-P energy: -43.510 tors. eta vs tors. theta energy: -80.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -828.493151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.493151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.493151 (E_RNA) where: Base-Base interactions energy: -547.334 where: short stacking energy: -249.261 Base-Backbone interact. energy: -1.900 local terms energy: -279.259488 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -64.788 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -69.500 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: 189 Temperature: 1.100000 Total energy: -721.150265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.150265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.150265 (E_RNA) where: Base-Base interactions energy: -461.108 where: short stacking energy: -211.493 Base-Backbone interact. energy: -0.510 local terms energy: -259.532381 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -56.272 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: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -613.557110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.557110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.557110 (E_RNA) where: Base-Base interactions energy: -384.010 where: short stacking energy: -189.190 Base-Backbone interact. energy: -0.477 local terms energy: -229.070793 where: bonds (distance) C4'-P energy: -54.114 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -61.811 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -43.646 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: 189 Temperature: 1.200000 Total energy: -485.556724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.556724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.556724 (E_RNA) where: Base-Base interactions energy: -271.572 where: short stacking energy: -140.205 Base-Backbone interact. energy: 0.671 local terms energy: -214.655545 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -33.933 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: 189 Temperature: 1.250000 Total energy: -425.403965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.403965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.403965 (E_RNA) where: Base-Base interactions energy: -236.094 where: short stacking energy: -120.477 Base-Backbone interact. energy: -1.574 local terms energy: -187.735579 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -13.376 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: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -265.427826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.427826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.427826 (E_RNA) where: Base-Base interactions energy: -109.353 where: short stacking energy: -82.764 Base-Backbone interact. energy: 0.793 local terms energy: -156.867756 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: 1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -244.930352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.930352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.930352 (E_RNA) where: Base-Base interactions energy: -77.270 where: short stacking energy: -71.806 Base-Backbone interact. energy: 2.280 local terms energy: -169.940461 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -6.072 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: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -921.848164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.848164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.848164 (E_RNA) where: Base-Base interactions energy: -617.948 where: short stacking energy: -285.654 Base-Backbone interact. energy: 0.841 local terms energy: -304.741700 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -59.352 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -43.666 tors. eta vs tors. theta energy: -87.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -890.212759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.212759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.212759 (E_RNA) where: Base-Base interactions energy: -589.684 where: short stacking energy: -266.672 Base-Backbone interact. energy: 1.140 local terms energy: -301.668858 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -62.749 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -75.870 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: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -870.148330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.148330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.148330 (E_RNA) where: Base-Base interactions energy: -555.415 where: short stacking energy: -256.892 Base-Backbone interact. energy: -0.715 local terms energy: -314.017936 where: bonds (distance) C4'-P energy: -60.693 bonds (distance) P-C4' energy: -62.365 flat angles C4'-P-C4' energy: -69.421 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -83.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -831.991133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.991133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.991133 (E_RNA) where: Base-Base interactions energy: -563.478 where: short stacking energy: -235.942 Base-Backbone interact. energy: -1.289 local terms energy: -267.224796 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -63.320 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -60.758 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: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -725.583216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.583216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.583216 (E_RNA) where: Base-Base interactions energy: -468.427 where: short stacking energy: -219.059 Base-Backbone interact. energy: -1.084 local terms energy: -256.072166 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -63.361 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: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -657.903782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.903782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.903782 (E_RNA) where: Base-Base interactions energy: -417.418 where: short stacking energy: -200.874 Base-Backbone interact. energy: -0.371 local terms energy: -240.115055 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -54.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -508.471824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.471824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.471824 (E_RNA) where: Base-Base interactions energy: -302.820 where: short stacking energy: -166.306 Base-Backbone interact. energy: 0.417 local terms energy: -206.069595 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -33.160 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: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -456.839853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.839853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.839853 (E_RNA) where: Base-Base interactions energy: -257.527 where: short stacking energy: -130.915 Base-Backbone interact. energy: -0.369 local terms energy: -198.944141 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -24.063 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: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -271.498987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.498987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.498987 (E_RNA) where: Base-Base interactions energy: -120.412 where: short stacking energy: -91.813 Base-Backbone interact. energy: -1.732 local terms energy: -149.354874 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -25.274 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: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -271.740077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.740077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.740077 (E_RNA) where: Base-Base interactions energy: -117.570 where: short stacking energy: -112.610 Base-Backbone interact. energy: 0.714 local terms energy: -154.883955 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -4.149 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: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -930.435374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.435374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.435374 (E_RNA) where: Base-Base interactions energy: -617.764 where: short stacking energy: -288.401 Base-Backbone interact. energy: -0.511 local terms energy: -312.160138 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -89.299 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: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -901.792152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.792152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.792152 (E_RNA) where: Base-Base interactions energy: -603.340 where: short stacking energy: -276.966 Base-Backbone interact. energy: -0.255 local terms energy: -298.197278 where: bonds (distance) C4'-P energy: -58.038 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -65.876 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -83.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -888.460643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.460643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.460643 (E_RNA) where: Base-Base interactions energy: -603.990 where: short stacking energy: -287.732 Base-Backbone interact. energy: -0.699 local terms energy: -283.770927 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -85.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -827.067832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.067832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.067832 (E_RNA) where: Base-Base interactions energy: -546.479 where: short stacking energy: -254.827 Base-Backbone interact. energy: -2.143 local terms energy: -278.445718 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -71.364 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: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -692.340262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.340262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.340262 (E_RNA) where: Base-Base interactions energy: -446.153 where: short stacking energy: -199.764 Base-Backbone interact. energy: -0.970 local terms energy: -245.216699 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -59.283 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: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -655.351471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.351471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.351471 (E_RNA) where: Base-Base interactions energy: -422.986 where: short stacking energy: -209.164 Base-Backbone interact. energy: 1.217 local terms energy: -233.582241 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -64.184 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -47.971 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: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -482.909239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.909239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.909239 (E_RNA) where: Base-Base interactions energy: -281.734 where: short stacking energy: -134.165 Base-Backbone interact. energy: -0.268 local terms energy: -200.907740 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -26.061 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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -436.772572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.772572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.772572 (E_RNA) where: Base-Base interactions energy: -249.713 where: short stacking energy: -105.266 Base-Backbone interact. energy: -1.150 local terms energy: -185.909850 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -9.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -253.345674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.345674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.345674 (E_RNA) where: Base-Base interactions energy: -86.292 where: short stacking energy: -72.201 Base-Backbone interact. energy: 0.039 local terms energy: -167.092293 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: 8.481 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: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -273.447513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.447513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.447513 (E_RNA) where: Base-Base interactions energy: -104.333 where: short stacking energy: -82.022 Base-Backbone interact. energy: -0.193 local terms energy: -168.920864 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: 3.311 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: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -943.556039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.556039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.556039 (E_RNA) where: Base-Base interactions energy: -623.312 where: short stacking energy: -278.941 Base-Backbone interact. energy: -1.421 local terms energy: -318.823203 where: bonds (distance) C4'-P energy: -55.812 bonds (distance) P-C4' energy: -67.095 flat angles C4'-P-C4' energy: -68.332 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -83.115 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: 192 Temperature: 0.950000 Total energy: -896.674449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.674449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.674449 (E_RNA) where: Base-Base interactions energy: -598.923 where: short stacking energy: -263.053 Base-Backbone interact. energy: -2.429 local terms energy: -295.321800 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -74.757 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -893.560814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.560814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.560814 (E_RNA) where: Base-Base interactions energy: -604.706 where: short stacking energy: -293.153 Base-Backbone interact. energy: -0.680 local terms energy: -288.174811 where: bonds (distance) C4'-P energy: -58.997 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -82.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -841.248017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.248017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.248017 (E_RNA) where: Base-Base interactions energy: -553.186 where: short stacking energy: -273.441 Base-Backbone interact. energy: -0.212 local terms energy: -287.849544 where: bonds (distance) C4'-P energy: -61.508 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -76.560 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: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -690.506273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.506273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.506273 (E_RNA) where: Base-Base interactions energy: -433.335 where: short stacking energy: -206.833 Base-Backbone interact. energy: -1.040 local terms energy: -256.130906 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -44.334 tors. eta vs tors. theta energy: -52.053 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: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -672.833730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.833730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.833730 (E_RNA) where: Base-Base interactions energy: -443.453 where: short stacking energy: -207.828 Base-Backbone interact. energy: 0.641 local terms energy: -230.022264 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -53.196 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: 192 Temperature: 1.200000 Total energy: -485.725051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.725051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.725051 (E_RNA) where: Base-Base interactions energy: -263.403 where: short stacking energy: -123.269 Base-Backbone interact. energy: 1.090 local terms energy: -223.412277 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -23.254 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: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -428.109169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.109169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.109169 (E_RNA) where: Base-Base interactions energy: -240.678 where: short stacking energy: -108.122 Base-Backbone interact. energy: 3.133 local terms energy: -190.563262 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -260.046059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.046059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.046059 (E_RNA) where: Base-Base interactions energy: -91.165 where: short stacking energy: -69.630 Base-Backbone interact. energy: 0.670 local terms energy: -169.551326 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -0.040 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: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -236.412034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.412034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.412034 (E_RNA) where: Base-Base interactions energy: -75.507 where: short stacking energy: -56.057 Base-Backbone interact. energy: -1.226 local terms energy: -159.679024 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: 8.026 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: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -957.099265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.099265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.099265 (E_RNA) where: Base-Base interactions energy: -654.758 where: short stacking energy: -302.809 Base-Backbone interact. energy: 0.556 local terms energy: -302.897079 where: bonds (distance) C4'-P energy: -57.513 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -45.105 tors. eta vs tors. theta energy: -88.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -909.280461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.280461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.280461 (E_RNA) where: Base-Base interactions energy: -621.628 where: short stacking energy: -276.216 Base-Backbone interact. energy: -1.479 local terms energy: -286.173126 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -53.011 flat angles C4'-P-C4' energy: -62.879 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -81.224 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: 193 Temperature: 1.000000 Total energy: -864.274170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.274170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.274170 (E_RNA) where: Base-Base interactions energy: -577.251 where: short stacking energy: -272.952 Base-Backbone interact. energy: -0.429 local terms energy: -286.594410 where: bonds (distance) C4'-P energy: -55.752 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -63.607 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -82.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -820.267642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.267642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.267642 (E_RNA) where: Base-Base interactions energy: -543.109 where: short stacking energy: -241.286 Base-Backbone interact. energy: 1.704 local terms energy: -278.863096 where: bonds (distance) C4'-P energy: -53.876 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: -74.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -726.875687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.875687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.875687 (E_RNA) where: Base-Base interactions energy: -480.951 where: short stacking energy: -216.806 Base-Backbone interact. energy: 4.203 local terms energy: -250.128068 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -54.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -683.455904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.455904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.455904 (E_RNA) where: Base-Base interactions energy: -451.596 where: short stacking energy: -192.587 Base-Backbone interact. energy: -0.575 local terms energy: -231.285373 where: bonds (distance) C4'-P energy: -56.618 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -513.206176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.206176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.206176 (E_RNA) where: Base-Base interactions energy: -295.179 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.185 local terms energy: -217.842302 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -44.392 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: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -445.342435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.342435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.342435 (E_RNA) where: Base-Base interactions energy: -233.730 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.190 local terms energy: -211.422392 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -22.090 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: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -251.935340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.935340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.935340 (E_RNA) where: Base-Base interactions energy: -95.892 where: short stacking energy: -69.540 Base-Backbone interact. energy: -2.427 local terms energy: -153.616748 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: 11.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -259.252733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.252733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.252733 (E_RNA) where: Base-Base interactions energy: -101.168 where: short stacking energy: -79.123 Base-Backbone interact. energy: 0.386 local terms energy: -158.471381 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: 6.668 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: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -945.314551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.314551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.314551 (E_RNA) where: Base-Base interactions energy: -609.570 where: short stacking energy: -295.921 Base-Backbone interact. energy: -1.443 local terms energy: -334.301372 where: bonds (distance) C4'-P energy: -59.160 bonds (distance) P-C4' energy: -64.120 flat angles C4'-P-C4' energy: -70.458 flat angles P-C4'-P energy: -45.924 tors. eta vs tors. theta energy: -94.640 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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -913.453635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.453635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.453635 (E_RNA) where: Base-Base interactions energy: -600.911 where: short stacking energy: -295.665 Base-Backbone interact. energy: 0.473 local terms energy: -313.015856 where: bonds (distance) C4'-P energy: -58.007 bonds (distance) P-C4' energy: -61.847 flat angles C4'-P-C4' energy: -64.176 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -84.807 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: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -876.539954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.539954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.539954 (E_RNA) where: Base-Base interactions energy: -592.808 where: short stacking energy: -259.104 Base-Backbone interact. energy: 0.600 local terms energy: -284.332164 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -62.429 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -82.614 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: 194 Temperature: 1.050000 Total energy: -811.856006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.856006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.856006 (E_RNA) where: Base-Base interactions energy: -527.696 where: short stacking energy: -257.205 Base-Backbone interact. energy: 1.202 local terms energy: -285.362090 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -81.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -710.031274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.031274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.031274 (E_RNA) where: Base-Base interactions energy: -452.383 where: short stacking energy: -212.312 Base-Backbone interact. energy: -0.672 local terms energy: -256.976249 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -61.080 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -688.701772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.701772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.701772 (E_RNA) where: Base-Base interactions energy: -452.747 where: short stacking energy: -206.653 Base-Backbone interact. energy: 1.204 local terms energy: -237.158693 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -55.804 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: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -480.683024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.683024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.683024 (E_RNA) where: Base-Base interactions energy: -259.185 where: short stacking energy: -133.791 Base-Backbone interact. energy: -1.405 local terms energy: -220.092044 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -34.285 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: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -429.518939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.518939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.518939 (E_RNA) where: Base-Base interactions energy: -230.438 where: short stacking energy: -110.432 Base-Backbone interact. energy: -0.419 local terms energy: -198.661674 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -25.527 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: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -261.012033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.012033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.012033 (E_RNA) where: Base-Base interactions energy: -100.040 where: short stacking energy: -71.427 Base-Backbone interact. energy: 0.364 local terms energy: -161.336308 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: 10.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -250.805678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.805678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.805678 (E_RNA) where: Base-Base interactions energy: -93.752 where: short stacking energy: -93.952 Base-Backbone interact. energy: 0.481 local terms energy: -157.534761 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -927.847271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.847271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.847271 (E_RNA) where: Base-Base interactions energy: -625.239 where: short stacking energy: -288.045 Base-Backbone interact. energy: -1.222 local terms energy: -301.386232 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -57.633 flat angles C4'-P-C4' energy: -63.551 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -88.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -890.990391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.990391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.990391 (E_RNA) where: Base-Base interactions energy: -601.205 where: short stacking energy: -279.175 Base-Backbone interact. energy: -0.916 local terms energy: -288.869029 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -80.616 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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -869.328789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.328789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.328789 (E_RNA) where: Base-Base interactions energy: -576.899 where: short stacking energy: -257.996 Base-Backbone interact. energy: -1.425 local terms energy: -291.004775 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -63.072 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -74.301 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: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -837.907565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.907565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.907565 (E_RNA) where: Base-Base interactions energy: -563.389 where: short stacking energy: -255.283 Base-Backbone interact. energy: -1.860 local terms energy: -272.658222 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -65.065 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -76.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -736.518984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.518984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.518984 (E_RNA) where: Base-Base interactions energy: -466.788 where: short stacking energy: -219.292 Base-Backbone interact. energy: -0.475 local terms energy: -269.256057 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -63.956 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: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -684.957737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.957737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.957737 (E_RNA) where: Base-Base interactions energy: -436.513 where: short stacking energy: -205.945 Base-Backbone interact. energy: 0.329 local terms energy: -248.773988 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -459.381670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.381670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.381670 (E_RNA) where: Base-Base interactions energy: -257.641 where: short stacking energy: -120.475 Base-Backbone interact. energy: 1.125 local terms energy: -202.865653 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -38.775 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: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -422.577643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.577643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.577643 (E_RNA) where: Base-Base interactions energy: -227.346 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.285 local terms energy: -194.946895 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -15.971 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: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -284.092067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.092067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.092067 (E_RNA) where: Base-Base interactions energy: -124.783 where: short stacking energy: -68.922 Base-Backbone interact. energy: -0.208 local terms energy: -159.100712 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -58.388 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: 9.549 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: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -247.959030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.959030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.959030 (E_RNA) where: Base-Base interactions energy: -80.970 where: short stacking energy: -71.685 Base-Backbone interact. energy: -1.504 local terms energy: -165.485321 where: bonds (distance) C4'-P energy: -55.295 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: 0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -956.265055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.265055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.265055 (E_RNA) where: Base-Base interactions energy: -644.651 where: short stacking energy: -309.270 Base-Backbone interact. energy: 6.793 local terms energy: -318.406969 where: bonds (distance) C4'-P energy: -60.454 bonds (distance) P-C4' energy: -60.437 flat angles C4'-P-C4' energy: -66.058 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -84.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -932.432104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.432104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.432104 (E_RNA) where: Base-Base interactions energy: -623.635 where: short stacking energy: -283.234 Base-Backbone interact. energy: -0.087 local terms energy: -308.710171 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -63.405 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -86.975 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: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -883.879065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.879065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.879065 (E_RNA) where: Base-Base interactions energy: -588.229 where: short stacking energy: -262.196 Base-Backbone interact. energy: -2.148 local terms energy: -293.502652 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -54.192 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -50.852 tors. eta vs tors. theta energy: -83.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -826.398293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.398293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.398293 (E_RNA) where: Base-Base interactions energy: -547.719 where: short stacking energy: -242.869 Base-Backbone interact. energy: 1.116 local terms energy: -279.795283 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -61.359 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -72.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -733.145599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.145599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.145599 (E_RNA) where: Base-Base interactions energy: -472.311 where: short stacking energy: -210.185 Base-Backbone interact. energy: 2.288 local terms energy: -263.122709 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -61.902 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -57.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -690.241942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.241942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.241942 (E_RNA) where: Base-Base interactions energy: -447.039 where: short stacking energy: -193.435 Base-Backbone interact. energy: 0.305 local terms energy: -243.508098 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -57.781 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -492.598341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.598341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.598341 (E_RNA) where: Base-Base interactions energy: -275.596 where: short stacking energy: -149.799 Base-Backbone interact. energy: -1.093 local terms energy: -215.909944 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -30.587 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: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -449.470572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.470572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.470572 (E_RNA) where: Base-Base interactions energy: -257.809 where: short stacking energy: -140.454 Base-Backbone interact. energy: -1.211 local terms energy: -190.450340 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -38.411 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: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -260.902633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.902633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.902633 (E_RNA) where: Base-Base interactions energy: -105.983 where: short stacking energy: -69.831 Base-Backbone interact. energy: 1.681 local terms energy: -156.600922 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: 1.966 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: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -300.689041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.689041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.689041 (E_RNA) where: Base-Base interactions energy: -126.122 where: short stacking energy: -84.847 Base-Backbone interact. energy: 2.010 local terms energy: -176.577564 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -7.425 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: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -960.488644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.488644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.488644 (E_RNA) where: Base-Base interactions energy: -641.584 where: short stacking energy: -290.088 Base-Backbone interact. energy: 0.082 local terms energy: -318.986282 where: bonds (distance) C4'-P energy: -64.492 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -93.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -921.935474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.935474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.935474 (E_RNA) where: Base-Base interactions energy: -617.426 where: short stacking energy: -279.595 Base-Backbone interact. energy: -0.743 local terms energy: -303.767061 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -58.030 flat angles C4'-P-C4' energy: -63.665 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -89.625 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: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -866.777590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.777590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.777590 (E_RNA) where: Base-Base interactions energy: -588.541 where: short stacking energy: -254.548 Base-Backbone interact. energy: -1.892 local terms energy: -276.344118 where: bonds (distance) C4'-P energy: -57.649 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -75.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -816.945190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.945190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.945190 (E_RNA) where: Base-Base interactions energy: -541.567 where: short stacking energy: -251.342 Base-Backbone interact. energy: -0.535 local terms energy: -274.843277 where: bonds (distance) C4'-P energy: -59.899 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -70.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -758.088172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.088172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.088172 (E_RNA) where: Base-Base interactions energy: -471.239 where: short stacking energy: -222.448 Base-Backbone interact. energy: -1.534 local terms energy: -285.314864 where: bonds (distance) C4'-P energy: -54.807 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -61.070 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -69.937 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: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -719.026551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.026551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.026551 (E_RNA) where: Base-Base interactions energy: -462.972 where: short stacking energy: -226.681 Base-Backbone interact. energy: -0.490 local terms energy: -255.565071 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -57.339 flat angles C4'-P-C4' energy: -60.003 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -55.200 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: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -534.556462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.556462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.556462 (E_RNA) where: Base-Base interactions energy: -324.294 where: short stacking energy: -179.599 Base-Backbone interact. energy: 1.430 local terms energy: -211.692169 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -37.285 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: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -446.402451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.402451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.402451 (E_RNA) where: Base-Base interactions energy: -260.056 where: short stacking energy: -138.761 Base-Backbone interact. energy: -1.748 local terms energy: -184.598388 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -270.629964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.629964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.629964 (E_RNA) where: Base-Base interactions energy: -112.435 where: short stacking energy: -75.434 Base-Backbone interact. energy: 3.423 local terms energy: -161.618258 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: 4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -259.687766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.687766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.687766 (E_RNA) where: Base-Base interactions energy: -106.240 where: short stacking energy: -62.090 Base-Backbone interact. energy: -1.695 local terms energy: -151.753231 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: 19.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -966.735415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.735415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.735415 (E_RNA) where: Base-Base interactions energy: -650.319 where: short stacking energy: -296.975 Base-Backbone interact. energy: -1.233 local terms energy: -315.183849 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -65.323 flat angles C4'-P-C4' energy: -70.810 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -89.532 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: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -915.686081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.686081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.686081 (E_RNA) where: Base-Base interactions energy: -611.725 where: short stacking energy: -279.206 Base-Backbone interact. energy: 0.539 local terms energy: -304.500353 where: bonds (distance) C4'-P energy: -61.328 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -61.543 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -76.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -848.859665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.859665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.859665 (E_RNA) where: Base-Base interactions energy: -560.102 where: short stacking energy: -251.293 Base-Backbone interact. energy: -0.974 local terms energy: -287.783493 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -59.768 flat angles C4'-P-C4' energy: -66.241 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -70.292 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: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -841.335532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.335532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.335532 (E_RNA) where: Base-Base interactions energy: -561.748 where: short stacking energy: -247.217 Base-Backbone interact. energy: 1.746 local terms energy: -281.333748 where: bonds (distance) C4'-P energy: -54.197 bonds (distance) P-C4' energy: -57.108 flat angles C4'-P-C4' energy: -61.499 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -72.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -763.911414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.911414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.911414 (E_RNA) where: Base-Base interactions energy: -495.129 where: short stacking energy: -229.932 Base-Backbone interact. energy: -2.639 local terms energy: -266.143318 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -62.022 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -72.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -699.547477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.547477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.547477 (E_RNA) where: Base-Base interactions energy: -458.697 where: short stacking energy: -221.721 Base-Backbone interact. energy: -0.876 local terms energy: -239.974762 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -46.927 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: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -514.151675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.151675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.151675 (E_RNA) where: Base-Base interactions energy: -303.640 where: short stacking energy: -141.518 Base-Backbone interact. energy: 0.011 local terms energy: -210.523282 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -20.344 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: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -446.425238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.425238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.425238 (E_RNA) where: Base-Base interactions energy: -252.564 where: short stacking energy: -133.114 Base-Backbone interact. energy: -0.634 local terms energy: -193.227694 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -19.718 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: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -296.759541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.759541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.759541 (E_RNA) where: Base-Base interactions energy: -147.387 where: short stacking energy: -98.860 Base-Backbone interact. energy: 0.758 local terms energy: -150.130210 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: 0.276 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -237.371479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.371479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.371479 (E_RNA) where: Base-Base interactions energy: -72.631 where: short stacking energy: -65.599 Base-Backbone interact. energy: -1.330 local terms energy: -163.410680 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: 1.968 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: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -938.119628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.119628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.119628 (E_RNA) where: Base-Base interactions energy: -617.580 where: short stacking energy: -285.243 Base-Backbone interact. energy: -1.599 local terms energy: -318.940699 where: bonds (distance) C4'-P energy: -60.502 bonds (distance) P-C4' energy: -60.093 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -52.241 tors. eta vs tors. theta energy: -86.082 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: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -905.857176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.857176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.857176 (E_RNA) where: Base-Base interactions energy: -627.128 where: short stacking energy: -273.136 Base-Backbone interact. energy: -0.842 local terms energy: -277.886940 where: bonds (distance) C4'-P energy: -54.827 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -74.776 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: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -855.153384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.153384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.153384 (E_RNA) where: Base-Base interactions energy: -576.360 where: short stacking energy: -251.586 Base-Backbone interact. energy: 0.035 local terms energy: -278.828705 where: bonds (distance) C4'-P energy: -58.804 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -70.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -860.417894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.417894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.417894 (E_RNA) where: Base-Base interactions energy: -552.723 where: short stacking energy: -260.269 Base-Backbone interact. energy: -0.954 local terms energy: -306.740742 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -58.383 flat angles C4'-P-C4' energy: -64.706 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -80.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -790.366370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.366370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.366370 (E_RNA) where: Base-Base interactions energy: -513.168 where: short stacking energy: -244.357 Base-Backbone interact. energy: -1.349 local terms energy: -275.849439 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -68.227 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: 199 Temperature: 1.150000 Total energy: -696.421002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.421002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.421002 (E_RNA) where: Base-Base interactions energy: -451.881 where: short stacking energy: -195.909 Base-Backbone interact. energy: 0.827 local terms energy: -245.366914 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -41.140 tors. eta vs tors. theta energy: -62.782 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: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -520.610194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.610194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.610194 (E_RNA) where: Base-Base interactions energy: -310.625 where: short stacking energy: -157.848 Base-Backbone interact. energy: 0.631 local terms energy: -210.616232 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -21.943 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: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -449.131607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.131607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.131607 (E_RNA) where: Base-Base interactions energy: -230.743 where: short stacking energy: -132.824 Base-Backbone interact. energy: -0.464 local terms energy: -217.924819 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -63.591 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -27.516 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: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -255.130738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.130738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.130738 (E_RNA) where: Base-Base interactions energy: -90.004 where: short stacking energy: -77.169 Base-Backbone interact. energy: -1.127 local terms energy: -164.000209 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -59.293 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -10.226 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: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -229.868656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.868656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.868656 (E_RNA) where: Base-Base interactions energy: -88.512 where: short stacking energy: -65.239 Base-Backbone interact. energy: 0.659 local terms energy: -142.015595 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: 11.224 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: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -944.564258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.564258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.564258 (E_RNA) where: Base-Base interactions energy: -641.903 where: short stacking energy: -302.578 Base-Backbone interact. energy: -1.513 local terms energy: -301.147707 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -62.975 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -85.063 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: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -915.214111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.214111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.214111 (E_RNA) where: Base-Base interactions energy: -617.977 where: short stacking energy: -261.880 Base-Backbone interact. energy: -0.860 local terms energy: -296.377068 where: bonds (distance) C4'-P energy: -56.622 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -62.866 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -80.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -894.150038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.150038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.150038 (E_RNA) where: Base-Base interactions energy: -597.744 where: short stacking energy: -262.341 Base-Backbone interact. energy: -1.193 local terms energy: -295.213469 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -61.774 flat angles C4'-P-C4' energy: -63.460 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -76.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -831.084612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.084612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.084612 (E_RNA) where: Base-Base interactions energy: -562.991 where: short stacking energy: -242.126 Base-Backbone interact. energy: -0.519 local terms energy: -267.574567 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -779.196739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.196739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.196739 (E_RNA) where: Base-Base interactions energy: -497.215 where: short stacking energy: -231.694 Base-Backbone interact. energy: -1.394 local terms energy: -280.588231 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -79.763 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: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -678.325044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.325044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.325044 (E_RNA) where: Base-Base interactions energy: -424.345 where: short stacking energy: -194.332 Base-Backbone interact. energy: -1.347 local terms energy: -252.633584 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -58.165 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: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -520.841469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.841469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.841469 (E_RNA) where: Base-Base interactions energy: -298.664 where: short stacking energy: -162.100 Base-Backbone interact. energy: 1.796 local terms energy: -223.973144 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -37.013 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -451.692819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.692819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.692819 (E_RNA) where: Base-Base interactions energy: -254.286 where: short stacking energy: -143.121 Base-Backbone interact. energy: 2.610 local terms energy: -200.016992 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -21.881 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: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -275.321563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.321563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.321563 (E_RNA) where: Base-Base interactions energy: -109.353 where: short stacking energy: -84.084 Base-Backbone interact. energy: 1.177 local terms energy: -167.145959 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -0.055 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: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -246.234470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.234470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.234470 (E_RNA) where: Base-Base interactions energy: -81.563 where: short stacking energy: -67.476 Base-Backbone interact. energy: 0.829 local terms energy: -165.501371 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -58.898 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -15.363 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: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -955.639544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.639544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.639544 (E_RNA) where: Base-Base interactions energy: -637.355 where: short stacking energy: -285.509 Base-Backbone interact. energy: -0.313 local terms energy: -317.971655 where: bonds (distance) C4'-P energy: -62.308 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -69.872 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -89.561 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: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -914.293869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.293869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.293869 (E_RNA) where: Base-Base interactions energy: -607.419 where: short stacking energy: -282.055 Base-Backbone interact. energy: -2.435 local terms energy: -304.439948 where: bonds (distance) C4'-P energy: -64.714 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -84.052 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: 201 Temperature: 1.000000 Total energy: -879.453074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.453074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.453074 (E_RNA) where: Base-Base interactions energy: -587.793 where: short stacking energy: -260.417 Base-Backbone interact. energy: -0.601 local terms energy: -291.058860 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -68.050 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -72.699 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: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -817.135519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.135519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.135519 (E_RNA) where: Base-Base interactions energy: -547.479 where: short stacking energy: -235.231 Base-Backbone interact. energy: -1.474 local terms energy: -268.182236 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -66.542 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -71.814 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -739.669293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.669293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.669293 (E_RNA) where: Base-Base interactions energy: -473.997 where: short stacking energy: -200.565 Base-Backbone interact. energy: -2.401 local terms energy: -263.271220 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -690.080973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.080973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.080973 (E_RNA) where: Base-Base interactions energy: -447.772 where: short stacking energy: -206.940 Base-Backbone interact. energy: 2.285 local terms energy: -244.593406 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -59.959 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -56.074 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -485.343911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.343911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.343911 (E_RNA) where: Base-Base interactions energy: -265.441 where: short stacking energy: -144.045 Base-Backbone interact. energy: 0.577 local terms energy: -220.479274 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -460.577757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.577757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.577757 (E_RNA) where: Base-Base interactions energy: -256.961 where: short stacking energy: -141.017 Base-Backbone interact. energy: -0.771 local terms energy: -202.845523 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -24.614 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -267.950612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.950612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.950612 (E_RNA) where: Base-Base interactions energy: -84.451 where: short stacking energy: -71.020 Base-Backbone interact. energy: -1.214 local terms energy: -182.286065 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -1.555 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: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -243.312586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.312586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.312586 (E_RNA) where: Base-Base interactions energy: -80.819 where: short stacking energy: -63.263 Base-Backbone interact. energy: -1.336 local terms energy: -161.157391 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -61.937 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: 9.088 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: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -943.847688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.847688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.847688 (E_RNA) where: Base-Base interactions energy: -638.814 where: short stacking energy: -301.041 Base-Backbone interact. energy: -0.433 local terms energy: -304.600033 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -62.788 flat angles C4'-P-C4' energy: -62.749 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -84.799 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -933.694475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.694475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.694475 (E_RNA) where: Base-Base interactions energy: -645.656 where: short stacking energy: -286.980 Base-Backbone interact. energy: -1.693 local terms energy: -286.345333 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -81.764 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: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -880.977855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.977855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.977855 (E_RNA) where: Base-Base interactions energy: -590.167 where: short stacking energy: -247.914 Base-Backbone interact. energy: -1.293 local terms energy: -289.517620 where: bonds (distance) C4'-P energy: -57.795 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -73.123 flat angles P-C4'-P energy: -45.530 tors. eta vs tors. theta energy: -64.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -834.176553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.176553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.176553 (E_RNA) where: Base-Base interactions energy: -549.606 where: short stacking energy: -251.767 Base-Backbone interact. energy: -2.417 local terms energy: -282.153581 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -65.430 flat angles P-C4'-P energy: -48.535 tors. eta vs tors. theta energy: -68.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -725.859824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.859824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.859824 (E_RNA) where: Base-Base interactions energy: -472.469 where: short stacking energy: -211.242 Base-Backbone interact. energy: -0.922 local terms energy: -252.468785 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -734.365064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.365064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.365064 (E_RNA) where: Base-Base interactions energy: -481.302 where: short stacking energy: -216.485 Base-Backbone interact. energy: -2.008 local terms energy: -251.055069 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -54.724 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: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -500.814514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.814514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.814514 (E_RNA) where: Base-Base interactions energy: -264.666 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.052 local terms energy: -236.096884 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -65.854 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -478.667777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.667777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.667777 (E_RNA) where: Base-Base interactions energy: -283.321 where: short stacking energy: -149.253 Base-Backbone interact. energy: 1.543 local terms energy: -196.889651 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -249.833373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.833373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.833373 (E_RNA) where: Base-Base interactions energy: -99.294 where: short stacking energy: -91.538 Base-Backbone interact. energy: -0.284 local terms energy: -150.255313 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -269.630875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.630875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.630875 (E_RNA) where: Base-Base interactions energy: -101.744 where: short stacking energy: -83.757 Base-Backbone interact. energy: -1.342 local terms energy: -166.544798 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -6.654 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: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -952.639149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.639149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.639149 (E_RNA) where: Base-Base interactions energy: -628.118 where: short stacking energy: -306.456 Base-Backbone interact. energy: 2.038 local terms energy: -326.559792 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -67.888 flat angles C4'-P-C4' energy: -65.851 flat angles P-C4'-P energy: -46.408 tors. eta vs tors. theta energy: -93.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -949.675146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.675146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.675146 (E_RNA) where: Base-Base interactions energy: -642.526 where: short stacking energy: -282.005 Base-Backbone interact. energy: -0.028 local terms energy: -307.121287 where: bonds (distance) C4'-P energy: -57.074 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -93.922 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: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -872.044629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.044629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.044629 (E_RNA) where: Base-Base interactions energy: -574.521 where: short stacking energy: -253.526 Base-Backbone interact. energy: -1.050 local terms energy: -296.473360 where: bonds (distance) C4'-P energy: -61.705 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -63.232 flat angles P-C4'-P energy: -45.420 tors. eta vs tors. theta energy: -69.728 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: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -829.595487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.595487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.595487 (E_RNA) where: Base-Base interactions energy: -561.691 where: short stacking energy: -253.706 Base-Backbone interact. energy: -1.334 local terms energy: -266.570691 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -73.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -725.593805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.593805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.593805 (E_RNA) where: Base-Base interactions energy: -473.181 where: short stacking energy: -218.802 Base-Backbone interact. energy: -1.515 local terms energy: -250.898629 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -59.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -728.201369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.201369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.201369 (E_RNA) where: Base-Base interactions energy: -472.902 where: short stacking energy: -225.770 Base-Backbone interact. energy: -1.724 local terms energy: -253.575397 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -58.026 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: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -474.026230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.026230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.026230 (E_RNA) where: Base-Base interactions energy: -266.796 where: short stacking energy: -150.900 Base-Backbone interact. energy: -1.517 local terms energy: -205.713225 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -460.166220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.166220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.166220 (E_RNA) where: Base-Base interactions energy: -252.564 where: short stacking energy: -126.197 Base-Backbone interact. energy: -0.464 local terms energy: -207.138725 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -25.258 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: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -263.093005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.093005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.093005 (E_RNA) where: Base-Base interactions energy: -89.074 where: short stacking energy: -79.376 Base-Backbone interact. energy: -1.569 local terms energy: -172.450431 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -7.095 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: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -256.704781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.704781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.704781 (E_RNA) where: Base-Base interactions energy: -82.721 where: short stacking energy: -60.239 Base-Backbone interact. energy: 1.358 local terms energy: -175.342093 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: 1.529 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: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -976.836602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.836602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.836602 (E_RNA) where: Base-Base interactions energy: -659.138 where: short stacking energy: -303.236 Base-Backbone interact. energy: -0.265 local terms energy: -317.434518 where: bonds (distance) C4'-P energy: -58.618 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -62.074 flat angles P-C4'-P energy: -47.876 tors. eta vs tors. theta energy: -90.102 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: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -927.512544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.512544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.512544 (E_RNA) where: Base-Base interactions energy: -615.919 where: short stacking energy: -303.703 Base-Backbone interact. energy: -0.658 local terms energy: -310.936023 where: bonds (distance) C4'-P energy: -62.367 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -67.489 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -80.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -875.792908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.792908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.792908 (E_RNA) where: Base-Base interactions energy: -585.516 where: short stacking energy: -243.583 Base-Backbone interact. energy: 1.158 local terms energy: -291.434949 where: bonds (distance) C4'-P energy: -60.755 bonds (distance) P-C4' energy: -59.213 flat angles C4'-P-C4' energy: -62.597 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -70.786 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: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -837.964237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.964237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.964237 (E_RNA) where: Base-Base interactions energy: -567.809 where: short stacking energy: -245.225 Base-Backbone interact. energy: -1.211 local terms energy: -268.943491 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -57.889 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -65.889 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: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -695.578623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.578623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.578623 (E_RNA) where: Base-Base interactions energy: -438.873 where: short stacking energy: -200.502 Base-Backbone interact. energy: -1.792 local terms energy: -254.913383 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -50.557 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: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -689.851421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.851421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.851421 (E_RNA) where: Base-Base interactions energy: -449.586 where: short stacking energy: -206.242 Base-Backbone interact. energy: 0.674 local terms energy: -240.939606 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -63.626 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -555.026706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.026706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.026706 (E_RNA) where: Base-Base interactions energy: -341.385 where: short stacking energy: -181.649 Base-Backbone interact. energy: 1.682 local terms energy: -215.324021 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -35.268 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: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -470.847497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.847497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.847497 (E_RNA) where: Base-Base interactions energy: -257.823 where: short stacking energy: -138.956 Base-Backbone interact. energy: -1.183 local terms energy: -211.841881 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -259.867818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.867818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.867818 (E_RNA) where: Base-Base interactions energy: -90.274 where: short stacking energy: -84.595 Base-Backbone interact. energy: -1.704 local terms energy: -167.889959 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -5.780 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: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -245.628550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.628550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.628550 (E_RNA) where: Base-Base interactions energy: -72.478 where: short stacking energy: -56.663 Base-Backbone interact. energy: -0.243 local terms energy: -172.907419 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -0.588 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: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -970.643042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.643042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.643042 (E_RNA) where: Base-Base interactions energy: -663.762 where: short stacking energy: -292.664 Base-Backbone interact. energy: -1.236 local terms energy: -305.644947 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -60.344 flat angles C4'-P-C4' energy: -64.345 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -87.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -921.009834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.009834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.009834 (E_RNA) where: Base-Base interactions energy: -611.772 where: short stacking energy: -282.715 Base-Backbone interact. energy: -1.802 local terms energy: -307.436172 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -62.416 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -88.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -880.803393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.803393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.803393 (E_RNA) where: Base-Base interactions energy: -605.129 where: short stacking energy: -259.629 Base-Backbone interact. energy: -1.130 local terms energy: -274.543474 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -49.995 tors. eta vs tors. theta energy: -69.489 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: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -826.271553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.271553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.271553 (E_RNA) where: Base-Base interactions energy: -555.330 where: short stacking energy: -248.014 Base-Backbone interact. energy: -0.320 local terms energy: -270.621455 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -57.975 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -68.788 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: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -730.481062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.481062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.481062 (E_RNA) where: Base-Base interactions energy: -471.553 where: short stacking energy: -219.996 Base-Backbone interact. energy: -1.618 local terms energy: -257.310305 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -58.108 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: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -675.947733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.947733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.947733 (E_RNA) where: Base-Base interactions energy: -412.360 where: short stacking energy: -190.217 Base-Backbone interact. energy: -1.548 local terms energy: -262.039888 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -43.534 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -539.006613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.006613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.006613 (E_RNA) where: Base-Base interactions energy: -324.495 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.575 local terms energy: -213.936834 where: bonds (distance) C4'-P energy: -54.720 bonds (distance) P-C4' energy: -57.448 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -32.039 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: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -425.932469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.932469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.932469 (E_RNA) where: Base-Base interactions energy: -248.608 where: short stacking energy: -143.246 Base-Backbone interact. energy: -3.945 local terms energy: -173.379129 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -21.603 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: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -265.788060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.788060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.788060 (E_RNA) where: Base-Base interactions energy: -101.655 where: short stacking energy: -81.400 Base-Backbone interact. energy: -0.608 local terms energy: -163.525712 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: 1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -256.977816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.977816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.977816 (E_RNA) where: Base-Base interactions energy: -96.283 where: short stacking energy: -84.385 Base-Backbone interact. energy: 0.472 local terms energy: -161.166692 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -4.261 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: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -935.747670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.747670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.747670 (E_RNA) where: Base-Base interactions energy: -621.061 where: short stacking energy: -291.061 Base-Backbone interact. energy: -1.128 local terms energy: -313.558754 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -68.049 flat angles P-C4'-P energy: -52.025 tors. eta vs tors. theta energy: -86.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -973.263981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.263981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.263981 (E_RNA) where: Base-Base interactions energy: -661.854 where: short stacking energy: -295.408 Base-Backbone interact. energy: -1.968 local terms energy: -309.441492 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -58.415 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -52.582 tors. eta vs tors. theta energy: -87.529 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: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -879.049583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.049583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.049583 (E_RNA) where: Base-Base interactions energy: -599.093 where: short stacking energy: -263.333 Base-Backbone interact. energy: -0.319 local terms energy: -279.638177 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -60.607 flat angles C4'-P-C4' energy: -62.325 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -73.500 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: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -830.509220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.509220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.509220 (E_RNA) where: Base-Base interactions energy: -557.098 where: short stacking energy: -251.103 Base-Backbone interact. energy: 1.233 local terms energy: -274.643947 where: bonds (distance) C4'-P energy: -52.858 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -69.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -701.898138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.898138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.898138 (E_RNA) where: Base-Base interactions energy: -437.440 where: short stacking energy: -200.995 Base-Backbone interact. energy: -0.493 local terms energy: -263.964887 where: bonds (distance) C4'-P energy: -59.420 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -61.660 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -659.823093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.823093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.823093 (E_RNA) where: Base-Base interactions energy: -429.522 where: short stacking energy: -191.826 Base-Backbone interact. energy: -1.155 local terms energy: -229.146019 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -43.613 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: 206 Temperature: 1.200000 Total energy: -467.300171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.300171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.300171 (E_RNA) where: Base-Base interactions energy: -263.942 where: short stacking energy: -136.221 Base-Backbone interact. energy: -1.397 local terms energy: -201.961134 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -33.206 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: 206 Temperature: 1.250000 Total energy: -519.060685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.060685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.060685 (E_RNA) where: Base-Base interactions energy: -325.116 where: short stacking energy: -140.104 Base-Backbone interact. energy: 0.837 local terms energy: -194.781740 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -270.964159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.964159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.964159 (E_RNA) where: Base-Base interactions energy: -91.343 where: short stacking energy: -80.121 Base-Backbone interact. energy: -0.360 local terms energy: -179.260897 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -5.001 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: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -246.380780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.380780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.380780 (E_RNA) where: Base-Base interactions energy: -99.891 where: short stacking energy: -75.866 Base-Backbone interact. energy: 0.098 local terms energy: -146.588100 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: 5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -926.515126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.515126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.515126 (E_RNA) where: Base-Base interactions energy: -624.249 where: short stacking energy: -272.907 Base-Backbone interact. energy: -0.329 local terms energy: -301.937330 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -58.112 flat angles C4'-P-C4' energy: -67.590 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -81.783 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -954.949109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.949109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.949109 (E_RNA) where: Base-Base interactions energy: -636.810 where: short stacking energy: -288.852 Base-Backbone interact. energy: -0.701 local terms energy: -317.437744 where: bonds (distance) C4'-P energy: -59.306 bonds (distance) P-C4' energy: -59.081 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -95.394 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: 207 Temperature: 1.000000 Total energy: -918.968239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.968239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.968239 (E_RNA) where: Base-Base interactions energy: -615.594 where: short stacking energy: -288.510 Base-Backbone interact. energy: -2.148 local terms energy: -301.226489 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -61.714 flat angles C4'-P-C4' energy: -66.016 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -83.927 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: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -843.734377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.734377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.734377 (E_RNA) where: Base-Base interactions energy: -571.101 where: short stacking energy: -244.643 Base-Backbone interact. energy: -0.023 local terms energy: -272.610297 where: bonds (distance) C4'-P energy: -56.813 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -71.900 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: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -708.817561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.817561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.817561 (E_RNA) where: Base-Base interactions energy: -464.037 where: short stacking energy: -218.471 Base-Backbone interact. energy: -0.724 local terms energy: -244.056716 where: bonds (distance) C4'-P energy: -58.727 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -57.654 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: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -651.110054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.110054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.110054 (E_RNA) where: Base-Base interactions energy: -418.653 where: short stacking energy: -207.932 Base-Backbone interact. energy: -0.842 local terms energy: -231.615104 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -49.784 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: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -472.332617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.332617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.332617 (E_RNA) where: Base-Base interactions energy: -261.164 where: short stacking energy: -139.926 Base-Backbone interact. energy: 1.394 local terms energy: -212.562602 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -508.922014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.922014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.922014 (E_RNA) where: Base-Base interactions energy: -303.127 where: short stacking energy: -126.158 Base-Backbone interact. energy: -0.680 local terms energy: -205.114153 where: bonds (distance) C4'-P energy: -60.602 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -289.089030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.089030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.089030 (E_RNA) where: Base-Base interactions energy: -122.866 where: short stacking energy: -76.189 Base-Backbone interact. energy: -1.704 local terms energy: -164.518888 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -0.890 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: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -259.789550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.789550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.789550 (E_RNA) where: Base-Base interactions energy: -92.214 where: short stacking energy: -73.340 Base-Backbone interact. energy: -0.615 local terms energy: -166.961379 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: 4.105 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: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -971.542407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.542407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.542407 (E_RNA) where: Base-Base interactions energy: -656.059 where: short stacking energy: -291.739 Base-Backbone interact. energy: -1.108 local terms energy: -314.375184 where: bonds (distance) C4'-P energy: -58.883 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -66.096 flat angles P-C4'-P energy: -48.851 tors. eta vs tors. theta energy: -90.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -906.854773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.854773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.854773 (E_RNA) where: Base-Base interactions energy: -605.502 where: short stacking energy: -272.172 Base-Backbone interact. energy: 1.435 local terms energy: -302.787715 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -66.784 flat angles P-C4'-P energy: -48.425 tors. eta vs tors. theta energy: -75.243 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: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -895.347362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.347362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.347362 (E_RNA) where: Base-Base interactions energy: -616.166 where: short stacking energy: -258.488 Base-Backbone interact. energy: 0.380 local terms energy: -279.562014 where: bonds (distance) C4'-P energy: -58.591 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -77.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -813.983313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.983313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.983313 (E_RNA) where: Base-Base interactions energy: -528.796 where: short stacking energy: -250.743 Base-Backbone interact. energy: -1.525 local terms energy: -283.662125 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -78.004 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: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -706.370884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.370884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.370884 (E_RNA) where: Base-Base interactions energy: -457.996 where: short stacking energy: -201.883 Base-Backbone interact. energy: -0.809 local terms energy: -247.565870 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -676.950209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.950209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.950209 (E_RNA) where: Base-Base interactions energy: -418.830 where: short stacking energy: -195.913 Base-Backbone interact. energy: -1.068 local terms energy: -257.051984 where: bonds (distance) C4'-P energy: -60.699 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -512.759951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.759951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.759951 (E_RNA) where: Base-Base interactions energy: -306.775 where: short stacking energy: -158.136 Base-Backbone interact. energy: -1.210 local terms energy: -204.774509 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -472.856410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.856410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.856410 (E_RNA) where: Base-Base interactions energy: -258.305 where: short stacking energy: -130.603 Base-Backbone interact. energy: 0.183 local terms energy: -214.733949 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -16.870 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: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -318.839672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.839672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.839672 (E_RNA) where: Base-Base interactions energy: -146.973 where: short stacking energy: -89.947 Base-Backbone interact. energy: 2.158 local terms energy: -174.024913 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: 6.616 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: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -247.580554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.580554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.580554 (E_RNA) where: Base-Base interactions energy: -76.727 where: short stacking energy: -68.894 Base-Backbone interact. energy: 0.322 local terms energy: -171.175971 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -7.876 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: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -958.752319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.752319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.752319 (E_RNA) where: Base-Base interactions energy: -647.190 where: short stacking energy: -293.095 Base-Backbone interact. energy: -0.180 local terms energy: -311.382160 where: bonds (distance) C4'-P energy: -61.168 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -49.304 tors. eta vs tors. theta energy: -83.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -922.683867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.683867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.683867 (E_RNA) where: Base-Base interactions energy: -603.986 where: short stacking energy: -292.932 Base-Backbone interact. energy: -0.786 local terms energy: -317.911211 where: bonds (distance) C4'-P energy: -55.244 bonds (distance) P-C4' energy: -60.402 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -92.051 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: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -892.465518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.465518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.465518 (E_RNA) where: Base-Base interactions energy: -598.590 where: short stacking energy: -252.136 Base-Backbone interact. energy: -1.613 local terms energy: -292.261841 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -57.496 flat angles C4'-P-C4' energy: -58.496 flat angles P-C4'-P energy: -44.585 tors. eta vs tors. theta energy: -74.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -804.150138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.150138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.150138 (E_RNA) where: Base-Base interactions energy: -537.828 where: short stacking energy: -245.795 Base-Backbone interact. energy: 3.012 local terms energy: -269.334010 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -64.415 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -71.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -712.849868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.849868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.849868 (E_RNA) where: Base-Base interactions energy: -458.564 where: short stacking energy: -207.967 Base-Backbone interact. energy: 1.777 local terms energy: -256.062960 where: bonds (distance) C4'-P energy: -62.434 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -662.835642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.835642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.835642 (E_RNA) where: Base-Base interactions energy: -437.554 where: short stacking energy: -200.132 Base-Backbone interact. energy: -0.338 local terms energy: -224.943584 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.668 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: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -505.689751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.689751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.689751 (E_RNA) where: Base-Base interactions energy: -288.534 where: short stacking energy: -146.479 Base-Backbone interact. energy: -0.977 local terms energy: -216.178784 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -30.948 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: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -407.219181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.219181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.219181 (E_RNA) where: Base-Base interactions energy: -200.549 where: short stacking energy: -108.919 Base-Backbone interact. energy: -1.099 local terms energy: -205.571129 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -17.795 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: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -240.866611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.866611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.866611 (E_RNA) where: Base-Base interactions energy: -77.219 where: short stacking energy: -72.320 Base-Backbone interact. energy: -1.082 local terms energy: -162.565390 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: 6.708 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: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -236.269748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.269748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.269748 (E_RNA) where: Base-Base interactions energy: -67.918 where: short stacking energy: -66.077 Base-Backbone interact. energy: -1.060 local terms energy: -167.292056 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -57.602 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: 6.707 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: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -965.684726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.684726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.684726 (E_RNA) where: Base-Base interactions energy: -633.327 where: short stacking energy: -289.198 Base-Backbone interact. energy: 0.294 local terms energy: -332.652049 where: bonds (distance) C4'-P energy: -60.457 bonds (distance) P-C4' energy: -63.072 flat angles C4'-P-C4' energy: -72.123 flat angles P-C4'-P energy: -47.047 tors. eta vs tors. theta energy: -89.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -901.564957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.564957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.564957 (E_RNA) where: Base-Base interactions energy: -592.091 where: short stacking energy: -268.771 Base-Backbone interact. energy: -0.662 local terms energy: -308.812095 where: bonds (distance) C4'-P energy: -60.154 bonds (distance) P-C4' energy: -61.306 flat angles C4'-P-C4' energy: -63.165 flat angles P-C4'-P energy: -42.361 tors. eta vs tors. theta energy: -81.826 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: 210 Temperature: 1.000000 Total energy: -874.205980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.205980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.205980 (E_RNA) where: Base-Base interactions energy: -582.196 where: short stacking energy: -260.913 Base-Backbone interact. energy: -1.942 local terms energy: -290.067490 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -61.297 flat angles C4'-P-C4' energy: -65.001 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -73.466 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: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -820.944413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.944413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.944413 (E_RNA) where: Base-Base interactions energy: -543.999 where: short stacking energy: -243.061 Base-Backbone interact. energy: -1.473 local terms energy: -275.472104 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -55.792 flat angles C4'-P-C4' energy: -61.634 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -72.997 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: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -718.108191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.108191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.108191 (E_RNA) where: Base-Base interactions energy: -467.795 where: short stacking energy: -222.719 Base-Backbone interact. energy: -0.092 local terms energy: -250.221344 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -67.886 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -55.690 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: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -667.902874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.902874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.902874 (E_RNA) where: Base-Base interactions energy: -410.937 where: short stacking energy: -191.007 Base-Backbone interact. energy: -1.259 local terms energy: -255.706257 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -53.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -489.453284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.453284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.453284 (E_RNA) where: Base-Base interactions energy: -273.742 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.924 local terms energy: -214.787316 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -39.024 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: 210 Temperature: 1.250000 Total energy: -518.141808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.141808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.141808 (E_RNA) where: Base-Base interactions energy: -298.254 where: short stacking energy: -150.444 Base-Backbone interact. energy: 0.332 local terms energy: -220.220481 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -29.966 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: 210 Temperature: 1.300000 Total energy: -239.121499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.121499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.121499 (E_RNA) where: Base-Base interactions energy: -67.956 where: short stacking energy: -55.258 Base-Backbone interact. energy: -1.290 local terms energy: -169.875294 where: bonds (distance) C4'-P energy: -53.477 bonds (distance) P-C4' energy: -55.395 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: 22.168 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: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -264.090425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.090425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.090425 (E_RNA) where: Base-Base interactions energy: -90.316 where: short stacking energy: -63.422 Base-Backbone interact. energy: -0.707 local terms energy: -173.068085 where: bonds (distance) C4'-P energy: -57.639 bonds (distance) P-C4' energy: -62.551 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -12.351 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: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -998.163346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.163346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.163346 (E_RNA) where: Base-Base interactions energy: -675.153 where: short stacking energy: -316.618 Base-Backbone interact. energy: -0.243 local terms energy: -322.766982 where: bonds (distance) C4'-P energy: -61.612 bonds (distance) P-C4' energy: -61.637 flat angles C4'-P-C4' energy: -70.670 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -91.105 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: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -910.145320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.145320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.145320 (E_RNA) where: Base-Base interactions energy: -599.598 where: short stacking energy: -261.677 Base-Backbone interact. energy: -0.867 local terms energy: -309.679560 where: bonds (distance) C4'-P energy: -61.208 bonds (distance) P-C4' energy: -64.881 flat angles C4'-P-C4' energy: -66.605 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -77.725 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: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -856.158925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.158925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.158925 (E_RNA) where: Base-Base interactions energy: -565.402 where: short stacking energy: -246.917 Base-Backbone interact. energy: 1.185 local terms energy: -291.942126 where: bonds (distance) C4'-P energy: -61.565 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -71.060 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: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -797.819328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.819328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.819328 (E_RNA) where: Base-Base interactions energy: -532.935 where: short stacking energy: -244.371 Base-Backbone interact. energy: -0.517 local terms energy: -264.367907 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -57.406 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -72.624 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -713.637547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.637547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.637547 (E_RNA) where: Base-Base interactions energy: -463.539 where: short stacking energy: -193.165 Base-Backbone interact. energy: 1.893 local terms energy: -251.991223 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -45.048 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -688.485667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.485667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.485667 (E_RNA) where: Base-Base interactions energy: -447.875 where: short stacking energy: -209.659 Base-Backbone interact. energy: -0.733 local terms energy: -239.878455 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -56.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -463.324509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.324509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.324509 (E_RNA) where: Base-Base interactions energy: -261.997 where: short stacking energy: -177.161 Base-Backbone interact. energy: -1.366 local terms energy: -199.961470 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -30.596 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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -510.253815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.253815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.253815 (E_RNA) where: Base-Base interactions energy: -296.979 where: short stacking energy: -146.201 Base-Backbone interact. energy: -0.254 local terms energy: -213.020965 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -22.065 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: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -250.046076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.046076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.046076 (E_RNA) where: Base-Base interactions energy: -94.444 where: short stacking energy: -70.226 Base-Backbone interact. energy: -2.101 local terms energy: -153.501450 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -57.580 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: 3.575 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: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -272.862300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.862300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.862300 (E_RNA) where: Base-Base interactions energy: -103.514 where: short stacking energy: -78.772 Base-Backbone interact. energy: -1.232 local terms energy: -168.116829 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -22.193 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: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1000.316393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.316393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.316393 (E_RNA) where: Base-Base interactions energy: -675.167 where: short stacking energy: -305.722 Base-Backbone interact. energy: -1.996 local terms energy: -323.153014 where: bonds (distance) C4'-P energy: -57.467 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -68.008 flat angles P-C4'-P energy: -51.524 tors. eta vs tors. theta energy: -90.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -922.303816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.303816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.303816 (E_RNA) where: Base-Base interactions energy: -616.355 where: short stacking energy: -282.347 Base-Backbone interact. energy: 0.973 local terms energy: -306.922006 where: bonds (distance) C4'-P energy: -56.789 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -47.070 tors. eta vs tors. theta energy: -83.201 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: 212 Temperature: 1.000000 Total energy: -856.872754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.872754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.872754 (E_RNA) where: Base-Base interactions energy: -570.832 where: short stacking energy: -261.571 Base-Backbone interact. energy: -1.917 local terms energy: -284.124229 where: bonds (distance) C4'-P energy: -62.214 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -35.186 tors. eta vs tors. theta energy: -68.880 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: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -798.618573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.618573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.618573 (E_RNA) where: Base-Base interactions energy: -532.745 where: short stacking energy: -227.316 Base-Backbone interact. energy: -2.196 local terms energy: -263.677659 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -62.759 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -61.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -748.177866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.177866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.177866 (E_RNA) where: Base-Base interactions energy: -479.500 where: short stacking energy: -220.065 Base-Backbone interact. energy: -1.166 local terms energy: -267.511292 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -65.040 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: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -667.409635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.409635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.409635 (E_RNA) where: Base-Base interactions energy: -436.256 where: short stacking energy: -213.488 Base-Backbone interact. energy: -0.542 local terms energy: -230.611195 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -511.614172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.614172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.614172 (E_RNA) where: Base-Base interactions energy: -295.238 where: short stacking energy: -152.582 Base-Backbone interact. energy: -2.206 local terms energy: -214.170031 where: bonds (distance) C4'-P energy: -54.686 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -22.748 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: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -392.879459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.879459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.879459 (E_RNA) where: Base-Base interactions energy: -203.566 where: short stacking energy: -119.551 Base-Backbone interact. energy: 1.217 local terms energy: -190.530619 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -13.853 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: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -260.045150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.045150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.045150 (E_RNA) where: Base-Base interactions energy: -100.578 where: short stacking energy: -85.977 Base-Backbone interact. energy: 2.641 local terms energy: -162.108867 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -4.766 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: 212 Temperature: 1.350000 Total energy: -256.561870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.561870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.561870 (E_RNA) where: Base-Base interactions energy: -86.833 where: short stacking energy: -83.075 Base-Backbone interact. energy: 2.070 local terms energy: -171.798240 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -2.503 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: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -984.891586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.891586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.891586 (E_RNA) where: Base-Base interactions energy: -658.505 where: short stacking energy: -300.690 Base-Backbone interact. energy: -1.502 local terms energy: -324.884603 where: bonds (distance) C4'-P energy: -59.060 bonds (distance) P-C4' energy: -62.811 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -93.241 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: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -936.339031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.339031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.339031 (E_RNA) where: Base-Base interactions energy: -629.205 where: short stacking energy: -297.978 Base-Backbone interact. energy: -1.160 local terms energy: -305.974388 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -64.632 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -87.536 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: 213 Temperature: 1.000000 Total energy: -857.331446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.331446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.331446 (E_RNA) where: Base-Base interactions energy: -581.440 where: short stacking energy: -257.825 Base-Backbone interact. energy: -1.662 local terms energy: -274.229199 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -73.493 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: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -794.611310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.611310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.611310 (E_RNA) where: Base-Base interactions energy: -537.448 where: short stacking energy: -227.030 Base-Backbone interact. energy: -0.655 local terms energy: -256.508629 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -60.743 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -58.397 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: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -731.634131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.634131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.634131 (E_RNA) where: Base-Base interactions energy: -474.556 where: short stacking energy: -215.548 Base-Backbone interact. energy: 1.722 local terms energy: -258.800654 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -54.741 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: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -623.259665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.259665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.259665 (E_RNA) where: Base-Base interactions energy: -408.029 where: short stacking energy: -186.726 Base-Backbone interact. energy: -0.207 local terms energy: -215.023563 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -475.923270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.923270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.923270 (E_RNA) where: Base-Base interactions energy: -269.408 where: short stacking energy: -147.405 Base-Backbone interact. energy: -0.298 local terms energy: -206.217892 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -24.101 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: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -390.460079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.460079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.460079 (E_RNA) where: Base-Base interactions energy: -189.841 where: short stacking energy: -103.117 Base-Backbone interact. energy: -1.424 local terms energy: -199.195518 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -19.298 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: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -266.655614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.655614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.655614 (E_RNA) where: Base-Base interactions energy: -98.917 where: short stacking energy: -82.646 Base-Backbone interact. energy: -1.145 local terms energy: -166.593630 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -0.965 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: 213 Temperature: 1.350000 Total energy: -238.304686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.304686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.304686 (E_RNA) where: Base-Base interactions energy: -87.689 where: short stacking energy: -70.091 Base-Backbone interact. energy: -1.804 local terms energy: -148.812244 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: 0.398 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: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -981.012592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.012592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.012592 (E_RNA) where: Base-Base interactions energy: -654.849 where: short stacking energy: -307.993 Base-Backbone interact. energy: -0.834 local terms energy: -325.329611 where: bonds (distance) C4'-P energy: -61.563 bonds (distance) P-C4' energy: -56.029 flat angles C4'-P-C4' energy: -67.190 flat angles P-C4'-P energy: -47.406 tors. eta vs tors. theta energy: -93.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -947.728408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.728408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.728408 (E_RNA) where: Base-Base interactions energy: -618.351 where: short stacking energy: -296.387 Base-Backbone interact. energy: -0.837 local terms energy: -328.540173 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -69.766 flat angles C4'-P-C4' energy: -63.718 flat angles P-C4'-P energy: -48.039 tors. eta vs tors. theta energy: -90.560 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: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -855.552280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.552280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.552280 (E_RNA) where: Base-Base interactions energy: -575.985 where: short stacking energy: -245.897 Base-Backbone interact. energy: -0.977 local terms energy: -278.590128 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -62.522 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -76.755 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: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -773.278977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.278977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.278977 (E_RNA) where: Base-Base interactions energy: -496.889 where: short stacking energy: -225.356 Base-Backbone interact. energy: -0.574 local terms energy: -275.816842 where: bonds (distance) C4'-P energy: -55.138 bonds (distance) P-C4' energy: -58.593 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -72.772 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: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -712.088210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.088210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.088210 (E_RNA) where: Base-Base interactions energy: -467.941 where: short stacking energy: -207.358 Base-Backbone interact. energy: 0.780 local terms energy: -244.927353 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -58.250 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -53.181 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: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -621.700865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.700865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.700865 (E_RNA) where: Base-Base interactions energy: -390.969 where: short stacking energy: -169.205 Base-Backbone interact. energy: 0.764 local terms energy: -231.495381 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -65.190 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -34.034 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: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -478.479344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.479344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.479344 (E_RNA) where: Base-Base interactions energy: -276.871 where: short stacking energy: -144.669 Base-Backbone interact. energy: -0.651 local terms energy: -200.957141 where: bonds (distance) C4'-P energy: -54.429 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -28.163 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: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -422.997749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.997749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.997749 (E_RNA) where: Base-Base interactions energy: -221.609 where: short stacking energy: -138.717 Base-Backbone interact. energy: -1.179 local terms energy: -200.209493 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -56.535 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -19.854 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: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -266.967989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.967989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.967989 (E_RNA) where: Base-Base interactions energy: -88.611 where: short stacking energy: -70.615 Base-Backbone interact. energy: 0.278 local terms energy: -178.635162 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -24.600 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: 214 Temperature: 1.350000 Total energy: -241.082080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.082080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.082080 (E_RNA) where: Base-Base interactions energy: -71.741 where: short stacking energy: -65.589 Base-Backbone interact. energy: -2.085 local terms energy: -167.256077 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -964.087438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.087438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.087438 (E_RNA) where: Base-Base interactions energy: -650.173 where: short stacking energy: -286.084 Base-Backbone interact. energy: -1.502 local terms energy: -312.412393 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -61.091 flat angles C4'-P-C4' energy: -64.843 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -89.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -943.220725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.220725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.220725 (E_RNA) where: Base-Base interactions energy: -623.627 where: short stacking energy: -306.373 Base-Backbone interact. energy: -0.519 local terms energy: -319.074978 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -59.184 flat angles C4'-P-C4' energy: -67.298 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -99.268 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: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -874.759109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.759109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.759109 (E_RNA) where: Base-Base interactions energy: -600.241 where: short stacking energy: -274.464 Base-Backbone interact. energy: -1.898 local terms energy: -272.620192 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -71.467 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: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -784.747532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.747532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.747532 (E_RNA) where: Base-Base interactions energy: -521.559 where: short stacking energy: -239.833 Base-Backbone interact. energy: 0.954 local terms energy: -264.141960 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -61.313 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -69.414 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: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -770.371880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.371880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.371880 (E_RNA) where: Base-Base interactions energy: -524.087 where: short stacking energy: -240.636 Base-Backbone interact. energy: -1.693 local terms energy: -244.591924 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -57.727 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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -638.026696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.026696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.026696 (E_RNA) where: Base-Base interactions energy: -416.520 where: short stacking energy: -202.710 Base-Backbone interact. energy: -1.353 local terms energy: -220.153603 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -48.832 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: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -453.752401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.752401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.752401 (E_RNA) where: Base-Base interactions energy: -246.662 where: short stacking energy: -138.049 Base-Backbone interact. energy: -0.648 local terms energy: -206.442351 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -26.857 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: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -471.567506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.567506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.567506 (E_RNA) where: Base-Base interactions energy: -259.635 where: short stacking energy: -136.751 Base-Backbone interact. energy: -0.960 local terms energy: -210.972532 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -34.752 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: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -260.815713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.815713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.815713 (E_RNA) where: Base-Base interactions energy: -94.411 where: short stacking energy: -76.307 Base-Backbone interact. energy: 3.198 local terms energy: -169.602837 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: 19.097 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: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -235.968347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.968347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.968347 (E_RNA) where: Base-Base interactions energy: -95.790 where: short stacking energy: -76.359 Base-Backbone interact. energy: 1.098 local terms energy: -141.275541 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -970.361202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.361202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.361202 (E_RNA) where: Base-Base interactions energy: -656.872 where: short stacking energy: -306.005 Base-Backbone interact. energy: -0.421 local terms energy: -313.067505 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -57.391 flat angles C4'-P-C4' energy: -63.686 flat angles P-C4'-P energy: -47.306 tors. eta vs tors. theta energy: -93.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -941.787926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.787926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.787926 (E_RNA) where: Base-Base interactions energy: -617.291 where: short stacking energy: -296.715 Base-Backbone interact. energy: -1.484 local terms energy: -323.013075 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -56.739 flat angles C4'-P-C4' energy: -66.001 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -97.689 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -879.382520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.382520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.382520 (E_RNA) where: Base-Base interactions energy: -584.793 where: short stacking energy: -262.695 Base-Backbone interact. energy: -2.255 local terms energy: -292.334262 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -67.806 flat angles P-C4'-P energy: -48.630 tors. eta vs tors. theta energy: -73.159 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: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -779.390503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.390503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.390503 (E_RNA) where: Base-Base interactions energy: -516.869 where: short stacking energy: -229.632 Base-Backbone interact. energy: 0.055 local terms energy: -262.575922 where: bonds (distance) C4'-P energy: -65.461 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -60.869 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -58.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -745.784913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.784913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.784913 (E_RNA) where: Base-Base interactions energy: -494.423 where: short stacking energy: -217.061 Base-Backbone interact. energy: -1.728 local terms energy: -249.634665 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -57.606 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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -666.244762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.244762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.244762 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -187.642 Base-Backbone interact. energy: 0.015 local terms energy: -229.636199 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -49.689 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: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -458.434759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.434759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.434759 (E_RNA) where: Base-Base interactions energy: -243.524 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.740 local terms energy: -214.169908 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -30.117 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: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -422.279552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.279552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.279552 (E_RNA) where: Base-Base interactions energy: -223.067 where: short stacking energy: -124.949 Base-Backbone interact. energy: -1.229 local terms energy: -197.984019 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -250.801410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.801410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.801410 (E_RNA) where: Base-Base interactions energy: -82.136 where: short stacking energy: -61.350 Base-Backbone interact. energy: 1.700 local terms energy: -170.365737 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: 16.874 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: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -236.336851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.336851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.336851 (E_RNA) where: Base-Base interactions energy: -72.789 where: short stacking energy: -62.412 Base-Backbone interact. energy: -0.801 local terms energy: -162.747013 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: 12.669 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: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -972.261442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.261442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.261442 (E_RNA) where: Base-Base interactions energy: -650.496 where: short stacking energy: -296.046 Base-Backbone interact. energy: -1.159 local terms energy: -320.606040 where: bonds (distance) C4'-P energy: -59.161 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -65.891 flat angles P-C4'-P energy: -52.727 tors. eta vs tors. theta energy: -85.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -954.113132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.113132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.113132 (E_RNA) where: Base-Base interactions energy: -622.297 where: short stacking energy: -282.205 Base-Backbone interact. energy: -1.614 local terms energy: -330.202692 where: bonds (distance) C4'-P energy: -67.544 bonds (distance) P-C4' energy: -64.963 flat angles C4'-P-C4' energy: -64.892 flat angles P-C4'-P energy: -47.190 tors. eta vs tors. theta energy: -85.614 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: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -871.072038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.072038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.072038 (E_RNA) where: Base-Base interactions energy: -592.993 where: short stacking energy: -259.903 Base-Backbone interact. energy: -2.139 local terms energy: -275.940345 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -67.162 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: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -800.784002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.784002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.784002 (E_RNA) where: Base-Base interactions energy: -536.399 where: short stacking energy: -223.771 Base-Backbone interact. energy: -1.154 local terms energy: -263.230459 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -59.542 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -762.352357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.352357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.352357 (E_RNA) where: Base-Base interactions energy: -489.077 where: short stacking energy: -216.580 Base-Backbone interact. energy: -0.842 local terms energy: -272.433998 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -57.162 flat angles C4'-P-C4' energy: -68.744 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -57.106 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: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -628.944970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.944970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.944970 (E_RNA) where: Base-Base interactions energy: -373.830 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.886 local terms energy: -254.228656 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -65.497 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -46.311 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -509.572893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.572893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.572893 (E_RNA) where: Base-Base interactions energy: -292.814 where: short stacking energy: -149.620 Base-Backbone interact. energy: -0.279 local terms energy: -216.480517 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -54.990 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -27.871 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: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -417.802975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.802975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.802975 (E_RNA) where: Base-Base interactions energy: -232.246 where: short stacking energy: -110.460 Base-Backbone interact. energy: -0.793 local terms energy: -184.763717 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -275.099307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.099307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.099307 (E_RNA) where: Base-Base interactions energy: -99.685 where: short stacking energy: -90.834 Base-Backbone interact. energy: 0.588 local terms energy: -176.002469 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -55.100 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -8.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -238.086286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.086286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.086286 (E_RNA) where: Base-Base interactions energy: -90.869 where: short stacking energy: -53.036 Base-Backbone interact. energy: -1.232 local terms energy: -145.985070 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: 12.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -956.535836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.535836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.535836 (E_RNA) where: Base-Base interactions energy: -628.382 where: short stacking energy: -285.638 Base-Backbone interact. energy: -0.935 local terms energy: -327.218686 where: bonds (distance) C4'-P energy: -68.086 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -65.722 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -91.462 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: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -931.940374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.940374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.940374 (E_RNA) where: Base-Base interactions energy: -618.526 where: short stacking energy: -293.928 Base-Backbone interact. energy: -1.525 local terms energy: -311.889371 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -63.376 flat angles C4'-P-C4' energy: -65.584 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -92.405 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: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -887.079230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.079230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.079230 (E_RNA) where: Base-Base interactions energy: -586.537 where: short stacking energy: -253.920 Base-Backbone interact. energy: 2.540 local terms energy: -303.081807 where: bonds (distance) C4'-P energy: -58.537 bonds (distance) P-C4' energy: -64.268 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -40.165 tors. eta vs tors. theta energy: -81.625 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: 218 Temperature: 1.050000 Total energy: -803.061368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.061368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.061368 (E_RNA) where: Base-Base interactions energy: -534.484 where: short stacking energy: -226.664 Base-Backbone interact. energy: 0.183 local terms energy: -268.760154 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -67.584 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: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -662.339619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.339619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.339619 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -208.183 Base-Backbone interact. energy: -0.163 local terms energy: -248.483747 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -707.537035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.537035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.537035 (E_RNA) where: Base-Base interactions energy: -466.667 where: short stacking energy: -196.019 Base-Backbone interact. energy: 1.379 local terms energy: -242.249160 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -59.844 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -44.173 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: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -487.257622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.257622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.257622 (E_RNA) where: Base-Base interactions energy: -272.255 where: short stacking energy: -139.421 Base-Backbone interact. energy: -0.047 local terms energy: -214.955449 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -35.485 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -426.341714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.341714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.341714 (E_RNA) where: Base-Base interactions energy: -256.530 where: short stacking energy: -121.816 Base-Backbone interact. energy: 0.392 local terms energy: -170.203184 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -14.460 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: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -282.508613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.508613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.508613 (E_RNA) where: Base-Base interactions energy: -114.527 where: short stacking energy: -88.576 Base-Backbone interact. energy: -0.984 local terms energy: -166.998321 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -249.705185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.705185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.705185 (E_RNA) where: Base-Base interactions energy: -84.605 where: short stacking energy: -65.686 Base-Backbone interact. energy: 0.920 local terms energy: -166.020187 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: 7.041 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: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -968.241334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.241334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.241334 (E_RNA) where: Base-Base interactions energy: -633.787 where: short stacking energy: -290.943 Base-Backbone interact. energy: -1.245 local terms energy: -333.209640 where: bonds (distance) C4'-P energy: -62.463 bonds (distance) P-C4' energy: -66.697 flat angles C4'-P-C4' energy: -67.370 flat angles P-C4'-P energy: -50.653 tors. eta vs tors. theta energy: -86.027 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: 219 Temperature: 0.950000 Total energy: -883.918132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.918132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.918132 (E_RNA) where: Base-Base interactions energy: -592.647 where: short stacking energy: -254.148 Base-Backbone interact. energy: -1.181 local terms energy: -290.089849 where: bonds (distance) C4'-P energy: -58.750 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -49.124 tors. eta vs tors. theta energy: -73.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -917.494798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.494798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.494798 (E_RNA) where: Base-Base interactions energy: -606.334 where: short stacking energy: -278.515 Base-Backbone interact. energy: 0.295 local terms energy: -311.456018 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -57.278 flat angles C4'-P-C4' energy: -69.120 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -84.311 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -795.466958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.466958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.466958 (E_RNA) where: Base-Base interactions energy: -516.403 where: short stacking energy: -231.576 Base-Backbone interact. energy: -0.261 local terms energy: -278.803190 where: bonds (distance) C4'-P energy: -58.286 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -61.702 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -72.854 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: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -633.622159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.622159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.622159 (E_RNA) where: Base-Base interactions energy: -386.021 where: short stacking energy: -196.850 Base-Backbone interact. energy: -1.343 local terms energy: -246.258007 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -51.608 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: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -692.083328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.083328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.083328 (E_RNA) where: Base-Base interactions energy: -458.160 where: short stacking energy: -202.940 Base-Backbone interact. energy: -0.001 local terms energy: -233.922665 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -47.743 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: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -460.139322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.139322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.139322 (E_RNA) where: Base-Base interactions energy: -265.596 where: short stacking energy: -132.146 Base-Backbone interact. energy: -1.360 local terms energy: -193.183532 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -30.481 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: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -391.429670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.429670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.429670 (E_RNA) where: Base-Base interactions energy: -226.603 where: short stacking energy: -133.140 Base-Backbone interact. energy: -1.242 local terms energy: -163.584796 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -4.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -283.992324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.992324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.992324 (E_RNA) where: Base-Base interactions energy: -119.997 where: short stacking energy: -94.753 Base-Backbone interact. energy: -1.737 local terms energy: -162.258082 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: 6.541 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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -239.339605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.339605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.339605 (E_RNA) where: Base-Base interactions energy: -87.801 where: short stacking energy: -59.556 Base-Backbone interact. energy: -1.453 local terms energy: -150.086171 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: 9.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -971.464558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.464558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.464558 (E_RNA) where: Base-Base interactions energy: -655.258 where: short stacking energy: -294.572 Base-Backbone interact. energy: -1.951 local terms energy: -314.255576 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -64.882 flat angles C4'-P-C4' energy: -65.884 flat angles P-C4'-P energy: -45.949 tors. eta vs tors. theta energy: -86.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -892.785772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.785772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.785772 (E_RNA) where: Base-Base interactions energy: -614.152 where: short stacking energy: -256.055 Base-Backbone interact. energy: -0.554 local terms energy: -278.079788 where: bonds (distance) C4'-P energy: -62.519 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -68.413 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -63.248 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: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -894.579713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.579713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.579713 (E_RNA) where: Base-Base interactions energy: -611.439 where: short stacking energy: -275.772 Base-Backbone interact. energy: -2.116 local terms energy: -281.024150 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -85.746 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: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -782.412469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.412469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.412469 (E_RNA) where: Base-Base interactions energy: -517.424 where: short stacking energy: -233.147 Base-Backbone interact. energy: -0.028 local terms energy: -264.959728 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -59.998 flat angles C4'-P-C4' energy: -60.863 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -67.102 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: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -691.501127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.501127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.501127 (E_RNA) where: Base-Base interactions energy: -452.927 where: short stacking energy: -210.395 Base-Backbone interact. energy: -0.864 local terms energy: -237.710947 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -45.055 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: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -643.189244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.189244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.189244 (E_RNA) where: Base-Base interactions energy: -401.127 where: short stacking energy: -206.098 Base-Backbone interact. energy: -1.342 local terms energy: -240.720070 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -55.775 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: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -456.094912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.094912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.094912 (E_RNA) where: Base-Base interactions energy: -265.872 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.886 local terms energy: -189.336956 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -25.395 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: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -411.035783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.035783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.035783 (E_RNA) where: Base-Base interactions energy: -223.432 where: short stacking energy: -115.562 Base-Backbone interact. energy: -1.103 local terms energy: -186.500575 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -275.254932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.254932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.254932 (E_RNA) where: Base-Base interactions energy: -112.785 where: short stacking energy: -91.028 Base-Backbone interact. energy: 2.484 local terms energy: -164.954538 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -6.433 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: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -238.917539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.917539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.917539 (E_RNA) where: Base-Base interactions energy: -77.359 where: short stacking energy: -65.691 Base-Backbone interact. energy: 4.531 local terms energy: -166.089772 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: 7.981 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: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -989.601237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.601237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.601237 (E_RNA) where: Base-Base interactions energy: -678.845 where: short stacking energy: -303.299 Base-Backbone interact. energy: -2.086 local terms energy: -308.670213 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -69.381 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -88.615 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -905.216028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.216028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.216028 (E_RNA) where: Base-Base interactions energy: -602.896 where: short stacking energy: -246.451 Base-Backbone interact. energy: -0.447 local terms energy: -301.873793 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -69.756 flat angles P-C4'-P energy: -51.413 tors. eta vs tors. theta energy: -69.393 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: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -891.316797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.316797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.316797 (E_RNA) where: Base-Base interactions energy: -597.097 where: short stacking energy: -247.558 Base-Backbone interact. energy: -2.916 local terms energy: -291.303986 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -73.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -808.595023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.595023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.595023 (E_RNA) where: Base-Base interactions energy: -560.189 where: short stacking energy: -229.375 Base-Backbone interact. energy: -0.320 local terms energy: -248.085411 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -54.083 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: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -699.052877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.052877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.052877 (E_RNA) where: Base-Base interactions energy: -450.821 where: short stacking energy: -213.159 Base-Backbone interact. energy: -0.352 local terms energy: -247.879473 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -40.393 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -606.023467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.023467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.023467 (E_RNA) where: Base-Base interactions energy: -367.706 where: short stacking energy: -174.313 Base-Backbone interact. energy: -1.561 local terms energy: -236.756293 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -46.231 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -473.461787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.461787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.461787 (E_RNA) where: Base-Base interactions energy: -253.137 where: short stacking energy: -147.271 Base-Backbone interact. energy: -0.672 local terms energy: -219.653472 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -36.509 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -427.026640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.026640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.026640 (E_RNA) where: Base-Base interactions energy: -226.525 where: short stacking energy: -117.034 Base-Backbone interact. energy: -2.011 local terms energy: -198.490815 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -9.238 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: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -269.827654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.827654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.827654 (E_RNA) where: Base-Base interactions energy: -108.354 where: short stacking energy: -82.734 Base-Backbone interact. energy: -1.823 local terms energy: -159.651088 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -57.741 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: 2.257 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: 221 Temperature: 1.350000 Total energy: -256.050877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.050877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.050877 (E_RNA) where: Base-Base interactions energy: -91.587 where: short stacking energy: -64.412 Base-Backbone interact. energy: 1.253 local terms energy: -165.716278 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: 1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -961.403712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.403712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.403712 (E_RNA) where: Base-Base interactions energy: -667.675 where: short stacking energy: -295.207 Base-Backbone interact. energy: -0.064 local terms energy: -293.665294 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -55.885 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -83.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -892.265036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.265036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.265036 (E_RNA) where: Base-Base interactions energy: -588.977 where: short stacking energy: -265.471 Base-Backbone interact. energy: -1.457 local terms energy: -301.830598 where: bonds (distance) C4'-P energy: -59.547 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -65.475 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -73.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -902.363495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.363495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.363495 (E_RNA) where: Base-Base interactions energy: -599.548 where: short stacking energy: -272.602 Base-Backbone interact. energy: -0.243 local terms energy: -302.573030 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -49.194 tors. eta vs tors. theta energy: -82.314 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: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -794.291128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.291128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.291128 (E_RNA) where: Base-Base interactions energy: -526.505 where: short stacking energy: -217.419 Base-Backbone interact. energy: -0.756 local terms energy: -267.029704 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -68.358 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -56.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -669.250142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.250142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.250142 (E_RNA) where: Base-Base interactions energy: -423.780 where: short stacking energy: -202.978 Base-Backbone interact. energy: -0.579 local terms energy: -244.891041 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -57.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -638.764949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.764949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.764949 (E_RNA) where: Base-Base interactions energy: -383.109 where: short stacking energy: -198.758 Base-Backbone interact. energy: -0.328 local terms energy: -255.328361 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -63.469 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -456.912357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.912357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.912357 (E_RNA) where: Base-Base interactions energy: -235.008 where: short stacking energy: -112.954 Base-Backbone interact. energy: -0.507 local terms energy: -221.397320 where: bonds (distance) C4'-P energy: -55.882 bonds (distance) P-C4' energy: -62.342 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -27.720 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: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -423.819594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.819594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.819594 (E_RNA) where: Base-Base interactions energy: -217.345 where: short stacking energy: -118.858 Base-Backbone interact. energy: -0.690 local terms energy: -205.784739 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -61.549 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -297.209286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.209286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.209286 (E_RNA) where: Base-Base interactions energy: -118.817 where: short stacking energy: -91.966 Base-Backbone interact. energy: -0.921 local terms energy: -177.470882 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -247.874700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.874700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.874700 (E_RNA) where: Base-Base interactions energy: -86.935 where: short stacking energy: -72.949 Base-Backbone interact. energy: -1.401 local terms energy: -159.537946 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -2.964 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: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -971.803169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.803169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.803169 (E_RNA) where: Base-Base interactions energy: -644.039 where: short stacking energy: -291.242 Base-Backbone interact. energy: -1.951 local terms energy: -325.813517 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -65.716 flat angles C4'-P-C4' energy: -69.531 flat angles P-C4'-P energy: -44.726 tors. eta vs tors. theta energy: -84.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -933.172628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.172628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.172628 (E_RNA) where: Base-Base interactions energy: -614.781 where: short stacking energy: -298.823 Base-Backbone interact. energy: -0.311 local terms energy: -318.081110 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -61.135 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -48.535 tors. eta vs tors. theta energy: -92.039 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: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -874.017318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.017318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.017318 (E_RNA) where: Base-Base interactions energy: -589.035 where: short stacking energy: -249.730 Base-Backbone interact. energy: -1.483 local terms energy: -283.499619 where: bonds (distance) C4'-P energy: -57.661 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -77.796 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: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -796.152183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.152183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.152183 (E_RNA) where: Base-Base interactions energy: -527.286 where: short stacking energy: -237.046 Base-Backbone interact. energy: -0.256 local terms energy: -268.610399 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -60.248 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: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -661.153404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.153404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.153404 (E_RNA) where: Base-Base interactions energy: -432.451 where: short stacking energy: -199.420 Base-Backbone interact. energy: 2.413 local terms energy: -231.116061 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -57.589 flat angles P-C4'-P energy: -28.993 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: 223 Temperature: 1.150000 Total energy: -641.673475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.673475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.673475 (E_RNA) where: Base-Base interactions energy: -407.589 where: short stacking energy: -199.502 Base-Backbone interact. energy: -4.225 local terms energy: -229.859090 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -47.349 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: -505.466580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.466580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.466580 (E_RNA) where: Base-Base interactions energy: -281.622 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.817 local terms energy: -223.027204 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -51.450 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -39.417 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: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -438.233457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.233457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.233457 (E_RNA) where: Base-Base interactions energy: -253.261 where: short stacking energy: -124.572 Base-Backbone interact. energy: 0.226 local terms energy: -185.198180 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -13.383 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: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -267.945569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.945569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.945569 (E_RNA) where: Base-Base interactions energy: -88.134 where: short stacking energy: -82.628 Base-Backbone interact. energy: -0.552 local terms energy: -179.258703 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -59.091 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -257.888781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.888781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.888781 (E_RNA) where: Base-Base interactions energy: -87.381 where: short stacking energy: -77.728 Base-Backbone interact. energy: 0.375 local terms energy: -170.883127 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -10.718 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: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -967.760319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.760319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.760319 (E_RNA) where: Base-Base interactions energy: -652.081 where: short stacking energy: -278.942 Base-Backbone interact. energy: -0.748 local terms energy: -314.931821 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -64.778 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -84.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -936.829830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.829830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.829830 (E_RNA) where: Base-Base interactions energy: -636.036 where: short stacking energy: -286.141 Base-Backbone interact. energy: -0.707 local terms energy: -300.086968 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -58.353 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -87.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -881.235796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.235796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.235796 (E_RNA) where: Base-Base interactions energy: -611.112 where: short stacking energy: -249.381 Base-Backbone interact. energy: 1.004 local terms energy: -271.128218 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -63.751 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -68.733 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: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -783.950882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.950882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.950882 (E_RNA) where: Base-Base interactions energy: -523.608 where: short stacking energy: -244.845 Base-Backbone interact. energy: 0.327 local terms energy: -260.669675 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -65.340 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -62.408 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: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -689.414441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.414441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.414441 (E_RNA) where: Base-Base interactions energy: -443.319 where: short stacking energy: -203.663 Base-Backbone interact. energy: 0.276 local terms energy: -246.371232 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -53.631 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: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -628.374120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.374120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.374120 (E_RNA) where: Base-Base interactions energy: -383.676 where: short stacking energy: -186.546 Base-Backbone interact. energy: 1.968 local terms energy: -246.666261 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -46.317 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: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -471.699034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.699034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.699034 (E_RNA) where: Base-Base interactions energy: -256.415 where: short stacking energy: -130.142 Base-Backbone interact. energy: -0.157 local terms energy: -215.127455 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -30.065 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: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -426.536404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.536404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.536404 (E_RNA) where: Base-Base interactions energy: -208.914 where: short stacking energy: -114.965 Base-Backbone interact. energy: -1.335 local terms energy: -216.287196 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -57.953 flat angles P-C4'-P energy: -38.053 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -255.621783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.621783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.621783 (E_RNA) where: Base-Base interactions energy: -94.376 where: short stacking energy: -81.120 Base-Backbone interact. energy: 0.158 local terms energy: -161.403713 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -1.097 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: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -235.962479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.962479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.962479 (E_RNA) where: Base-Base interactions energy: -83.599 where: short stacking energy: -78.048 Base-Backbone interact. energy: -0.641 local terms energy: -151.722856 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: 5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -961.810842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.810842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.810842 (E_RNA) where: Base-Base interactions energy: -656.347 where: short stacking energy: -299.088 Base-Backbone interact. energy: 0.448 local terms energy: -305.912477 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -66.692 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -87.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -913.028861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.028861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.028861 (E_RNA) where: Base-Base interactions energy: -604.567 where: short stacking energy: -285.346 Base-Backbone interact. energy: -0.760 local terms energy: -307.701969 where: bonds (distance) C4'-P energy: -60.569 bonds (distance) P-C4' energy: -63.302 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -86.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -866.869940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.869940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.869940 (E_RNA) where: Base-Base interactions energy: -579.790 where: short stacking energy: -244.592 Base-Backbone interact. energy: -1.738 local terms energy: -285.341794 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -72.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -792.253484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.253484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.253484 (E_RNA) where: Base-Base interactions energy: -518.264 where: short stacking energy: -229.935 Base-Backbone interact. energy: -1.661 local terms energy: -272.328524 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -60.720 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -742.012486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.012486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.012486 (E_RNA) where: Base-Base interactions energy: -475.976 where: short stacking energy: -216.751 Base-Backbone interact. energy: 0.527 local terms energy: -266.563462 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -64.312 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: 225 Temperature: 1.150000 Total energy: -638.443175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.443175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.443175 (E_RNA) where: Base-Base interactions energy: -390.466 where: short stacking energy: -184.080 Base-Backbone interact. energy: -0.517 local terms energy: -247.460131 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -49.869 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: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -466.479887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.479887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.479887 (E_RNA) where: Base-Base interactions energy: -267.840 where: short stacking energy: -142.919 Base-Backbone interact. energy: -0.014 local terms energy: -198.625752 where: bonds (distance) C4'-P energy: -60.439 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -17.430 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: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -427.558104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.558104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.558104 (E_RNA) where: Base-Base interactions energy: -236.422 where: short stacking energy: -135.244 Base-Backbone interact. energy: 0.031 local terms energy: -191.166900 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -24.667 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: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -256.131064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.131064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.131064 (E_RNA) where: Base-Base interactions energy: -87.211 where: short stacking energy: -79.351 Base-Backbone interact. energy: 1.628 local terms energy: -170.547631 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -1.553 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: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -235.417480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.417480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.417480 (E_RNA) where: Base-Base interactions energy: -92.617 where: short stacking energy: -72.909 Base-Backbone interact. energy: 1.750 local terms energy: -144.550220 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: 2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -956.927427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.927427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.927427 (E_RNA) where: Base-Base interactions energy: -635.551 where: short stacking energy: -290.330 Base-Backbone interact. energy: 4.211 local terms energy: -325.587732 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -66.369 flat angles C4'-P-C4' energy: -61.394 flat angles P-C4'-P energy: -53.467 tors. eta vs tors. theta energy: -89.492 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: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -939.837701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.837701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.837701 (E_RNA) where: Base-Base interactions energy: -629.452 where: short stacking energy: -284.758 Base-Backbone interact. energy: -0.547 local terms energy: -309.838877 where: bonds (distance) C4'-P energy: -57.459 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -47.552 tors. eta vs tors. theta energy: -80.266 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: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -900.445154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.445154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.445154 (E_RNA) where: Base-Base interactions energy: -616.396 where: short stacking energy: -273.275 Base-Backbone interact. energy: -2.146 local terms energy: -281.902759 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -69.860 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -76.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -819.562133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.562133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.562133 (E_RNA) where: Base-Base interactions energy: -544.802 where: short stacking energy: -243.095 Base-Backbone interact. energy: -1.361 local terms energy: -273.398937 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -69.979 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -62.220 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: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -683.545207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.545207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.545207 (E_RNA) where: Base-Base interactions energy: -447.185 where: short stacking energy: -195.820 Base-Backbone interact. energy: -0.202 local terms energy: -236.158250 where: bonds (distance) C4'-P energy: -59.415 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -36.753 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: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -623.826845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.826845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.826845 (E_RNA) where: Base-Base interactions energy: -370.420 where: short stacking energy: -186.483 Base-Backbone interact. energy: -0.795 local terms energy: -252.611534 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -487.810515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.810515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.810515 (E_RNA) where: Base-Base interactions energy: -286.207 where: short stacking energy: -166.232 Base-Backbone interact. energy: 1.148 local terms energy: -202.751984 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -27.173 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: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -456.615486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.615486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.615486 (E_RNA) where: Base-Base interactions energy: -247.296 where: short stacking energy: -137.071 Base-Backbone interact. energy: -0.051 local terms energy: -209.269131 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -59.841 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -25.180 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: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -268.687492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.687492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.687492 (E_RNA) where: Base-Base interactions energy: -113.746 where: short stacking energy: -66.192 Base-Backbone interact. energy: -0.517 local terms energy: -154.424320 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: 5.147 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: 226 Temperature: 1.350000 Total energy: -250.822914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.822914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.822914 (E_RNA) where: Base-Base interactions energy: -86.265 where: short stacking energy: -73.566 Base-Backbone interact. energy: -1.018 local terms energy: -163.539331 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -21.201 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: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -965.658313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.658313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.658313 (E_RNA) where: Base-Base interactions energy: -653.486 where: short stacking energy: -303.102 Base-Backbone interact. energy: 0.712 local terms energy: -312.884753 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -57.014 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -48.172 tors. eta vs tors. theta energy: -86.640 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: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -941.695075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.695075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.695075 (E_RNA) where: Base-Base interactions energy: -631.282 where: short stacking energy: -284.405 Base-Backbone interact. energy: -1.241 local terms energy: -309.172242 where: bonds (distance) C4'-P energy: -58.132 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -63.606 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -87.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -882.996720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.996720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.996720 (E_RNA) where: Base-Base interactions energy: -592.369 where: short stacking energy: -264.131 Base-Backbone interact. energy: -0.623 local terms energy: -290.004714 where: bonds (distance) C4'-P energy: -57.823 bonds (distance) P-C4' energy: -59.715 flat angles C4'-P-C4' energy: -59.309 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -80.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -812.546638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.546638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.546638 (E_RNA) where: Base-Base interactions energy: -555.639 where: short stacking energy: -247.104 Base-Backbone interact. energy: -1.732 local terms energy: -255.176151 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -44.232 tors. eta vs tors. theta energy: -64.160 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: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -694.830676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.830676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.830676 (E_RNA) where: Base-Base interactions energy: -453.120 where: short stacking energy: -190.734 Base-Backbone interact. energy: 0.203 local terms energy: -241.913428 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -632.490895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.490895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.490895 (E_RNA) where: Base-Base interactions energy: -388.291 where: short stacking energy: -189.569 Base-Backbone interact. energy: -1.156 local terms energy: -243.043333 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -468.026699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.026699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.026699 (E_RNA) where: Base-Base interactions energy: -258.476 where: short stacking energy: -136.932 Base-Backbone interact. energy: 1.771 local terms energy: -211.321578 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -59.259 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -21.576 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -439.294945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.294945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.294945 (E_RNA) where: Base-Base interactions energy: -244.417 where: short stacking energy: -143.542 Base-Backbone interact. energy: -0.771 local terms energy: -194.107479 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -26.964 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -286.853276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.853276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.853276 (E_RNA) where: Base-Base interactions energy: -109.851 where: short stacking energy: -59.536 Base-Backbone interact. energy: -1.509 local terms energy: -175.493763 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: 0.512 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: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -242.623056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.623056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.623056 (E_RNA) where: Base-Base interactions energy: -87.913 where: short stacking energy: -86.052 Base-Backbone interact. energy: 0.618 local terms energy: -155.328016 where: bonds (distance) C4'-P energy: -52.896 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: 1.234 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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -967.156894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.156894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.156894 (E_RNA) where: Base-Base interactions energy: -645.589 where: short stacking energy: -289.008 Base-Backbone interact. energy: -0.727 local terms energy: -320.840783 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -59.137 flat angles C4'-P-C4' energy: -66.519 flat angles P-C4'-P energy: -50.244 tors. eta vs tors. theta energy: -89.050 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -958.911308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.911308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.911308 (E_RNA) where: Base-Base interactions energy: -657.823 where: short stacking energy: -296.499 Base-Backbone interact. energy: -0.972 local terms energy: -300.116412 where: bonds (distance) C4'-P energy: -61.094 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -80.079 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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -888.938017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.938017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.938017 (E_RNA) where: Base-Base interactions energy: -603.832 where: short stacking energy: -250.190 Base-Backbone interact. energy: -0.977 local terms energy: -284.128873 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -65.245 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -77.728 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: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -787.515777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.515777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.515777 (E_RNA) where: Base-Base interactions energy: -515.884 where: short stacking energy: -232.839 Base-Backbone interact. energy: -0.950 local terms energy: -270.681680 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -67.041 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -61.484 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: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -667.319115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.319115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.319115 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -180.635 Base-Backbone interact. energy: 0.818 local terms energy: -242.342039 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -627.723749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.723749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.723749 (E_RNA) where: Base-Base interactions energy: -411.663 where: short stacking energy: -186.923 Base-Backbone interact. energy: -2.063 local terms energy: -213.997466 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -37.353 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: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -566.397848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.397848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397848 (E_RNA) where: Base-Base interactions energy: -345.340 where: short stacking energy: -173.569 Base-Backbone interact. energy: -1.317 local terms energy: -219.740851 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -33.016 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: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -421.887114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.887114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.887114 (E_RNA) where: Base-Base interactions energy: -229.899 where: short stacking energy: -117.200 Base-Backbone interact. energy: -1.683 local terms energy: -190.305607 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -263.906460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.906460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.906460 (E_RNA) where: Base-Base interactions energy: -86.348 where: short stacking energy: -79.143 Base-Backbone interact. energy: -1.616 local terms energy: -175.942749 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: 3.656 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: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -239.667477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.667477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.667477 (E_RNA) where: Base-Base interactions energy: -88.694 where: short stacking energy: -80.779 Base-Backbone interact. energy: 0.059 local terms energy: -151.032220 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -5.012 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: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -962.266155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.266155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.266155 (E_RNA) where: Base-Base interactions energy: -637.567 where: short stacking energy: -298.768 Base-Backbone interact. energy: -0.700 local terms energy: -323.999098 where: bonds (distance) C4'-P energy: -63.079 bonds (distance) P-C4' energy: -60.997 flat angles C4'-P-C4' energy: -61.357 flat angles P-C4'-P energy: -47.845 tors. eta vs tors. theta energy: -90.721 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: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -942.905839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.905839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.905839 (E_RNA) where: Base-Base interactions energy: -643.150 where: short stacking energy: -280.518 Base-Backbone interact. energy: -0.763 local terms energy: -298.991894 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -59.359 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -89.696 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: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -900.313830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.313830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.313830 (E_RNA) where: Base-Base interactions energy: -592.629 where: short stacking energy: -275.754 Base-Backbone interact. energy: -1.490 local terms energy: -306.195300 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -59.169 flat angles C4'-P-C4' energy: -64.771 flat angles P-C4'-P energy: -44.803 tors. eta vs tors. theta energy: -82.665 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: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -782.227481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.227481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.227481 (E_RNA) where: Base-Base interactions energy: -511.460 where: short stacking energy: -217.134 Base-Backbone interact. energy: 0.636 local terms energy: -271.404074 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -63.345 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -47.120 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -651.896868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.896868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.896868 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -197.248 Base-Backbone interact. energy: 0.811 local terms energy: -226.195411 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -43.852 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: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -543.742645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.742645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.742645 (E_RNA) where: Base-Base interactions energy: -314.065 where: short stacking energy: -183.334 Base-Backbone interact. energy: 0.123 local terms energy: -229.800428 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -39.942 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -580.545881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.545881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.545881 (E_RNA) where: Base-Base interactions energy: -364.556 where: short stacking energy: -174.322 Base-Backbone interact. energy: 4.025 local terms energy: -220.015688 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -400.368196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.368196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.368196 (E_RNA) where: Base-Base interactions energy: -204.571 where: short stacking energy: -100.975 Base-Backbone interact. energy: -1.062 local terms energy: -194.734859 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -4.364 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: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -254.965252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.965252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.965252 (E_RNA) where: Base-Base interactions energy: -80.022 where: short stacking energy: -71.930 Base-Backbone interact. energy: 0.488 local terms energy: -175.430788 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: 7.387 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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -227.924058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.924058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.924058 (E_RNA) where: Base-Base interactions energy: -63.673 where: short stacking energy: -64.038 Base-Backbone interact. energy: 4.686 local terms energy: -168.936878 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -4.819 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: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -970.853654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.853654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.853654 (E_RNA) where: Base-Base interactions energy: -654.715 where: short stacking energy: -291.931 Base-Backbone interact. energy: -1.281 local terms energy: -314.857429 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -63.731 flat angles C4'-P-C4' energy: -68.516 flat angles P-C4'-P energy: -43.875 tors. eta vs tors. theta energy: -86.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -905.703260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.703260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.703260 (E_RNA) where: Base-Base interactions energy: -599.290 where: short stacking energy: -270.603 Base-Backbone interact. energy: -1.053 local terms energy: -305.360563 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -64.381 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -77.860 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: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -871.087123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.087123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.087123 (E_RNA) where: Base-Base interactions energy: -576.213 where: short stacking energy: -253.747 Base-Backbone interact. energy: 0.942 local terms energy: -295.816432 where: bonds (distance) C4'-P energy: -60.730 bonds (distance) P-C4' energy: -60.261 flat angles C4'-P-C4' energy: -61.985 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -74.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -783.629027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.629027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.629027 (E_RNA) where: Base-Base interactions energy: -516.633 where: short stacking energy: -234.235 Base-Backbone interact. energy: -1.058 local terms energy: -265.937772 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -64.301 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -641.097622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.097622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.097622 (E_RNA) where: Base-Base interactions energy: -413.621 where: short stacking energy: -190.698 Base-Backbone interact. energy: -1.502 local terms energy: -225.973763 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -56.236 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -37.811 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -533.508560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.508560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.508560 (E_RNA) where: Base-Base interactions energy: -303.784 where: short stacking energy: -157.263 Base-Backbone interact. energy: -1.067 local terms energy: -228.658481 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -559.070862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.070862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.070862 (E_RNA) where: Base-Base interactions energy: -322.879 where: short stacking energy: -147.854 Base-Backbone interact. energy: 0.245 local terms energy: -236.436330 where: bonds (distance) C4'-P energy: -63.815 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -40.479 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -379.421714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.421714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.421714 (E_RNA) where: Base-Base interactions energy: -206.650 where: short stacking energy: -101.705 Base-Backbone interact. energy: -2.674 local terms energy: -170.098430 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -4.522 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: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -256.574537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.574537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.574537 (E_RNA) where: Base-Base interactions energy: -91.571 where: short stacking energy: -68.735 Base-Backbone interact. energy: 2.512 local terms energy: -167.515400 where: bonds (distance) C4'-P energy: -55.374 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: 7.205 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: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -250.686240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.686240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.686240 (E_RNA) where: Base-Base interactions energy: -95.348 where: short stacking energy: -89.688 Base-Backbone interact. energy: 3.122 local terms energy: -158.460470 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -28.941 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: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -960.609426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.609426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.609426 (E_RNA) where: Base-Base interactions energy: -656.593 where: short stacking energy: -286.787 Base-Backbone interact. energy: -0.876 local terms energy: -303.141199 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -66.851 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -82.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -915.114484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.114484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.114484 (E_RNA) where: Base-Base interactions energy: -614.813 where: short stacking energy: -281.527 Base-Backbone interact. energy: -1.036 local terms energy: -299.265228 where: bonds (distance) C4'-P energy: -56.688 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -85.305 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: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -911.926534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.926534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.926534 (E_RNA) where: Base-Base interactions energy: -611.976 where: short stacking energy: -271.937 Base-Backbone interact. energy: -2.126 local terms energy: -297.823733 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -88.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -799.215650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.215650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.215650 (E_RNA) where: Base-Base interactions energy: -538.750 where: short stacking energy: -250.600 Base-Backbone interact. energy: -0.621 local terms energy: -259.845216 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -65.408 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: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -616.864473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.864473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.864473 (E_RNA) where: Base-Base interactions energy: -404.486 where: short stacking energy: -175.539 Base-Backbone interact. energy: -0.722 local terms energy: -211.656498 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -56.130 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -31.097 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: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -570.484909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.484909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.484909 (E_RNA) where: Base-Base interactions energy: -336.997 where: short stacking energy: -144.499 Base-Backbone interact. energy: -0.885 local terms energy: -232.602152 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -61.192 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -529.001103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.001103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.001103 (E_RNA) where: Base-Base interactions energy: -314.194 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.866 local terms energy: -213.941345 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -27.528 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: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -405.117004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.117004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.117004 (E_RNA) where: Base-Base interactions energy: -220.270 where: short stacking energy: -119.313 Base-Backbone interact. energy: -0.105 local terms energy: -184.741402 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -13.236 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: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -273.609928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.609928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.609928 (E_RNA) where: Base-Base interactions energy: -125.165 where: short stacking energy: -83.367 Base-Backbone interact. energy: -1.757 local terms energy: -146.687504 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -226.454320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.454320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.454320 (E_RNA) where: Base-Base interactions energy: -64.220 where: short stacking energy: -53.401 Base-Backbone interact. energy: -1.856 local terms energy: -160.378140 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: 9.077 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: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -945.467744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.467744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.467744 (E_RNA) where: Base-Base interactions energy: -634.628 where: short stacking energy: -272.910 Base-Backbone interact. energy: -2.198 local terms energy: -308.641478 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -65.912 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -85.926 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: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -935.739485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.739485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.739485 (E_RNA) where: Base-Base interactions energy: -628.309 where: short stacking energy: -265.995 Base-Backbone interact. energy: -1.820 local terms energy: -305.611199 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -60.873 flat angles C4'-P-C4' energy: -65.139 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -82.641 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: -832.780041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.780041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.780041 (E_RNA) where: Base-Base interactions energy: -555.225 where: short stacking energy: -237.797 Base-Backbone interact. energy: -1.428 local terms energy: -276.126936 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -61.522 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -64.198 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: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -898.616576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.616576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.616576 (E_RNA) where: Base-Base interactions energy: -623.314 where: short stacking energy: -274.849 Base-Backbone interact. energy: 2.528 local terms energy: -277.831017 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -74.596 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: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -669.331849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.331849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.331849 (E_RNA) where: Base-Base interactions energy: -396.804 where: short stacking energy: -201.502 Base-Backbone interact. energy: -0.690 local terms energy: -271.838209 where: bonds (distance) C4'-P energy: -62.184 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -53.021 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: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -576.796871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796871 (E_RNA) where: Base-Base interactions energy: -367.016 where: short stacking energy: -181.581 Base-Backbone interact. energy: -1.233 local terms energy: -208.547416 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -38.111 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: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -523.820326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.820326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.820326 (E_RNA) where: Base-Base interactions energy: -307.183 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.572 local terms energy: -216.064781 where: bonds (distance) C4'-P energy: -58.919 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -56.195 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -32.284 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: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -430.966048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.966048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.966048 (E_RNA) where: Base-Base interactions energy: -238.587 where: short stacking energy: -138.037 Base-Backbone interact. energy: -2.054 local terms energy: -190.325137 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -24.170 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: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -274.709067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.709067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.709067 (E_RNA) where: Base-Base interactions energy: -121.952 where: short stacking energy: -85.940 Base-Backbone interact. energy: 1.127 local terms energy: -153.884515 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -6.708 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: 232 Temperature: 1.350000 Total energy: -246.252804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.252804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.252804 (E_RNA) where: Base-Base interactions energy: -76.668 where: short stacking energy: -63.902 Base-Backbone interact. energy: 0.555 local terms energy: -170.140373 where: bonds (distance) C4'-P energy: -51.713 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: 3.967 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: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -938.796015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.796015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.796015 (E_RNA) where: Base-Base interactions energy: -625.536 where: short stacking energy: -274.130 Base-Backbone interact. energy: -0.353 local terms energy: -312.907039 where: bonds (distance) C4'-P energy: -59.902 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -67.868 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -89.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -941.747201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.747201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.747201 (E_RNA) where: Base-Base interactions energy: -626.340 where: short stacking energy: -261.431 Base-Backbone interact. energy: -1.423 local terms energy: -313.983560 where: bonds (distance) C4'-P energy: -57.412 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -47.031 tors. eta vs tors. theta energy: -84.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -844.492888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.492888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.492888 (E_RNA) where: Base-Base interactions energy: -570.256 where: short stacking energy: -246.261 Base-Backbone interact. energy: -0.134 local terms energy: -274.102108 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -68.094 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: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -879.363057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.363057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.363057 (E_RNA) where: Base-Base interactions energy: -607.550 where: short stacking energy: -252.644 Base-Backbone interact. energy: -1.793 local terms energy: -270.020337 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -44.905 tors. eta vs tors. theta energy: -75.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -648.543640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.543640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.543640 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -173.600 Base-Backbone interact. energy: 0.081 local terms energy: -222.833823 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -35.748 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: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -622.442707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.442707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.442707 (E_RNA) where: Base-Base interactions energy: -407.271 where: short stacking energy: -179.932 Base-Backbone interact. energy: -2.909 local terms energy: -212.262354 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -571.632265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.632265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.632265 (E_RNA) where: Base-Base interactions energy: -338.199 where: short stacking energy: -185.999 Base-Backbone interact. energy: -2.897 local terms energy: -230.536505 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -42.326 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: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -441.378693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.378693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.378693 (E_RNA) where: Base-Base interactions energy: -228.983 where: short stacking energy: -111.432 Base-Backbone interact. energy: 0.283 local terms energy: -212.678805 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -65.161 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -23.651 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: 233 Temperature: 1.300000 Total energy: -255.902492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.902492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.902492 (E_RNA) where: Base-Base interactions energy: -107.476 where: short stacking energy: -102.088 Base-Backbone interact. energy: -0.817 local terms energy: -147.609379 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: 2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -265.186868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.186868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.186868 (E_RNA) where: Base-Base interactions energy: -112.318 where: short stacking energy: -61.831 Base-Backbone interact. energy: -4.036 local terms energy: -148.832504 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -58.065 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: 9.839 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: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -976.042410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.042410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.042410 (E_RNA) where: Base-Base interactions energy: -654.637 where: short stacking energy: -306.191 Base-Backbone interact. energy: -2.208 local terms energy: -319.197264 where: bonds (distance) C4'-P energy: -59.871 bonds (distance) P-C4' energy: -65.191 flat angles C4'-P-C4' energy: -65.736 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -88.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -951.946013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.946013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.946013 (E_RNA) where: Base-Base interactions energy: -655.694 where: short stacking energy: -286.856 Base-Backbone interact. energy: -0.171 local terms energy: -296.081267 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -82.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -892.222594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.222594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.222594 (E_RNA) where: Base-Base interactions energy: -603.938 where: short stacking energy: -274.230 Base-Backbone interact. energy: -1.198 local terms energy: -287.086461 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -61.830 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -72.099 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: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -826.729042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.729042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.729042 (E_RNA) where: Base-Base interactions energy: -554.819 where: short stacking energy: -248.358 Base-Backbone interact. energy: -1.516 local terms energy: -270.394292 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -57.806 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -71.792 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: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -712.159196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.159196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.159196 (E_RNA) where: Base-Base interactions energy: -466.253 where: short stacking energy: -226.175 Base-Backbone interact. energy: 5.721 local terms energy: -251.627283 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -56.556 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: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -649.542867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.542867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.542867 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -172.150 Base-Backbone interact. energy: 2.533 local terms energy: -235.787174 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -46.339 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: 234 Temperature: 1.200000 Total energy: -563.636661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.636661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.636661 (E_RNA) where: Base-Base interactions energy: -332.683 where: short stacking energy: -172.581 Base-Backbone interact. energy: 0.373 local terms energy: -231.326848 where: bonds (distance) C4'-P energy: -54.772 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -42.325 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: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -417.510773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.510773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.510773 (E_RNA) where: Base-Base interactions energy: -214.531 where: short stacking energy: -118.826 Base-Backbone interact. energy: -0.222 local terms energy: -202.758081 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -18.962 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: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -256.116309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.116309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.116309 (E_RNA) where: Base-Base interactions energy: -83.739 where: short stacking energy: -59.416 Base-Backbone interact. energy: -2.425 local terms energy: -169.952493 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: 5.071 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: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -245.591568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.591568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.591568 (E_RNA) where: Base-Base interactions energy: -78.434 where: short stacking energy: -60.363 Base-Backbone interact. energy: 0.064 local terms energy: -167.221631 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -59.658 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: 1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -957.481458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.481458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.481458 (E_RNA) where: Base-Base interactions energy: -647.712 where: short stacking energy: -292.676 Base-Backbone interact. energy: -1.484 local terms energy: -308.285644 where: bonds (distance) C4'-P energy: -61.394 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -82.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -954.774092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.774092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.774092 (E_RNA) where: Base-Base interactions energy: -641.908 where: short stacking energy: -291.075 Base-Backbone interact. energy: -0.751 local terms energy: -312.115199 where: bonds (distance) C4'-P energy: -58.920 bonds (distance) P-C4' energy: -61.924 flat angles C4'-P-C4' energy: -68.165 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -82.055 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: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -910.668415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.668415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.668415 (E_RNA) where: Base-Base interactions energy: -621.232 where: short stacking energy: -276.821 Base-Backbone interact. energy: -0.995 local terms energy: -288.441352 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -62.108 flat angles P-C4'-P energy: -43.220 tors. eta vs tors. theta energy: -76.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -810.717341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.717341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.717341 (E_RNA) where: Base-Base interactions energy: -547.509 where: short stacking energy: -233.032 Base-Backbone interact. energy: -1.026 local terms energy: -262.182320 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -68.462 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: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -657.254048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.254048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.254048 (E_RNA) where: Base-Base interactions energy: -423.536 where: short stacking energy: -193.783 Base-Backbone interact. energy: 1.474 local terms energy: -235.191613 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -683.863654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.863654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.863654 (E_RNA) where: Base-Base interactions energy: -413.698 where: short stacking energy: -200.593 Base-Backbone interact. energy: -0.888 local terms energy: -269.278059 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -53.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -509.951641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.951641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.951641 (E_RNA) where: Base-Base interactions energy: -294.393 where: short stacking energy: -151.270 Base-Backbone interact. energy: 2.050 local terms energy: -217.609174 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -34.624 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: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -421.945648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.945648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.945648 (E_RNA) where: Base-Base interactions energy: -228.234 where: short stacking energy: -114.918 Base-Backbone interact. energy: 0.057 local terms energy: -193.768974 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -26.020 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -251.015588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.015588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.015588 (E_RNA) where: Base-Base interactions energy: -96.544 where: short stacking energy: -71.548 Base-Backbone interact. energy: 0.602 local terms energy: -155.073915 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: 3.881 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -239.764984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.764984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.764984 (E_RNA) where: Base-Base interactions energy: -81.600 where: short stacking energy: -77.691 Base-Backbone interact. energy: 1.113 local terms energy: -159.278085 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: 7.044 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: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -959.037536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.037536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.037536 (E_RNA) where: Base-Base interactions energy: -654.024 where: short stacking energy: -292.646 Base-Backbone interact. energy: -0.357 local terms energy: -304.655985 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -60.634 flat angles C4'-P-C4' energy: -69.260 flat angles P-C4'-P energy: -46.833 tors. eta vs tors. theta energy: -77.104 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: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -919.106451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.106451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.106451 (E_RNA) where: Base-Base interactions energy: -619.179 where: short stacking energy: -295.638 Base-Backbone interact. energy: -0.272 local terms energy: -299.656222 where: bonds (distance) C4'-P energy: -57.248 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -81.654 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: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -923.362609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.362609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.362609 (E_RNA) where: Base-Base interactions energy: -615.781 where: short stacking energy: -276.007 Base-Backbone interact. energy: -3.332 local terms energy: -304.249642 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -63.255 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -83.833 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: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -771.786247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.786247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.786247 (E_RNA) where: Base-Base interactions energy: -498.821 where: short stacking energy: -230.580 Base-Backbone interact. energy: -1.653 local terms energy: -271.311891 where: bonds (distance) C4'-P energy: -57.929 bonds (distance) P-C4' energy: -56.401 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -62.513 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: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -740.510205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.510205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.510205 (E_RNA) where: Base-Base interactions energy: -465.295 where: short stacking energy: -224.322 Base-Backbone interact. energy: -1.473 local terms energy: -273.742323 where: bonds (distance) C4'-P energy: -57.015 bonds (distance) P-C4' energy: -62.247 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -69.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -613.824674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.824674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.824674 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -155.749 Base-Backbone interact. energy: -2.830 local terms energy: -205.998114 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -27.390 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: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -525.437668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.437668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.437668 (E_RNA) where: Base-Base interactions energy: -302.321 where: short stacking energy: -151.167 Base-Backbone interact. energy: 0.394 local terms energy: -223.510665 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -25.300 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: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -420.373496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.373496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.373496 (E_RNA) where: Base-Base interactions energy: -230.662 where: short stacking energy: -122.078 Base-Backbone interact. energy: -0.777 local terms energy: -188.933974 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -251.278720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.278720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.278720 (E_RNA) where: Base-Base interactions energy: -85.121 where: short stacking energy: -75.016 Base-Backbone interact. energy: 4.361 local terms energy: -170.518838 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: 5.031 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: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -238.107928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.107928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.107928 (E_RNA) where: Base-Base interactions energy: -93.848 where: short stacking energy: -70.065 Base-Backbone interact. energy: 0.076 local terms energy: -144.336242 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: 14.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -962.228129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.228129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.228129 (E_RNA) where: Base-Base interactions energy: -650.949 where: short stacking energy: -300.531 Base-Backbone interact. energy: -0.776 local terms energy: -310.503967 where: bonds (distance) C4'-P energy: -57.264 bonds (distance) P-C4' energy: -62.182 flat angles C4'-P-C4' energy: -67.680 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -79.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -928.169571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.169571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.169571 (E_RNA) where: Base-Base interactions energy: -645.507 where: short stacking energy: -275.086 Base-Backbone interact. energy: 3.807 local terms energy: -286.469237 where: bonds (distance) C4'-P energy: -59.157 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -57.827 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -76.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -857.403630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.403630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.403630 (E_RNA) where: Base-Base interactions energy: -579.879 where: short stacking energy: -258.602 Base-Backbone interact. energy: -1.063 local terms energy: -276.461369 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -48.066 tors. eta vs tors. theta energy: -76.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -801.739584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.739584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.739584 (E_RNA) where: Base-Base interactions energy: -540.858 where: short stacking energy: -241.731 Base-Backbone interact. energy: 0.100 local terms energy: -260.980752 where: bonds (distance) C4'-P energy: -56.789 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -57.486 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: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -717.873524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.873524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.873524 (E_RNA) where: Base-Base interactions energy: -445.858 where: short stacking energy: -195.811 Base-Backbone interact. energy: 1.553 local terms energy: -273.568924 where: bonds (distance) C4'-P energy: -58.267 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -68.416 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -59.417 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: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -654.129801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.129801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.129801 (E_RNA) where: Base-Base interactions energy: -420.911 where: short stacking energy: -164.021 Base-Backbone interact. energy: -1.304 local terms energy: -231.914433 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -37.296 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: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -511.019766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.019766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.019766 (E_RNA) where: Base-Base interactions energy: -299.162 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.787 local terms energy: -211.070707 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -444.734134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.734134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.734134 (E_RNA) where: Base-Base interactions energy: -251.684 where: short stacking energy: -124.122 Base-Backbone interact. energy: 0.988 local terms energy: -194.037717 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -24.874 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: 237 Temperature: 1.300000 Total energy: -261.924959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.924959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.924959 (E_RNA) where: Base-Base interactions energy: -86.783 where: short stacking energy: -81.164 Base-Backbone interact. energy: 0.509 local terms energy: -175.650747 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -61.251 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: 10.061 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -250.252248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.252248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.252248 (E_RNA) where: Base-Base interactions energy: -95.419 where: short stacking energy: -74.251 Base-Backbone interact. energy: 4.967 local terms energy: -159.800708 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: 10.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -946.736624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.736624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.736624 (E_RNA) where: Base-Base interactions energy: -632.291 where: short stacking energy: -283.446 Base-Backbone interact. energy: -2.470 local terms energy: -311.976059 where: bonds (distance) C4'-P energy: -58.994 bonds (distance) P-C4' energy: -60.644 flat angles C4'-P-C4' energy: -64.319 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -81.949 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: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -950.777825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.777825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.777825 (E_RNA) where: Base-Base interactions energy: -644.022 where: short stacking energy: -278.173 Base-Backbone interact. energy: -2.259 local terms energy: -304.496824 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -64.057 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -84.554 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: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -880.802491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.802491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.802491 (E_RNA) where: Base-Base interactions energy: -584.974 where: short stacking energy: -274.529 Base-Backbone interact. energy: -1.725 local terms energy: -294.103535 where: bonds (distance) C4'-P energy: -59.440 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -62.778 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -80.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -811.258485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.258485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.258485 (E_RNA) where: Base-Base interactions energy: -543.033 where: short stacking energy: -244.166 Base-Backbone interact. energy: 0.526 local terms energy: -268.751123 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -62.877 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -70.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -749.853008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.853008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.853008 (E_RNA) where: Base-Base interactions energy: -486.161 where: short stacking energy: -231.433 Base-Backbone interact. energy: 2.046 local terms energy: -265.737882 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -66.601 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: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -611.836772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.836772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.836772 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -185.651 Base-Backbone interact. energy: -0.960 local terms energy: -225.195366 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -42.919 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: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -562.922151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.922151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.922151 (E_RNA) where: Base-Base interactions energy: -357.247 where: short stacking energy: -171.210 Base-Backbone interact. energy: -1.150 local terms energy: -204.524424 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -464.761784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.761784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.761784 (E_RNA) where: Base-Base interactions energy: -266.262 where: short stacking energy: -155.428 Base-Backbone interact. energy: 2.140 local terms energy: -200.639166 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -33.819 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: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -286.326390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.326390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.326390 (E_RNA) where: Base-Base interactions energy: -132.155 where: short stacking energy: -95.448 Base-Backbone interact. energy: -1.107 local terms energy: -153.064597 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -26.347 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: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -233.321692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.321692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.321692 (E_RNA) where: Base-Base interactions energy: -73.032 where: short stacking energy: -66.825 Base-Backbone interact. energy: -1.143 local terms energy: -159.146967 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: 2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -951.705151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.705151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.705151 (E_RNA) where: Base-Base interactions energy: -630.739 where: short stacking energy: -272.852 Base-Backbone interact. energy: -2.386 local terms energy: -318.580647 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -70.607 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -82.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -969.500300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.500300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.500300 (E_RNA) where: Base-Base interactions energy: -658.707 where: short stacking energy: -293.763 Base-Backbone interact. energy: 0.155 local terms energy: -310.948228 where: bonds (distance) C4'-P energy: -58.696 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -64.211 flat angles P-C4'-P energy: -51.480 tors. eta vs tors. theta energy: -81.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -866.564347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.564347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.564347 (E_RNA) where: Base-Base interactions energy: -553.157 where: short stacking energy: -256.375 Base-Backbone interact. energy: -0.706 local terms energy: -312.700930 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -65.996 flat angles C4'-P-C4' energy: -68.641 flat angles P-C4'-P energy: -45.168 tors. eta vs tors. theta energy: -77.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -796.257973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.257973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.257973 (E_RNA) where: Base-Base interactions energy: -537.964 where: short stacking energy: -248.533 Base-Backbone interact. energy: -0.530 local terms energy: -257.764317 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -72.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -756.867312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.867312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.867312 (E_RNA) where: Base-Base interactions energy: -480.840 where: short stacking energy: -224.298 Base-Backbone interact. energy: -1.318 local terms energy: -274.709790 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -74.392 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: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -633.685078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.685078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.685078 (E_RNA) where: Base-Base interactions energy: -396.826 where: short stacking energy: -166.513 Base-Backbone interact. energy: -4.173 local terms energy: -232.685687 where: bonds (distance) C4'-P energy: -58.911 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -35.229 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: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -582.201753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.201753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.201753 (E_RNA) where: Base-Base interactions energy: -366.200 where: short stacking energy: -169.047 Base-Backbone interact. energy: 0.288 local terms energy: -216.289788 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -34.870 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: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -468.067963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.067963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.067963 (E_RNA) where: Base-Base interactions energy: -273.731 where: short stacking energy: -132.114 Base-Backbone interact. energy: -1.255 local terms energy: -193.082103 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -10.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -269.570333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.570333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.570333 (E_RNA) where: Base-Base interactions energy: -77.418 where: short stacking energy: -67.939 Base-Backbone interact. energy: -0.926 local terms energy: -191.226208 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -57.108 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -1.774 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: 239 Temperature: 1.350000 Total energy: -228.999447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.999447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.999447 (E_RNA) where: Base-Base interactions energy: -75.397 where: short stacking energy: -73.547 Base-Backbone interact. energy: 6.320 local terms energy: -159.922589 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: 8.802 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: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -975.101157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.101157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.101157 (E_RNA) where: Base-Base interactions energy: -665.697 where: short stacking energy: -291.112 Base-Backbone interact. energy: -2.251 local terms energy: -307.153666 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -60.605 flat angles C4'-P-C4' energy: -64.683 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -92.214 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: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -930.762467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.762467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.762467 (E_RNA) where: Base-Base interactions energy: -638.465 where: short stacking energy: -277.276 Base-Backbone interact. energy: 0.851 local terms energy: -293.149037 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -66.355 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -83.122 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: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -823.951985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.951985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.951985 (E_RNA) where: Base-Base interactions energy: -523.585 where: short stacking energy: -238.609 Base-Backbone interact. energy: -2.147 local terms energy: -298.219992 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -62.715 flat angles C4'-P-C4' energy: -67.824 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -70.022 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: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -841.472097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.472097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.472097 (E_RNA) where: Base-Base interactions energy: -562.068 where: short stacking energy: -256.783 Base-Backbone interact. energy: -1.401 local terms energy: -278.002480 where: bonds (distance) C4'-P energy: -60.412 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -77.192 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: 240 Temperature: 1.100000 Total energy: -754.308439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.308439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.308439 (E_RNA) where: Base-Base interactions energy: -501.006 where: short stacking energy: -216.565 Base-Backbone interact. energy: -1.060 local terms energy: -252.242179 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -54.989 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: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -640.170998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.170998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.170998 (E_RNA) where: Base-Base interactions energy: -413.768 where: short stacking energy: -177.427 Base-Backbone interact. energy: -0.343 local terms energy: -226.059972 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -40.572 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: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -584.342081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.342081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.342081 (E_RNA) where: Base-Base interactions energy: -365.054 where: short stacking energy: -170.264 Base-Backbone interact. energy: 1.201 local terms energy: -220.489625 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -36.467 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: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -448.270391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.270391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.270391 (E_RNA) where: Base-Base interactions energy: -248.171 where: short stacking energy: -132.808 Base-Backbone interact. energy: 0.224 local terms energy: -200.324067 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -277.754823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.754823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.754823 (E_RNA) where: Base-Base interactions energy: -97.341 where: short stacking energy: -88.016 Base-Backbone interact. energy: 0.794 local terms energy: -181.207951 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -9.129 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -248.109675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.109675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.109675 (E_RNA) where: Base-Base interactions energy: -107.958 where: short stacking energy: -73.010 Base-Backbone interact. energy: -0.257 local terms energy: -139.894506 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: 9.556 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: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -979.040853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.040853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.040853 (E_RNA) where: Base-Base interactions energy: -650.843 where: short stacking energy: -290.433 Base-Backbone interact. energy: 0.426 local terms energy: -328.623802 where: bonds (distance) C4'-P energy: -68.503 bonds (distance) P-C4' energy: -61.776 flat angles C4'-P-C4' energy: -66.289 flat angles P-C4'-P energy: -46.630 tors. eta vs tors. theta energy: -85.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -945.912737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.912737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.912737 (E_RNA) where: Base-Base interactions energy: -648.469 where: short stacking energy: -291.029 Base-Backbone interact. energy: 0.207 local terms energy: -297.650562 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -58.086 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -82.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -862.895355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.895355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.895355 (E_RNA) where: Base-Base interactions energy: -560.217 where: short stacking energy: -261.186 Base-Backbone interact. energy: -2.048 local terms energy: -300.629730 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -64.646 flat angles P-C4'-P energy: -46.778 tors. eta vs tors. theta energy: -77.748 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: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -782.314802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.314802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.314802 (E_RNA) where: Base-Base interactions energy: -511.843 where: short stacking energy: -233.140 Base-Backbone interact. energy: -1.440 local terms energy: -269.031072 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -70.148 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -61.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -719.146392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.146392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.146392 (E_RNA) where: Base-Base interactions energy: -469.488 where: short stacking energy: -195.741 Base-Backbone interact. energy: -1.102 local terms energy: -248.556636 where: bonds (distance) C4'-P energy: -54.504 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -42.605 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: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -652.433792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.433792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.433792 (E_RNA) where: Base-Base interactions energy: -405.745 where: short stacking energy: -160.630 Base-Backbone interact. energy: -2.743 local terms energy: -243.945522 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -59.060 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -37.663 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: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -544.342840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.342840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.342840 (E_RNA) where: Base-Base interactions energy: -307.794 where: short stacking energy: -153.730 Base-Backbone interact. energy: -0.476 local terms energy: -236.073375 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -57.751 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -36.180 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: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -486.407172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.407172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.407172 (E_RNA) where: Base-Base interactions energy: -286.500 where: short stacking energy: -141.902 Base-Backbone interact. energy: -1.651 local terms energy: -198.255475 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -58.452 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -27.328 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: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -264.322178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.322178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.322178 (E_RNA) where: Base-Base interactions energy: -81.722 where: short stacking energy: -66.069 Base-Backbone interact. energy: -1.110 local terms energy: -181.490500 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -2.840 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -217.928460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.928460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.928460 (E_RNA) where: Base-Base interactions energy: -54.536 where: short stacking energy: -48.553 Base-Backbone interact. energy: -2.106 local terms energy: -161.286739 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -63.709 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: 7.747 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: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -980.183201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.183201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.183201 (E_RNA) where: Base-Base interactions energy: -658.465 where: short stacking energy: -288.369 Base-Backbone interact. energy: -0.185 local terms energy: -321.533563 where: bonds (distance) C4'-P energy: -62.773 bonds (distance) P-C4' energy: -65.295 flat angles C4'-P-C4' energy: -64.175 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -86.065 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: 242 Temperature: 0.950000 Total energy: -929.842750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.842750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.842750 (E_RNA) where: Base-Base interactions energy: -624.993 where: short stacking energy: -270.189 Base-Backbone interact. energy: -2.304 local terms energy: -302.545100 where: bonds (distance) C4'-P energy: -63.666 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -63.854 flat angles P-C4'-P energy: -44.772 tors. eta vs tors. theta energy: -78.249 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: 242 Temperature: 1.000000 Total energy: -835.497247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.497247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.497247 (E_RNA) where: Base-Base interactions energy: -564.872 where: short stacking energy: -253.834 Base-Backbone interact. energy: -1.171 local terms energy: -269.454038 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -76.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -800.758445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.758445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.758445 (E_RNA) where: Base-Base interactions energy: -539.981 where: short stacking energy: -238.762 Base-Backbone interact. energy: -0.170 local terms energy: -260.607274 where: bonds (distance) C4'-P energy: -56.133 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -69.345 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: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -678.170192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.170192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.170192 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -184.053 Base-Backbone interact. energy: -0.759 local terms energy: -244.813065 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -62.459 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -703.425022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.425022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.425022 (E_RNA) where: Base-Base interactions energy: -453.233 where: short stacking energy: -200.755 Base-Backbone interact. energy: 0.860 local terms energy: -251.052259 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -60.149 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -47.136 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: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -521.824383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.824383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.824383 (E_RNA) where: Base-Base interactions energy: -313.931 where: short stacking energy: -167.701 Base-Backbone interact. energy: -2.055 local terms energy: -205.838299 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -23.273 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: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -470.318719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.318719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.318719 (E_RNA) where: Base-Base interactions energy: -260.146 where: short stacking energy: -124.879 Base-Backbone interact. energy: 0.169 local terms energy: -210.342085 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -23.523 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: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -278.165624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.165624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.165624 (E_RNA) where: Base-Base interactions energy: -113.350 where: short stacking energy: -78.853 Base-Backbone interact. energy: -1.204 local terms energy: -163.611741 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -24.237 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: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -248.826800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.826800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.826800 (E_RNA) where: Base-Base interactions energy: -93.331 where: short stacking energy: -78.533 Base-Backbone interact. energy: -1.275 local terms energy: -154.220160 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: 4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -967.309591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.309591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.309591 (E_RNA) where: Base-Base interactions energy: -671.367 where: short stacking energy: -297.783 Base-Backbone interact. energy: -2.289 local terms energy: -293.653549 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -82.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -930.874493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.874493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.874493 (E_RNA) where: Base-Base interactions energy: -633.080 where: short stacking energy: -291.333 Base-Backbone interact. energy: -1.804 local terms energy: -295.990422 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -64.006 flat angles P-C4'-P energy: -45.532 tors. eta vs tors. theta energy: -85.868 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: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -799.189865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.189865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.189865 (E_RNA) where: Base-Base interactions energy: -521.607 where: short stacking energy: -239.836 Base-Backbone interact. energy: -1.685 local terms energy: -275.898345 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -58.751 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -842.607383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.607383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.607383 (E_RNA) where: Base-Base interactions energy: -551.231 where: short stacking energy: -256.817 Base-Backbone interact. energy: 0.296 local terms energy: -291.672422 where: bonds (distance) C4'-P energy: -56.973 bonds (distance) P-C4' energy: -59.844 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -77.052 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: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -718.136518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.136518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.136518 (E_RNA) where: Base-Base interactions energy: -483.471 where: short stacking energy: -227.935 Base-Backbone interact. energy: -2.938 local terms energy: -231.727376 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -51.570 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: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -700.969231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.969231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.969231 (E_RNA) where: Base-Base interactions energy: -433.802 where: short stacking energy: -192.309 Base-Backbone interact. energy: -2.961 local terms energy: -264.206375 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -58.570 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -529.770214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.770214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.770214 (E_RNA) where: Base-Base interactions energy: -312.155 where: short stacking energy: -156.898 Base-Backbone interact. energy: 3.557 local terms energy: -221.171968 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -60.986 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -470.425243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.425243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.425243 (E_RNA) where: Base-Base interactions energy: -269.380 where: short stacking energy: -129.816 Base-Backbone interact. energy: -1.648 local terms energy: -199.397368 where: bonds (distance) C4'-P energy: -60.428 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -286.243025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.243025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.243025 (E_RNA) where: Base-Base interactions energy: -101.077 where: short stacking energy: -62.989 Base-Backbone interact. energy: 0.107 local terms energy: -185.272648 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -2.030 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: 243 Temperature: 1.350000 Total energy: -243.116761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.116761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.116761 (E_RNA) where: Base-Base interactions energy: -80.305 where: short stacking energy: -63.629 Base-Backbone interact. energy: -0.433 local terms energy: -162.378570 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: 4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -968.234449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.234449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.234449 (E_RNA) where: Base-Base interactions energy: -657.166 where: short stacking energy: -299.542 Base-Backbone interact. energy: -2.396 local terms energy: -308.672020 where: bonds (distance) C4'-P energy: -57.853 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -44.466 tors. eta vs tors. theta energy: -90.773 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: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -923.536889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.536889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.536889 (E_RNA) where: Base-Base interactions energy: -608.617 where: short stacking energy: -265.471 Base-Backbone interact. energy: 0.031 local terms energy: -314.950619 where: bonds (distance) C4'-P energy: -60.468 bonds (distance) P-C4' energy: -63.592 flat angles C4'-P-C4' energy: -59.807 flat angles P-C4'-P energy: -44.300 tors. eta vs tors. theta energy: -86.783 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: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -799.462573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.462573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.462573 (E_RNA) where: Base-Base interactions energy: -532.867 where: short stacking energy: -250.494 Base-Backbone interact. energy: 0.477 local terms energy: -267.072421 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -59.440 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -804.705381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.705381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.705381 (E_RNA) where: Base-Base interactions energy: -544.797 where: short stacking energy: -239.734 Base-Backbone interact. energy: -0.949 local terms energy: -258.959164 where: bonds (distance) C4'-P energy: -54.413 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -67.128 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: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -679.666543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.666543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.666543 (E_RNA) where: Base-Base interactions energy: -429.174 where: short stacking energy: -216.602 Base-Backbone interact. energy: -1.010 local terms energy: -249.481972 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -59.091 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -49.706 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: 244 Temperature: 1.150000 Total energy: -694.054715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.054715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.054715 (E_RNA) where: Base-Base interactions energy: -434.557 where: short stacking energy: -202.337 Base-Backbone interact. energy: 0.918 local terms energy: -260.415986 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -61.109 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -57.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -495.364040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.364040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.364040 (E_RNA) where: Base-Base interactions energy: -264.237 where: short stacking energy: -134.711 Base-Backbone interact. energy: -1.025 local terms energy: -230.102154 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -36.576 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: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -477.545993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.545993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.545993 (E_RNA) where: Base-Base interactions energy: -271.033 where: short stacking energy: -129.112 Base-Backbone interact. energy: -1.514 local terms energy: -204.999174 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -23.131 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -267.235674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.235674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.235674 (E_RNA) where: Base-Base interactions energy: -80.402 where: short stacking energy: -78.610 Base-Backbone interact. energy: 0.651 local terms energy: -187.485124 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -28.091 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: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -251.563556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.563556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.563556 (E_RNA) where: Base-Base interactions energy: -88.744 where: short stacking energy: -69.489 Base-Backbone interact. energy: -0.193 local terms energy: -162.626273 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: 7.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -963.795910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.795910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.795910 (E_RNA) where: Base-Base interactions energy: -662.469 where: short stacking energy: -293.470 Base-Backbone interact. energy: -2.299 local terms energy: -299.027831 where: bonds (distance) C4'-P energy: -54.063 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -61.498 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -83.347 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: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -922.780293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.780293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.780293 (E_RNA) where: Base-Base interactions energy: -633.949 where: short stacking energy: -286.062 Base-Backbone interact. energy: -0.524 local terms energy: -288.307451 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -61.704 flat angles C4'-P-C4' energy: -59.888 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -86.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -825.520784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.520784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.520784 (E_RNA) where: Base-Base interactions energy: -532.523 where: short stacking energy: -243.873 Base-Backbone interact. energy: -1.961 local terms energy: -291.036147 where: bonds (distance) C4'-P energy: -58.100 bonds (distance) P-C4' energy: -57.844 flat angles C4'-P-C4' energy: -72.619 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -60.885 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: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -805.743883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.743883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.743883 (E_RNA) where: Base-Base interactions energy: -537.248 where: short stacking energy: -246.447 Base-Backbone interact. energy: -0.815 local terms energy: -267.680702 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -64.912 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -70.661 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: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -666.154272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.154272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.154272 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -208.620 Base-Backbone interact. energy: -0.410 local terms energy: -240.685494 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -708.270234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.270234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.270234 (E_RNA) where: Base-Base interactions energy: -462.499 where: short stacking energy: -198.527 Base-Backbone interact. energy: -1.142 local terms energy: -244.629955 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -60.734 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -494.069720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.069720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.069720 (E_RNA) where: Base-Base interactions energy: -290.952 where: short stacking energy: -157.385 Base-Backbone interact. energy: -1.055 local terms energy: -202.062768 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -31.246 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: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -486.604729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.604729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.604729 (E_RNA) where: Base-Base interactions energy: -276.864 where: short stacking energy: -125.071 Base-Backbone interact. energy: 2.780 local terms energy: -212.520644 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -17.925 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: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -260.468650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.468650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.468650 (E_RNA) where: Base-Base interactions energy: -79.811 where: short stacking energy: -75.121 Base-Backbone interact. energy: -0.886 local terms energy: -179.771365 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: 2.655 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: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -257.301012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.301012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.301012 (E_RNA) where: Base-Base interactions energy: -99.975 where: short stacking energy: -69.313 Base-Backbone interact. energy: -1.075 local terms energy: -156.250218 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: 3.765 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: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -974.432671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.432671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.432671 (E_RNA) where: Base-Base interactions energy: -658.534 where: short stacking energy: -280.898 Base-Backbone interact. energy: -1.625 local terms energy: -314.273157 where: bonds (distance) C4'-P energy: -54.209 bonds (distance) P-C4' energy: -64.276 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -46.236 tors. eta vs tors. theta energy: -86.079 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: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -955.537169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.537169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.537169 (E_RNA) where: Base-Base interactions energy: -647.632 where: short stacking energy: -281.622 Base-Backbone interact. energy: -1.346 local terms energy: -306.558760 where: bonds (distance) C4'-P energy: -57.165 bonds (distance) P-C4' energy: -58.589 flat angles C4'-P-C4' energy: -68.255 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -80.107 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: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -835.038511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.038511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.038511 (E_RNA) where: Base-Base interactions energy: -546.861 where: short stacking energy: -257.059 Base-Backbone interact. energy: -0.784 local terms energy: -287.393571 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -69.366 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -67.199 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: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -791.923234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.923234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.923234 (E_RNA) where: Base-Base interactions energy: -517.377 where: short stacking energy: -231.801 Base-Backbone interact. energy: -0.274 local terms energy: -274.271706 where: bonds (distance) C4'-P energy: -53.446 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -43.499 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -704.532834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.532834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.532834 (E_RNA) where: Base-Base interactions energy: -466.169 where: short stacking energy: -209.500 Base-Backbone interact. energy: -0.874 local terms energy: -237.489870 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -60.628 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -710.483794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.483794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.483794 (E_RNA) where: Base-Base interactions energy: -455.576 where: short stacking energy: -190.738 Base-Backbone interact. energy: -2.478 local terms energy: -252.430115 where: bonds (distance) C4'-P energy: -54.510 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -61.328 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -45.370 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: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -468.414350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.414350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.414350 (E_RNA) where: Base-Base interactions energy: -259.132 where: short stacking energy: -141.564 Base-Backbone interact. energy: 0.149 local terms energy: -209.431218 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -32.367 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: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -490.709005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.709005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.709005 (E_RNA) where: Base-Base interactions energy: -291.275 where: short stacking energy: -152.282 Base-Backbone interact. energy: -2.120 local terms energy: -197.314325 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -26.647 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: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -265.823151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.823151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.823151 (E_RNA) where: Base-Base interactions energy: -93.849 where: short stacking energy: -73.106 Base-Backbone interact. energy: 0.015 local terms energy: -171.989079 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: 4.232 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: 246 Temperature: 1.350000 Total energy: -290.112130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.112130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.112130 (E_RNA) where: Base-Base interactions energy: -125.573 where: short stacking energy: -72.789 Base-Backbone interact. energy: -1.571 local terms energy: -162.967803 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -59.748 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -25.453 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: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -962.500998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.500998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.500998 (E_RNA) where: Base-Base interactions energy: -665.321 where: short stacking energy: -293.111 Base-Backbone interact. energy: -0.491 local terms energy: -296.689554 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -64.166 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -88.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -930.756888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.756888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.756888 (E_RNA) where: Base-Base interactions energy: -638.348 where: short stacking energy: -293.681 Base-Backbone interact. energy: -1.513 local terms energy: -290.896351 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -84.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -820.232323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.232323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.232323 (E_RNA) where: Base-Base interactions energy: -545.292 where: short stacking energy: -245.755 Base-Backbone interact. energy: -0.353 local terms energy: -274.587400 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -60.027 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -66.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -805.426725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.426725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.426725 (E_RNA) where: Base-Base interactions energy: -538.469 where: short stacking energy: -231.015 Base-Backbone interact. energy: -0.199 local terms energy: -266.759060 where: bonds (distance) C4'-P energy: -63.034 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -57.759 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: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -744.825091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.825091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.825091 (E_RNA) where: Base-Base interactions energy: -489.238 where: short stacking energy: -224.199 Base-Backbone interact. energy: -0.922 local terms energy: -254.665457 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -58.875 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -701.198484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.198484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.198484 (E_RNA) where: Base-Base interactions energy: -451.743 where: short stacking energy: -203.704 Base-Backbone interact. energy: -1.744 local terms energy: -247.711154 where: bonds (distance) C4'-P energy: -56.074 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -444.201957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.201957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.201957 (E_RNA) where: Base-Base interactions energy: -247.607 where: short stacking energy: -125.925 Base-Backbone interact. energy: -0.699 local terms energy: -195.896290 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -24.847 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: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -497.875561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.875561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.875561 (E_RNA) where: Base-Base interactions energy: -307.864 where: short stacking energy: -150.291 Base-Backbone interact. energy: 0.050 local terms energy: -190.061641 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -21.703 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: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -278.314159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.314159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.314159 (E_RNA) where: Base-Base interactions energy: -127.715 where: short stacking energy: -92.352 Base-Backbone interact. energy: -2.066 local terms energy: -148.533191 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -14.822 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: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -281.317165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.317165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.317165 (E_RNA) where: Base-Base interactions energy: -149.962 where: short stacking energy: -72.304 Base-Backbone interact. energy: -0.489 local terms energy: -130.866014 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: 12.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -982.910932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.910932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.910932 (E_RNA) where: Base-Base interactions energy: -672.952 where: short stacking energy: -293.610 Base-Backbone interact. energy: -1.340 local terms energy: -308.618837 where: bonds (distance) C4'-P energy: -56.722 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -64.735 flat angles P-C4'-P energy: -48.475 tors. eta vs tors. theta energy: -86.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -921.366395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.366395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.366395 (E_RNA) where: Base-Base interactions energy: -628.039 where: short stacking energy: -273.848 Base-Backbone interact. energy: -1.591 local terms energy: -291.735871 where: bonds (distance) C4'-P energy: -65.614 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -81.974 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: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -833.102249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.102249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.102249 (E_RNA) where: Base-Base interactions energy: -547.731 where: short stacking energy: -265.796 Base-Backbone interact. energy: -0.972 local terms energy: -284.398409 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -59.311 flat angles C4'-P-C4' energy: -65.356 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -79.376 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: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -798.207821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.207821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.207821 (E_RNA) where: Base-Base interactions energy: -517.475 where: short stacking energy: -223.999 Base-Backbone interact. energy: 2.185 local terms energy: -282.918079 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -61.128 flat angles C4'-P-C4' energy: -63.933 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -60.192 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -748.390240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.390240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.390240 (E_RNA) where: Base-Base interactions energy: -495.702 where: short stacking energy: -213.907 Base-Backbone interact. energy: -0.461 local terms energy: -252.226924 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -57.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -723.030381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.030381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.030381 (E_RNA) where: Base-Base interactions energy: -468.841 where: short stacking energy: -201.774 Base-Backbone interact. energy: -2.870 local terms energy: -251.318797 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -59.526 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -519.133923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.133923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.133923 (E_RNA) where: Base-Base interactions energy: -303.417 where: short stacking energy: -154.657 Base-Backbone interact. energy: -1.295 local terms energy: -214.421984 where: bonds (distance) C4'-P energy: -61.001 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -20.913 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: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -452.983341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.983341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.983341 (E_RNA) where: Base-Base interactions energy: -240.746 where: short stacking energy: -141.657 Base-Backbone interact. energy: -0.066 local terms energy: -212.171073 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -25.912 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: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -304.717510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.717510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.717510 (E_RNA) where: Base-Base interactions energy: -123.926 where: short stacking energy: -81.996 Base-Backbone interact. energy: 5.157 local terms energy: -185.948124 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -10.398 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: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -238.034190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.034190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.034190 (E_RNA) where: Base-Base interactions energy: -85.580 where: short stacking energy: -83.072 Base-Backbone interact. energy: 1.688 local terms energy: -154.141954 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: 4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -984.858247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.858247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.858247 (E_RNA) where: Base-Base interactions energy: -669.602 where: short stacking energy: -309.478 Base-Backbone interact. energy: -0.170 local terms energy: -315.086520 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -60.118 flat angles C4'-P-C4' energy: -64.287 flat angles P-C4'-P energy: -44.266 tors. eta vs tors. theta energy: -89.910 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: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -915.829407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.829407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.829407 (E_RNA) where: Base-Base interactions energy: -620.832 where: short stacking energy: -272.887 Base-Backbone interact. energy: -1.714 local terms energy: -293.283360 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -45.553 tors. eta vs tors. theta energy: -79.856 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: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -856.748408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.748408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.748408 (E_RNA) where: Base-Base interactions energy: -556.388 where: short stacking energy: -258.157 Base-Backbone interact. energy: -0.403 local terms energy: -299.957469 where: bonds (distance) C4'-P energy: -57.641 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -66.037 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -77.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -797.492186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.492186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.492186 (E_RNA) where: Base-Base interactions energy: -537.063 where: short stacking energy: -226.517 Base-Backbone interact. energy: -0.120 local terms energy: -260.309201 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -58.523 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: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -686.922756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.922756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.922756 (E_RNA) where: Base-Base interactions energy: -440.635 where: short stacking energy: -192.841 Base-Backbone interact. energy: 2.631 local terms energy: -248.918517 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -59.254 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -729.483327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.483327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.483327 (E_RNA) where: Base-Base interactions energy: -475.074 where: short stacking energy: -210.420 Base-Backbone interact. energy: -1.406 local terms energy: -253.003572 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -538.882878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.882878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.882878 (E_RNA) where: Base-Base interactions energy: -296.172 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.947 local terms energy: -241.763798 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -62.956 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -407.310074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.310074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.310074 (E_RNA) where: Base-Base interactions energy: -234.119 where: short stacking energy: -123.244 Base-Backbone interact. energy: -1.669 local terms energy: -171.521456 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -17.586 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -320.687332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.687332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.687332 (E_RNA) where: Base-Base interactions energy: -161.421 where: short stacking energy: -85.222 Base-Backbone interact. energy: -2.226 local terms energy: -157.040356 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: 2.961 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: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -251.077040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.077040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.077040 (E_RNA) where: Base-Base interactions energy: -77.278 where: short stacking energy: -71.231 Base-Backbone interact. energy: 4.783 local terms energy: -178.581657 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -981.590489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.590489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.590489 (E_RNA) where: Base-Base interactions energy: -667.449 where: short stacking energy: -299.902 Base-Backbone interact. energy: -0.620 local terms energy: -313.522049 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -62.468 flat angles C4'-P-C4' energy: -70.946 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -87.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -927.227295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.227295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.227295 (E_RNA) where: Base-Base interactions energy: -631.176 where: short stacking energy: -268.435 Base-Backbone interact. energy: -1.433 local terms energy: -294.618790 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -60.333 flat angles C4'-P-C4' energy: -60.849 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -80.494 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: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -847.523507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.523507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.523507 (E_RNA) where: Base-Base interactions energy: -565.916 where: short stacking energy: -263.290 Base-Backbone interact. energy: 1.861 local terms energy: -283.468662 where: bonds (distance) C4'-P energy: -58.552 bonds (distance) P-C4' energy: -60.365 flat angles C4'-P-C4' energy: -56.967 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -65.173 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: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -823.040208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.040208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.040208 (E_RNA) where: Base-Base interactions energy: -552.796 where: short stacking energy: -232.655 Base-Backbone interact. energy: -1.378 local terms energy: -268.865926 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -63.935 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: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -761.788533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.788533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.788533 (E_RNA) where: Base-Base interactions energy: -501.537 where: short stacking energy: -228.956 Base-Backbone interact. energy: -1.360 local terms energy: -258.891535 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -61.871 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -667.597628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.597628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.597628 (E_RNA) where: Base-Base interactions energy: -438.632 where: short stacking energy: -190.020 Base-Backbone interact. energy: -2.857 local terms energy: -226.108705 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -41.078 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: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -528.292806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.292806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.292806 (E_RNA) where: Base-Base interactions energy: -310.608 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.176 local terms energy: -217.508844 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -58.277 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -458.438788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.438788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.438788 (E_RNA) where: Base-Base interactions energy: -250.894 where: short stacking energy: -136.845 Base-Backbone interact. energy: -2.257 local terms energy: -205.288280 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -27.680 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: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -335.081723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.081723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.081723 (E_RNA) where: Base-Base interactions energy: -153.556 where: short stacking energy: -101.517 Base-Backbone interact. energy: -1.068 local terms energy: -180.458107 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: 2.428 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: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -247.065023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.065023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.065023 (E_RNA) where: Base-Base interactions energy: -76.498 where: short stacking energy: -66.004 Base-Backbone interact. energy: -1.065 local terms energy: -169.502348 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: 1.816 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: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -967.502541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.502541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.502541 (E_RNA) where: Base-Base interactions energy: -657.967 where: short stacking energy: -297.259 Base-Backbone interact. energy: -1.731 local terms energy: -307.805256 where: bonds (distance) C4'-P energy: -53.436 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -71.009 flat angles P-C4'-P energy: -48.038 tors. eta vs tors. theta energy: -85.507 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: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -930.946306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.946306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.946306 (E_RNA) where: Base-Base interactions energy: -623.685 where: short stacking energy: -275.396 Base-Backbone interact. energy: -1.537 local terms energy: -305.724423 where: bonds (distance) C4'-P energy: -59.412 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -81.757 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: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -834.338850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.338850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.338850 (E_RNA) where: Base-Base interactions energy: -557.622 where: short stacking energy: -247.242 Base-Backbone interact. energy: -1.075 local terms energy: -275.642546 where: bonds (distance) C4'-P energy: -57.458 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -63.711 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -65.425 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: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -831.752439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.752439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.752439 (E_RNA) where: Base-Base interactions energy: -550.008 where: short stacking energy: -236.576 Base-Backbone interact. energy: -1.273 local terms energy: -280.471208 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -46.170 tors. eta vs tors. theta energy: -68.430 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: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -761.299859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.299859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.299859 (E_RNA) where: Base-Base interactions energy: -493.826 where: short stacking energy: -224.074 Base-Backbone interact. energy: -1.903 local terms energy: -265.571526 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -68.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -636.002228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.002228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.002228 (E_RNA) where: Base-Base interactions energy: -402.358 where: short stacking energy: -180.841 Base-Backbone interact. energy: -1.135 local terms energy: -232.509588 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -567.104225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.104225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.104225 (E_RNA) where: Base-Base interactions energy: -349.585 where: short stacking energy: -185.393 Base-Backbone interact. energy: -0.807 local terms energy: -216.712243 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -36.127 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: 251 Temperature: 1.250000 Total energy: -446.901462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.901462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.901462 (E_RNA) where: Base-Base interactions energy: -260.698 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.677 local terms energy: -185.526122 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -24.916 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: 251 Temperature: 1.300000 Total energy: -316.408535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.408535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.408535 (E_RNA) where: Base-Base interactions energy: -142.012 where: short stacking energy: -90.365 Base-Backbone interact. energy: -1.435 local terms energy: -172.961670 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: 1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -247.548730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.548730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.548730 (E_RNA) where: Base-Base interactions energy: -79.846 where: short stacking energy: -52.783 Base-Backbone interact. energy: -1.411 local terms energy: -166.291646 where: bonds (distance) C4'-P energy: -57.729 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: 12.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -974.012970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.012970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.012970 (E_RNA) where: Base-Base interactions energy: -648.578 where: short stacking energy: -307.794 Base-Backbone interact. energy: -2.393 local terms energy: -323.042018 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -61.320 flat angles C4'-P-C4' energy: -68.064 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -94.223 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: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -925.440734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.440734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.440734 (E_RNA) where: Base-Base interactions energy: -615.002 where: short stacking energy: -267.020 Base-Backbone interact. energy: -1.004 local terms energy: -309.434532 where: bonds (distance) C4'-P energy: -62.140 bonds (distance) P-C4' energy: -58.977 flat angles C4'-P-C4' energy: -64.898 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -81.141 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: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -837.372594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.372594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.372594 (E_RNA) where: Base-Base interactions energy: -549.960 where: short stacking energy: -245.135 Base-Backbone interact. energy: -0.940 local terms energy: -286.472956 where: bonds (distance) C4'-P energy: -55.244 bonds (distance) P-C4' energy: -59.305 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -73.483 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: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -809.323080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.323080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.323080 (E_RNA) where: Base-Base interactions energy: -527.771 where: short stacking energy: -232.770 Base-Backbone interact. energy: -0.117 local terms energy: -281.435535 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -58.779 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -69.612 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: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -760.075142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.075142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.075142 (E_RNA) where: Base-Base interactions energy: -508.772 where: short stacking energy: -221.221 Base-Backbone interact. energy: -1.650 local terms energy: -249.653696 where: bonds (distance) C4'-P energy: -56.366 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -56.719 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: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -651.357546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.357546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.357546 (E_RNA) where: Base-Base interactions energy: -410.671 where: short stacking energy: -179.895 Base-Backbone interact. energy: -1.737 local terms energy: -238.948861 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -57.703 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -40.371 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: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -518.575034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.575034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.575034 (E_RNA) where: Base-Base interactions energy: -309.309 where: short stacking energy: -147.340 Base-Backbone interact. energy: 3.155 local terms energy: -212.420906 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -34.476 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: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -428.862424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.862424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.862424 (E_RNA) where: Base-Base interactions energy: -248.503 where: short stacking energy: -143.718 Base-Backbone interact. energy: -2.110 local terms energy: -178.249807 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -24.416 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: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -268.779652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.779652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.779652 (E_RNA) where: Base-Base interactions energy: -103.651 where: short stacking energy: -84.798 Base-Backbone interact. energy: -0.496 local terms energy: -164.632749 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: 6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -296.467297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.467297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.467297 (E_RNA) where: Base-Base interactions energy: -141.689 where: short stacking energy: -108.292 Base-Backbone interact. energy: 0.594 local terms energy: -155.372526 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -2.305 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: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -976.773753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.773753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.773753 (E_RNA) where: Base-Base interactions energy: -667.171 where: short stacking energy: -291.962 Base-Backbone interact. energy: -0.617 local terms energy: -308.985004 where: bonds (distance) C4'-P energy: -57.789 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -64.476 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -87.296 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: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -917.984986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.984986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.984986 (E_RNA) where: Base-Base interactions energy: -620.236 where: short stacking energy: -258.687 Base-Backbone interact. energy: -2.415 local terms energy: -295.334335 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -81.056 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: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -845.228987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.228987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.228987 (E_RNA) where: Base-Base interactions energy: -551.043 where: short stacking energy: -243.259 Base-Backbone interact. energy: 1.016 local terms energy: -295.201997 where: bonds (distance) C4'-P energy: -61.064 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -74.511 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: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -825.895202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.895202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.895202 (E_RNA) where: Base-Base interactions energy: -545.246 where: short stacking energy: -236.157 Base-Backbone interact. energy: -1.258 local terms energy: -279.391073 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -61.224 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -63.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -787.228233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.228233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.228233 (E_RNA) where: Base-Base interactions energy: -519.514 where: short stacking energy: -237.823 Base-Backbone interact. energy: -2.358 local terms energy: -265.355296 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -70.567 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: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -729.378773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.378773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.378773 (E_RNA) where: Base-Base interactions energy: -478.614 where: short stacking energy: -224.403 Base-Backbone interact. energy: -0.360 local terms energy: -250.404265 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -58.083 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -58.325 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: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -545.421222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.421222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.421222 (E_RNA) where: Base-Base interactions energy: -337.039 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.365 local terms energy: -208.017705 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -22.923 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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -452.344850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.344850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.344850 (E_RNA) where: Base-Base interactions energy: -241.549 where: short stacking energy: -128.079 Base-Backbone interact. energy: 1.744 local terms energy: -212.540458 where: bonds (distance) C4'-P energy: -58.716 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -32.353 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: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -272.220339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.220339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.220339 (E_RNA) where: Base-Base interactions energy: -96.616 where: short stacking energy: -80.687 Base-Backbone interact. energy: -2.177 local terms energy: -173.427321 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -11.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -231.233183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.233183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.233183 (E_RNA) where: Base-Base interactions energy: -76.003 where: short stacking energy: -67.752 Base-Backbone interact. energy: -1.551 local terms energy: -153.679606 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -6.607 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: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -986.520932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.520932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.520932 (E_RNA) where: Base-Base interactions energy: -670.123 where: short stacking energy: -297.394 Base-Backbone interact. energy: -2.420 local terms energy: -313.977602 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -63.955 flat angles C4'-P-C4' energy: -60.540 flat angles P-C4'-P energy: -45.538 tors. eta vs tors. theta energy: -91.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -950.592399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.592399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.592399 (E_RNA) where: Base-Base interactions energy: -633.613 where: short stacking energy: -284.613 Base-Backbone interact. energy: -0.515 local terms energy: -316.464456 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -70.950 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -92.185 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -851.673026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.673026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.673026 (E_RNA) where: Base-Base interactions energy: -560.779 where: short stacking energy: -243.154 Base-Backbone interact. energy: -2.011 local terms energy: -288.883023 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -63.738 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -69.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -838.142148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.142148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.142148 (E_RNA) where: Base-Base interactions energy: -563.927 where: short stacking energy: -249.161 Base-Backbone interact. energy: -0.923 local terms energy: -273.291931 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -63.420 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -71.851 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: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -733.707587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.707587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.707587 (E_RNA) where: Base-Base interactions energy: -479.194 where: short stacking energy: -223.548 Base-Backbone interact. energy: -0.467 local terms energy: -254.046871 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -58.893 flat angles C4'-P-C4' energy: -61.571 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -51.374 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: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -714.594645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.594645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.594645 (E_RNA) where: Base-Base interactions energy: -461.500 where: short stacking energy: -205.845 Base-Backbone interact. energy: -3.121 local terms energy: -249.972967 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -59.962 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: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -553.627021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.627021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.627021 (E_RNA) where: Base-Base interactions energy: -350.948 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.838 local terms energy: -201.840473 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -33.982 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: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -490.369025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.369025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.369025 (E_RNA) where: Base-Base interactions energy: -289.038 where: short stacking energy: -137.302 Base-Backbone interact. energy: -0.666 local terms energy: -200.664768 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -34.335 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: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -265.713249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.713249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.713249 (E_RNA) where: Base-Base interactions energy: -81.571 where: short stacking energy: -72.643 Base-Backbone interact. energy: -0.206 local terms energy: -183.935676 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -0.599 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: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -235.548611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.548611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.548611 (E_RNA) where: Base-Base interactions energy: -82.511 where: short stacking energy: -80.536 Base-Backbone interact. energy: -0.803 local terms energy: -152.234243 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: 0.645 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: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -981.202032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.202032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.202032 (E_RNA) where: Base-Base interactions energy: -663.282 where: short stacking energy: -313.286 Base-Backbone interact. energy: -0.234 local terms energy: -317.686701 where: bonds (distance) C4'-P energy: -59.236 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -91.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -941.042302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.042302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.042302 (E_RNA) where: Base-Base interactions energy: -640.226 where: short stacking energy: -289.960 Base-Backbone interact. energy: -1.760 local terms energy: -299.055757 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -68.103 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -78.642 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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -845.975595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.975595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.975595 (E_RNA) where: Base-Base interactions energy: -572.349 where: short stacking energy: -248.706 Base-Backbone interact. energy: -2.010 local terms energy: -271.616591 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -76.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -810.581764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.581764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.581764 (E_RNA) where: Base-Base interactions energy: -532.596 where: short stacking energy: -236.110 Base-Backbone interact. energy: -1.181 local terms energy: -276.804705 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -72.542 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -699.813476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.813476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.813476 (E_RNA) where: Base-Base interactions energy: -460.460 where: short stacking energy: -216.050 Base-Backbone interact. energy: -1.072 local terms energy: -238.281637 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -58.213 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -730.939338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.939338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.939338 (E_RNA) where: Base-Base interactions energy: -477.652 where: short stacking energy: -220.341 Base-Backbone interact. energy: 0.192 local terms energy: -253.479167 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -65.096 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -62.661 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -564.597273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.597273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.597273 (E_RNA) where: Base-Base interactions energy: -335.353 where: short stacking energy: -167.389 Base-Backbone interact. energy: 0.043 local terms energy: -229.287307 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -42.831 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: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -461.315956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.315956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.315956 (E_RNA) where: Base-Base interactions energy: -255.541 where: short stacking energy: -126.174 Base-Backbone interact. energy: -2.664 local terms energy: -203.110884 where: bonds (distance) C4'-P energy: -59.921 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -17.481 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -287.090578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.090578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.090578 (E_RNA) where: Base-Base interactions energy: -129.845 where: short stacking energy: -96.458 Base-Backbone interact. energy: -2.562 local terms energy: -154.684210 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: 6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -239.518286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.518286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.518286 (E_RNA) where: Base-Base interactions energy: -75.847 where: short stacking energy: -71.723 Base-Backbone interact. energy: 0.677 local terms energy: -164.347647 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: 7.727 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: 256 Temperature: 0.900000 Total energy: -952.910032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.910032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.910032 (E_RNA) where: Base-Base interactions energy: -645.580 where: short stacking energy: -279.798 Base-Backbone interact. energy: -0.246 local terms energy: -307.084444 where: bonds (distance) C4'-P energy: -61.935 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -61.195 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -81.084 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: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -969.505290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.505290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.505290 (E_RNA) where: Base-Base interactions energy: -654.206 where: short stacking energy: -306.811 Base-Backbone interact. energy: -1.481 local terms energy: -313.818039 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -67.208 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -97.362 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: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -822.472995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.472995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.472995 (E_RNA) where: Base-Base interactions energy: -541.019 where: short stacking energy: -237.466 Base-Backbone interact. energy: 2.645 local terms energy: -284.098911 where: bonds (distance) C4'-P energy: -52.283 bonds (distance) P-C4' energy: -65.010 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -73.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -779.412729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.412729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.412729 (E_RNA) where: Base-Base interactions energy: -517.529 where: short stacking energy: -221.975 Base-Backbone interact. energy: -0.491 local terms energy: -261.392610 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -65.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -731.274968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.274968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.274968 (E_RNA) where: Base-Base interactions energy: -471.636 where: short stacking energy: -216.018 Base-Backbone interact. energy: -0.644 local terms energy: -258.995007 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -57.536 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: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -676.540503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.540503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.540503 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -186.921 Base-Backbone interact. energy: -1.631 local terms energy: -238.881154 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -56.068 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -590.605576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.605576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.605576 (E_RNA) where: Base-Base interactions energy: -369.527 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.531 local terms energy: -220.548257 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -430.514751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.514751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.514751 (E_RNA) where: Base-Base interactions energy: -238.787 where: short stacking energy: -135.012 Base-Backbone interact. energy: -0.143 local terms energy: -191.584095 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -28.717 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: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -275.943347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.943347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.943347 (E_RNA) where: Base-Base interactions energy: -112.150 where: short stacking energy: -92.788 Base-Backbone interact. energy: 2.175 local terms energy: -165.968537 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: 0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -242.386559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.386559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.386559 (E_RNA) where: Base-Base interactions energy: -88.949 where: short stacking energy: -64.552 Base-Backbone interact. energy: -0.359 local terms energy: -153.079387 where: bonds (distance) C4'-P energy: -55.058 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: 9.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -963.899129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.899129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.899129 (E_RNA) where: Base-Base interactions energy: -656.742 where: short stacking energy: -284.881 Base-Backbone interact. energy: -0.852 local terms energy: -306.305231 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -69.440 flat angles P-C4'-P energy: -48.877 tors. eta vs tors. theta energy: -79.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -942.269258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.269258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.269258 (E_RNA) where: Base-Base interactions energy: -630.985 where: short stacking energy: -298.505 Base-Backbone interact. energy: -0.574 local terms energy: -310.709765 where: bonds (distance) C4'-P energy: -59.714 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -59.252 flat angles P-C4'-P energy: -38.620 tors. eta vs tors. theta energy: -94.528 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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -848.418556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.418556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.418556 (E_RNA) where: Base-Base interactions energy: -563.171 where: short stacking energy: -237.038 Base-Backbone interact. energy: -0.255 local terms energy: -284.991957 where: bonds (distance) C4'-P energy: -59.538 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -79.269 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: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -779.619127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.619127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.619127 (E_RNA) where: Base-Base interactions energy: -503.713 where: short stacking energy: -235.417 Base-Backbone interact. energy: -0.887 local terms energy: -275.018669 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -68.192 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -61.963 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: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -762.545977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.545977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.545977 (E_RNA) where: Base-Base interactions energy: -498.877 where: short stacking energy: -246.226 Base-Backbone interact. energy: -0.282 local terms energy: -263.386913 where: bonds (distance) C4'-P energy: -55.005 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -63.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -686.444965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.444965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.444965 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -195.425 Base-Backbone interact. energy: -1.053 local terms energy: -247.581048 where: bonds (distance) C4'-P energy: -60.063 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -52.739 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: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -586.646376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.646376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.646376 (E_RNA) where: Base-Base interactions energy: -386.296 where: short stacking energy: -167.758 Base-Backbone interact. energy: -1.419 local terms energy: -198.931162 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -29.363 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: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -445.484628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.484628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.484628 (E_RNA) where: Base-Base interactions energy: -265.546 where: short stacking energy: -131.466 Base-Backbone interact. energy: -0.581 local terms energy: -179.356923 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -20.168 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: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -281.795629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.795629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.795629 (E_RNA) where: Base-Base interactions energy: -124.198 where: short stacking energy: -107.681 Base-Backbone interact. energy: -1.126 local terms energy: -156.470749 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: 0.610 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: 257 Temperature: 1.350000 Total energy: -241.854776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.854776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.854776 (E_RNA) where: Base-Base interactions energy: -74.706 where: short stacking energy: -53.989 Base-Backbone interact. energy: -1.318 local terms energy: -165.831663 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: 14.941 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: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -976.540259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.540259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.540259 (E_RNA) where: Base-Base interactions energy: -661.283 where: short stacking energy: -304.236 Base-Backbone interact. energy: -1.256 local terms energy: -314.001410 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -55.694 flat angles C4'-P-C4' energy: -64.021 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -93.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -932.802018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.802018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.802018 (E_RNA) where: Base-Base interactions energy: -629.773 where: short stacking energy: -271.783 Base-Backbone interact. energy: -2.401 local terms energy: -300.628259 where: bonds (distance) C4'-P energy: -57.626 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -78.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -853.293769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.293769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.293769 (E_RNA) where: Base-Base interactions energy: -557.265 where: short stacking energy: -245.306 Base-Backbone interact. energy: -1.568 local terms energy: -294.460621 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -62.245 flat angles P-C4'-P energy: -47.227 tors. eta vs tors. theta energy: -78.256 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: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -781.105085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.105085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.105085 (E_RNA) where: Base-Base interactions energy: -523.057 where: short stacking energy: -260.403 Base-Backbone interact. energy: -0.090 local terms energy: -257.957899 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -70.531 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: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -723.883558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.883558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.883558 (E_RNA) where: Base-Base interactions energy: -447.205 where: short stacking energy: -201.748 Base-Backbone interact. energy: -0.722 local terms energy: -275.956715 where: bonds (distance) C4'-P energy: -56.555 bonds (distance) P-C4' energy: -59.796 flat angles C4'-P-C4' energy: -65.545 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -57.178 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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -718.136511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.136511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.136511 (E_RNA) where: Base-Base interactions energy: -466.371 where: short stacking energy: -223.145 Base-Backbone interact. energy: -0.638 local terms energy: -251.128201 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -62.889 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: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -594.465679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.465679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.465679 (E_RNA) where: Base-Base interactions energy: -399.596 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.650 local terms energy: -194.220163 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -32.353 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -450.022283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.022283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.022283 (E_RNA) where: Base-Base interactions energy: -252.520 where: short stacking energy: -125.666 Base-Backbone interact. energy: -0.415 local terms energy: -197.087333 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -14.718 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: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -249.439202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.439202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.439202 (E_RNA) where: Base-Base interactions energy: -100.691 where: short stacking energy: -84.010 Base-Backbone interact. energy: -0.652 local terms energy: -148.095697 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: 1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -245.798501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.798501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.798501 (E_RNA) where: Base-Base interactions energy: -87.826 where: short stacking energy: -79.260 Base-Backbone interact. energy: -1.324 local terms energy: -156.648996 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -62.219 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: 10.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -941.467485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.467485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.467485 (E_RNA) where: Base-Base interactions energy: -629.298 where: short stacking energy: -279.640 Base-Backbone interact. energy: -1.239 local terms energy: -310.930289 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -61.597 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -88.075 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: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -955.089587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.089587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.089587 (E_RNA) where: Base-Base interactions energy: -645.301 where: short stacking energy: -287.746 Base-Backbone interact. energy: -1.571 local terms energy: -308.217191 where: bonds (distance) C4'-P energy: -56.584 bonds (distance) P-C4' energy: -64.366 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -81.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -862.341214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.341214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.341214 (E_RNA) where: Base-Base interactions energy: -585.565 where: short stacking energy: -264.364 Base-Backbone interact. energy: -1.932 local terms energy: -274.844254 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -57.358 flat angles P-C4'-P energy: -48.411 tors. eta vs tors. theta energy: -75.083 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: 259 Temperature: 1.050000 Total energy: -743.063200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.063200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.063200 (E_RNA) where: Base-Base interactions energy: -463.445 where: short stacking energy: -217.460 Base-Backbone interact. energy: -1.433 local terms energy: -278.185282 where: bonds (distance) C4'-P energy: -58.951 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -62.438 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -58.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -784.410119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.410119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.410119 (E_RNA) where: Base-Base interactions energy: -510.434 where: short stacking energy: -244.094 Base-Backbone interact. energy: 0.973 local terms energy: -274.948558 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -725.544313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.544313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.544313 (E_RNA) where: Base-Base interactions energy: -463.038 where: short stacking energy: -209.555 Base-Backbone interact. energy: 0.018 local terms energy: -262.525005 where: bonds (distance) C4'-P energy: -60.758 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -57.934 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: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -660.388529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.388529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.388529 (E_RNA) where: Base-Base interactions energy: -420.651 where: short stacking energy: -180.651 Base-Backbone interact. energy: 0.523 local terms energy: -240.260490 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -440.293765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.293765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.293765 (E_RNA) where: Base-Base interactions energy: -245.127 where: short stacking energy: -134.103 Base-Backbone interact. energy: -1.234 local terms energy: -193.932225 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -27.449 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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -245.625246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.625246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.625246 (E_RNA) where: Base-Base interactions energy: -79.929 where: short stacking energy: -68.134 Base-Backbone interact. energy: -0.847 local terms energy: -164.849453 where: bonds (distance) C4'-P energy: -52.146 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -39.556 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: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -234.946618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.946618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.946618 (E_RNA) where: Base-Base interactions energy: -73.558 where: short stacking energy: -61.915 Base-Backbone interact. energy: -0.321 local terms energy: -161.066921 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -54.200 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: 7.230 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: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -961.871644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.871644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.871644 (E_RNA) where: Base-Base interactions energy: -648.003 where: short stacking energy: -291.174 Base-Backbone interact. energy: -0.687 local terms energy: -313.182125 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -68.572 flat angles P-C4'-P energy: -45.342 tors. eta vs tors. theta energy: -83.485 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: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -943.981983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.981983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.981983 (E_RNA) where: Base-Base interactions energy: -632.938 where: short stacking energy: -282.109 Base-Backbone interact. energy: -2.178 local terms energy: -308.866211 where: bonds (distance) C4'-P energy: -59.578 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -63.917 flat angles P-C4'-P energy: -45.142 tors. eta vs tors. theta energy: -84.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -849.142521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.142521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.142521 (E_RNA) where: Base-Base interactions energy: -589.350 where: short stacking energy: -252.743 Base-Backbone interact. energy: -1.617 local terms energy: -258.174865 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -72.769 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: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -762.192158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.192158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.192158 (E_RNA) where: Base-Base interactions energy: -492.698 where: short stacking energy: -216.379 Base-Backbone interact. energy: -1.779 local terms energy: -267.715232 where: bonds (distance) C4'-P energy: -61.760 bonds (distance) P-C4' energy: -61.925 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -54.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -765.392372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.392372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.392372 (E_RNA) where: Base-Base interactions energy: -498.185 where: short stacking energy: -217.793 Base-Backbone interact. energy: -1.231 local terms energy: -265.976131 where: bonds (distance) C4'-P energy: -63.386 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -62.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -750.722424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.722424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.722424 (E_RNA) where: Base-Base interactions energy: -501.503 where: short stacking energy: -203.206 Base-Backbone interact. energy: -0.360 local terms energy: -248.859750 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -57.761 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -647.755906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.755906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.755906 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -178.144 Base-Backbone interact. energy: -0.400 local terms energy: -234.999125 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -34.435 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: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -463.028869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.028869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.028869 (E_RNA) where: Base-Base interactions energy: -240.056 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.646 local terms energy: -222.326074 where: bonds (distance) C4'-P energy: -58.119 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -32.515 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: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -271.327607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.327607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.327607 (E_RNA) where: Base-Base interactions energy: -82.554 where: short stacking energy: -68.460 Base-Backbone interact. energy: 0.710 local terms energy: -189.483608 where: bonds (distance) C4'-P energy: -58.617 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: 8.625 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -235.890247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.890247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.890247 (E_RNA) where: Base-Base interactions energy: -87.636 where: short stacking energy: -77.736 Base-Backbone interact. energy: -0.029 local terms energy: -148.225721 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: 8.744 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: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -972.686294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.686294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.686294 (E_RNA) where: Base-Base interactions energy: -668.084 where: short stacking energy: -286.154 Base-Backbone interact. energy: -1.528 local terms energy: -303.073873 where: bonds (distance) C4'-P energy: -56.663 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -64.831 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -82.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -941.034239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.034239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.034239 (E_RNA) where: Base-Base interactions energy: -629.386 where: short stacking energy: -265.257 Base-Backbone interact. energy: -1.037 local terms energy: -310.611227 where: bonds (distance) C4'-P energy: -58.355 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -66.429 flat angles P-C4'-P energy: -48.151 tors. eta vs tors. theta energy: -82.412 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: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -872.245702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.245702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.245702 (E_RNA) where: Base-Base interactions energy: -586.528 where: short stacking energy: -259.183 Base-Backbone interact. energy: 3.056 local terms energy: -288.774542 where: bonds (distance) C4'-P energy: -60.387 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -45.894 tors. eta vs tors. theta energy: -71.267 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: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -771.141890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.141890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.141890 (E_RNA) where: Base-Base interactions energy: -515.073 where: short stacking energy: -217.360 Base-Backbone interact. energy: -1.198 local terms energy: -254.871329 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -60.770 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -52.428 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: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -720.481712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.481712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.481712 (E_RNA) where: Base-Base interactions energy: -474.739 where: short stacking energy: -203.472 Base-Backbone interact. energy: -1.996 local terms energy: -243.746617 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -56.021 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: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -741.509585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.509585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.509585 (E_RNA) where: Base-Base interactions energy: -500.675 where: short stacking energy: -216.072 Base-Backbone interact. energy: -0.903 local terms energy: -239.930736 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -55.027 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: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -661.585718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.585718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.585718 (E_RNA) where: Base-Base interactions energy: -435.395 where: short stacking energy: -183.583 Base-Backbone interact. energy: -1.137 local terms energy: -225.053473 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -57.273 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -28.890 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -439.205816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.205816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.205816 (E_RNA) where: Base-Base interactions energy: -228.028 where: short stacking energy: -109.964 Base-Backbone interact. energy: -0.172 local terms energy: -211.006176 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -254.809662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.809662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.809662 (E_RNA) where: Base-Base interactions energy: -96.423 where: short stacking energy: -62.206 Base-Backbone interact. energy: 0.528 local terms energy: -158.914600 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: 2.979 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: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -244.925781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.925781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.925781 (E_RNA) where: Base-Base interactions energy: -90.957 where: short stacking energy: -74.101 Base-Backbone interact. energy: 4.327 local terms energy: -158.296286 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: 8.437 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: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -962.795530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.795530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.795530 (E_RNA) where: Base-Base interactions energy: -660.427 where: short stacking energy: -284.104 Base-Backbone interact. energy: -1.616 local terms energy: -300.752757 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -66.946 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -84.522 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: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -964.333500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.333500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.333500 (E_RNA) where: Base-Base interactions energy: -661.331 where: short stacking energy: -283.589 Base-Backbone interact. energy: -1.459 local terms energy: -301.543892 where: bonds (distance) C4'-P energy: -57.782 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -84.811 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -851.716836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.716836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.716836 (E_RNA) where: Base-Base interactions energy: -580.886 where: short stacking energy: -255.030 Base-Backbone interact. energy: 0.554 local terms energy: -271.385320 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -57.116 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -76.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -791.292609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.292609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.292609 (E_RNA) where: Base-Base interactions energy: -522.709 where: short stacking energy: -224.047 Base-Backbone interact. energy: 0.771 local terms energy: -269.355196 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -58.985 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -43.583 tors. eta vs tors. theta energy: -64.739 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: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -741.743247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.743247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.743247 (E_RNA) where: Base-Base interactions energy: -488.584 where: short stacking energy: -220.864 Base-Backbone interact. energy: -1.401 local terms energy: -251.758207 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -58.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -757.782443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.782443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.782443 (E_RNA) where: Base-Base interactions energy: -509.078 where: short stacking energy: -219.801 Base-Backbone interact. energy: 1.926 local terms energy: -250.630587 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -56.009 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -64.961 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: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -636.828180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.828180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.828180 (E_RNA) where: Base-Base interactions energy: -379.487 where: short stacking energy: -166.899 Base-Backbone interact. energy: -1.070 local terms energy: -256.270711 where: bonds (distance) C4'-P energy: -61.084 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -58.288 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -45.994 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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -427.248554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.248554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.248554 (E_RNA) where: Base-Base interactions energy: -231.398 where: short stacking energy: -113.561 Base-Backbone interact. energy: -0.443 local terms energy: -195.407546 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -16.260 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: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -308.686253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.686253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.686253 (E_RNA) where: Base-Base interactions energy: -143.635 where: short stacking energy: -91.095 Base-Backbone interact. energy: 1.602 local terms energy: -166.653186 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: 1.589 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: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -256.956401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.956401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.956401 (E_RNA) where: Base-Base interactions energy: -107.985 where: short stacking energy: -103.724 Base-Backbone interact. energy: 2.806 local terms energy: -151.777747 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -6.864 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: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -981.024970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.024970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.024970 (E_RNA) where: Base-Base interactions energy: -660.194 where: short stacking energy: -298.276 Base-Backbone interact. energy: -3.879 local terms energy: -316.951409 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -68.794 flat angles P-C4'-P energy: -49.195 tors. eta vs tors. theta energy: -88.745 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: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -967.219903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.219903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.219903 (E_RNA) where: Base-Base interactions energy: -664.517 where: short stacking energy: -286.100 Base-Backbone interact. energy: 0.876 local terms energy: -303.578978 where: bonds (distance) C4'-P energy: -60.246 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -65.017 flat angles P-C4'-P energy: -46.027 tors. eta vs tors. theta energy: -86.315 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -864.079065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.079065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.079065 (E_RNA) where: Base-Base interactions energy: -559.200 where: short stacking energy: -248.195 Base-Backbone interact. energy: -1.212 local terms energy: -303.667459 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -65.208 flat angles C4'-P-C4' energy: -58.348 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -79.500 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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -801.744262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.744262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.744262 (E_RNA) where: Base-Base interactions energy: -544.678 where: short stacking energy: -236.294 Base-Backbone interact. energy: -1.440 local terms energy: -255.625696 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -70.052 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -751.472309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.472309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.472309 (E_RNA) where: Base-Base interactions energy: -489.699 where: short stacking energy: -220.240 Base-Backbone interact. energy: 0.935 local terms energy: -262.708898 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -58.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -777.774989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.774989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.774989 (E_RNA) where: Base-Base interactions energy: -509.951 where: short stacking energy: -218.118 Base-Backbone interact. energy: 2.350 local terms energy: -270.173357 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -41.169 tors. eta vs tors. theta energy: -67.915 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: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -621.376577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.376577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.376577 (E_RNA) where: Base-Base interactions energy: -378.971 where: short stacking energy: -176.622 Base-Backbone interact. energy: 0.895 local terms energy: -243.300973 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -42.087 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: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -448.866953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.866953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.866953 (E_RNA) where: Base-Base interactions energy: -243.696 where: short stacking energy: -132.398 Base-Backbone interact. energy: 0.134 local terms energy: -205.304789 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -26.371 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: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -309.093257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.093257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.093257 (E_RNA) where: Base-Base interactions energy: -140.446 where: short stacking energy: -103.749 Base-Backbone interact. energy: 2.436 local terms energy: -171.083120 where: bonds (distance) C4'-P energy: -58.524 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -9.079 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: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -235.411148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.411148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.411148 (E_RNA) where: Base-Base interactions energy: -74.390 where: short stacking energy: -56.447 Base-Backbone interact. energy: 2.652 local terms energy: -163.673592 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: 7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -975.465845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.465845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.465845 (E_RNA) where: Base-Base interactions energy: -665.767 where: short stacking energy: -283.793 Base-Backbone interact. energy: -2.016 local terms energy: -307.682682 where: bonds (distance) C4'-P energy: -58.089 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -68.079 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -86.653 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: 264 Temperature: 0.950000 Total energy: -956.930211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.930211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.930211 (E_RNA) where: Base-Base interactions energy: -655.440 where: short stacking energy: -292.637 Base-Backbone interact. energy: -1.726 local terms energy: -299.764761 where: bonds (distance) C4'-P energy: -58.816 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -85.960 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: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -840.392867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.392867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.392867 (E_RNA) where: Base-Base interactions energy: -561.653 where: short stacking energy: -259.155 Base-Backbone interact. energy: -0.872 local terms energy: -277.868568 where: bonds (distance) C4'-P energy: -57.901 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -66.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -826.457218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.457218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.457218 (E_RNA) where: Base-Base interactions energy: -536.968 where: short stacking energy: -249.512 Base-Backbone interact. energy: 0.370 local terms energy: -289.859240 where: bonds (distance) C4'-P energy: -54.984 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -66.170 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -76.436 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: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -737.854971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.854971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.854971 (E_RNA) where: Base-Base interactions energy: -488.684 where: short stacking energy: -226.441 Base-Backbone interact. energy: -0.008 local terms energy: -249.163420 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -62.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -769.108902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.108902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.108902 (E_RNA) where: Base-Base interactions energy: -528.529 where: short stacking energy: -221.479 Base-Backbone interact. energy: -0.951 local terms energy: -239.628495 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -67.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -615.831934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.831934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.831934 (E_RNA) where: Base-Base interactions energy: -397.935 where: short stacking energy: -184.470 Base-Backbone interact. energy: -2.709 local terms energy: -215.188533 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -428.969976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.969976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.969976 (E_RNA) where: Base-Base interactions energy: -248.618 where: short stacking energy: -120.569 Base-Backbone interact. energy: 0.417 local terms energy: -180.768321 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -274.951239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.951239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.951239 (E_RNA) where: Base-Base interactions energy: -117.529 where: short stacking energy: -89.089 Base-Backbone interact. energy: -1.503 local terms energy: -155.919203 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: 5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -240.202069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.202069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.202069 (E_RNA) where: Base-Base interactions energy: -92.163 where: short stacking energy: -72.813 Base-Backbone interact. energy: -0.153 local terms energy: -147.885817 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -26.768 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: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -989.224499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.224499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.224499 (E_RNA) where: Base-Base interactions energy: -664.328 where: short stacking energy: -302.746 Base-Backbone interact. energy: -0.788 local terms energy: -324.108992 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -72.419 flat angles P-C4'-P energy: -49.511 tors. eta vs tors. theta energy: -84.504 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: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -969.807825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.807825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.807825 (E_RNA) where: Base-Base interactions energy: -653.635 where: short stacking energy: -292.007 Base-Backbone interact. energy: -1.563 local terms energy: -314.610548 where: bonds (distance) C4'-P energy: -57.813 bonds (distance) P-C4' energy: -61.423 flat angles C4'-P-C4' energy: -64.844 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -90.377 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: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -823.492026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.492026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.492026 (E_RNA) where: Base-Base interactions energy: -538.891 where: short stacking energy: -243.675 Base-Backbone interact. energy: 0.378 local terms energy: -284.979388 where: bonds (distance) C4'-P energy: -56.492 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -68.230 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: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -774.749487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.749487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.749487 (E_RNA) where: Base-Base interactions energy: -505.205 where: short stacking energy: -233.299 Base-Backbone interact. energy: -1.495 local terms energy: -268.049479 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -68.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -743.585368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.585368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.585368 (E_RNA) where: Base-Base interactions energy: -472.306 where: short stacking energy: -226.283 Base-Backbone interact. energy: -0.168 local terms energy: -271.110952 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -60.947 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -59.444 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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -788.198290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.198290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.198290 (E_RNA) where: Base-Base interactions energy: -519.963 where: short stacking energy: -210.879 Base-Backbone interact. energy: -1.235 local terms energy: -267.000535 where: bonds (distance) C4'-P energy: -59.636 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -63.741 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: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -604.762807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.762807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.762807 (E_RNA) where: Base-Base interactions energy: -394.659 where: short stacking energy: -183.221 Base-Backbone interact. energy: -2.929 local terms energy: -207.174548 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -460.199037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.199037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.199037 (E_RNA) where: Base-Base interactions energy: -262.556 where: short stacking energy: -126.816 Base-Backbone interact. energy: -0.439 local terms energy: -197.203868 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -274.061504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.061504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.061504 (E_RNA) where: Base-Base interactions energy: -104.053 where: short stacking energy: -95.868 Base-Backbone interact. energy: 0.442 local terms energy: -170.450184 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -3.339 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: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -249.823300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.823300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.823300 (E_RNA) where: Base-Base interactions energy: -96.662 where: short stacking energy: -62.101 Base-Backbone interact. energy: -1.650 local terms energy: -151.511124 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: 6.210 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: 266 Temperature: 0.900000 Total energy: -986.636639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.636639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.636639 (E_RNA) where: Base-Base interactions energy: -666.510 where: short stacking energy: -291.192 Base-Backbone interact. energy: -1.271 local terms energy: -318.855698 where: bonds (distance) C4'-P energy: -57.042 bonds (distance) P-C4' energy: -65.083 flat angles C4'-P-C4' energy: -68.748 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: -81.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -950.998899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.998899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.998899 (E_RNA) where: Base-Base interactions energy: -642.937 where: short stacking energy: -291.051 Base-Backbone interact. energy: -3.741 local terms energy: -304.320159 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -66.433 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -86.021 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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -862.977135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.977135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.977135 (E_RNA) where: Base-Base interactions energy: -571.900 where: short stacking energy: -271.224 Base-Backbone interact. energy: -1.516 local terms energy: -289.561233 where: bonds (distance) C4'-P energy: -55.229 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -75.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -772.236190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.236190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.236190 (E_RNA) where: Base-Base interactions energy: -510.248 where: short stacking energy: -223.318 Base-Backbone interact. energy: -2.321 local terms energy: -259.667194 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -55.318 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -63.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -786.081367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.081367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.081367 (E_RNA) where: Base-Base interactions energy: -516.261 where: short stacking energy: -231.134 Base-Backbone interact. energy: -1.141 local terms energy: -268.678889 where: bonds (distance) C4'-P energy: -52.479 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -61.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -720.529169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.529169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.529169 (E_RNA) where: Base-Base interactions energy: -481.400 where: short stacking energy: -214.885 Base-Backbone interact. energy: 1.312 local terms energy: -240.441016 where: bonds (distance) C4'-P energy: -56.666 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -46.315 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: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -568.511537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.511537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.511537 (E_RNA) where: Base-Base interactions energy: -355.742 where: short stacking energy: -175.231 Base-Backbone interact. energy: -1.287 local terms energy: -211.482274 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -28.335 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: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -462.312259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.312259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.312259 (E_RNA) where: Base-Base interactions energy: -274.598 where: short stacking energy: -140.643 Base-Backbone interact. energy: -0.922 local terms energy: -186.791889 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -256.032559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.032559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.032559 (E_RNA) where: Base-Base interactions energy: -79.335 where: short stacking energy: -74.481 Base-Backbone interact. energy: 0.562 local terms energy: -177.259201 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -6.228 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: 266 Temperature: 1.350000 Total energy: -227.806329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.806329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.806329 (E_RNA) where: Base-Base interactions energy: -72.945 where: short stacking energy: -63.204 Base-Backbone interact. energy: 0.053 local terms energy: -154.914578 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: 5.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -982.093973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.093973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.093973 (E_RNA) where: Base-Base interactions energy: -661.695 where: short stacking energy: -300.320 Base-Backbone interact. energy: -2.265 local terms energy: -318.134205 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -67.796 flat angles P-C4'-P energy: -47.251 tors. eta vs tors. theta energy: -91.447 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -963.370137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.370137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.370137 (E_RNA) where: Base-Base interactions energy: -643.722 where: short stacking energy: -299.608 Base-Backbone interact. energy: 2.257 local terms energy: -321.905718 where: bonds (distance) C4'-P energy: -56.735 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -62.449 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -88.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -854.983102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.983102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.983102 (E_RNA) where: Base-Base interactions energy: -577.796 where: short stacking energy: -244.639 Base-Backbone interact. energy: -0.365 local terms energy: -276.821506 where: bonds (distance) C4'-P energy: -54.587 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -73.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -767.665832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.665832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.665832 (E_RNA) where: Base-Base interactions energy: -495.079 where: short stacking energy: -232.665 Base-Backbone interact. energy: -1.046 local terms energy: -271.541161 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -55.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -752.179659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.179659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.179659 (E_RNA) where: Base-Base interactions energy: -507.335 where: short stacking energy: -222.046 Base-Backbone interact. energy: -1.595 local terms energy: -243.249614 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -63.385 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: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -731.837485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.837485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.837485 (E_RNA) where: Base-Base interactions energy: -497.949 where: short stacking energy: -219.082 Base-Backbone interact. energy: -1.237 local terms energy: -232.651909 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -584.649578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.649578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.649578 (E_RNA) where: Base-Base interactions energy: -380.567 where: short stacking energy: -157.797 Base-Backbone interact. energy: 5.424 local terms energy: -209.506215 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -31.257 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: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -450.097508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.097508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.097508 (E_RNA) where: Base-Base interactions energy: -253.612 where: short stacking energy: -157.828 Base-Backbone interact. energy: 0.384 local terms energy: -196.869815 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -27.514 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: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -255.531026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.531026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.531026 (E_RNA) where: Base-Base interactions energy: -85.124 where: short stacking energy: -69.169 Base-Backbone interact. energy: 1.110 local terms energy: -171.516996 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: 13.483 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: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -243.431858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.431858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.431858 (E_RNA) where: Base-Base interactions energy: -80.522 where: short stacking energy: -66.385 Base-Backbone interact. energy: 0.257 local terms energy: -163.166668 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: 3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -974.456554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.456554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.456554 (E_RNA) where: Base-Base interactions energy: -664.827 where: short stacking energy: -293.688 Base-Backbone interact. energy: -2.026 local terms energy: -307.603083 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -69.917 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -92.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -955.399126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.399126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.399126 (E_RNA) where: Base-Base interactions energy: -652.502 where: short stacking energy: -287.072 Base-Backbone interact. energy: -1.533 local terms energy: -301.363521 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -42.872 tors. eta vs tors. theta energy: -89.150 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: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -858.892482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.892482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.892482 (E_RNA) where: Base-Base interactions energy: -569.087 where: short stacking energy: -247.126 Base-Backbone interact. energy: -2.744 local terms energy: -287.060669 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -57.214 flat angles C4'-P-C4' energy: -63.246 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -73.904 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: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -775.969309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.969309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.969309 (E_RNA) where: Base-Base interactions energy: -506.646 where: short stacking energy: -210.670 Base-Backbone interact. energy: -0.147 local terms energy: -269.175688 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -63.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -735.220432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.220432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.220432 (E_RNA) where: Base-Base interactions energy: -492.664 where: short stacking energy: -242.159 Base-Backbone interact. energy: 0.173 local terms energy: -242.728965 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -53.252 flat angles C4'-P-C4' energy: -56.387 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -61.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -702.892122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.892122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.892122 (E_RNA) where: Base-Base interactions energy: -467.873 where: short stacking energy: -200.017 Base-Backbone interact. energy: -1.200 local terms energy: -233.818795 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -580.744814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744814 (E_RNA) where: Base-Base interactions energy: -364.321 where: short stacking energy: -175.927 Base-Backbone interact. energy: 0.643 local terms energy: -217.065906 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -35.104 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: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -437.484002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.484002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.484002 (E_RNA) where: Base-Base interactions energy: -246.756 where: short stacking energy: -132.634 Base-Backbone interact. energy: -0.844 local terms energy: -189.883856 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -22.351 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: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -250.512599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.512599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.512599 (E_RNA) where: Base-Base interactions energy: -86.483 where: short stacking energy: -60.091 Base-Backbone interact. energy: -0.619 local terms energy: -163.410401 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -56.341 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: 9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -239.119629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.119629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.119629 (E_RNA) where: Base-Base interactions energy: -58.195 where: short stacking energy: -48.467 Base-Backbone interact. energy: -1.023 local terms energy: -179.901195 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -970.304248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.304248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.304248 (E_RNA) where: Base-Base interactions energy: -657.323 where: short stacking energy: -290.651 Base-Backbone interact. energy: -1.437 local terms energy: -311.543495 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -62.172 flat angles C4'-P-C4' energy: -66.575 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -87.348 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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -967.069278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.069278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.069278 (E_RNA) where: Base-Base interactions energy: -639.706 where: short stacking energy: -299.885 Base-Backbone interact. energy: -0.819 local terms energy: -326.544078 where: bonds (distance) C4'-P energy: -61.103 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -67.669 flat angles P-C4'-P energy: -49.996 tors. eta vs tors. theta energy: -91.815 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: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -897.168278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.168278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.168278 (E_RNA) where: Base-Base interactions energy: -597.529 where: short stacking energy: -253.609 Base-Backbone interact. energy: -0.933 local terms energy: -298.706879 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -71.206 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -74.228 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: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -770.339696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.339696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.339696 (E_RNA) where: Base-Base interactions energy: -490.043 where: short stacking energy: -217.509 Base-Backbone interact. energy: -0.580 local terms energy: -279.716590 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -60.667 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -62.007 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: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -738.470140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.470140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.470140 (E_RNA) where: Base-Base interactions energy: -467.576 where: short stacking energy: -207.806 Base-Backbone interact. energy: 2.158 local terms energy: -273.051676 where: bonds (distance) C4'-P energy: -58.538 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -54.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -688.351836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.351836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.351836 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -199.916 Base-Backbone interact. energy: -2.063 local terms energy: -248.879807 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -58.010 flat angles P-C4'-P energy: -43.680 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -597.294855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.294855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.294855 (E_RNA) where: Base-Base interactions energy: -373.494 where: short stacking energy: -175.256 Base-Backbone interact. energy: 0.548 local terms energy: -224.348411 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -41.168 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: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -442.856149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.856149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.856149 (E_RNA) where: Base-Base interactions energy: -247.084 where: short stacking energy: -118.940 Base-Backbone interact. energy: -1.410 local terms energy: -194.361703 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -276.765572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.765572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.765572 (E_RNA) where: Base-Base interactions energy: -122.827 where: short stacking energy: -77.330 Base-Backbone interact. energy: -0.252 local terms energy: -153.686870 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: 3.875 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: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -268.731941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.731941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.731941 (E_RNA) where: Base-Base interactions energy: -90.645 where: short stacking energy: -79.219 Base-Backbone interact. energy: -0.951 local terms energy: -177.135719 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: 0.863 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: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -961.662726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.662726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.662726 (E_RNA) where: Base-Base interactions energy: -652.855 where: short stacking energy: -301.381 Base-Backbone interact. energy: -1.079 local terms energy: -307.728770 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -52.391 tors. eta vs tors. theta energy: -93.130 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: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -970.946053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.946053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.946053 (E_RNA) where: Base-Base interactions energy: -662.968 where: short stacking energy: -292.603 Base-Backbone interact. energy: -2.513 local terms energy: -305.464694 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -65.174 flat angles P-C4'-P energy: -47.554 tors. eta vs tors. theta energy: -87.728 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: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -876.290345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.290345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.290345 (E_RNA) where: Base-Base interactions energy: -580.688 where: short stacking energy: -263.363 Base-Backbone interact. energy: -1.743 local terms energy: -293.859670 where: bonds (distance) C4'-P energy: -63.973 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -62.758 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -81.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -778.902809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.902809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.902809 (E_RNA) where: Base-Base interactions energy: -504.516 where: short stacking energy: -237.497 Base-Backbone interact. energy: 2.134 local terms energy: -276.520785 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -60.323 flat angles C4'-P-C4' energy: -60.543 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -66.854 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: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -744.195099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.195099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.195099 (E_RNA) where: Base-Base interactions energy: -478.428 where: short stacking energy: -213.804 Base-Backbone interact. energy: 1.234 local terms energy: -267.001400 where: bonds (distance) C4'-P energy: -56.236 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -62.082 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -650.140004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.140004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.140004 (E_RNA) where: Base-Base interactions energy: -399.343 where: short stacking energy: -192.630 Base-Backbone interact. energy: 0.955 local terms energy: -251.751294 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -61.824 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -37.385 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: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -599.408619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.408619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.408619 (E_RNA) where: Base-Base interactions energy: -392.034 where: short stacking energy: -188.404 Base-Backbone interact. energy: -0.623 local terms energy: -206.752031 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -42.836 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: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -452.437151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.437151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.437151 (E_RNA) where: Base-Base interactions energy: -246.089 where: short stacking energy: -144.355 Base-Backbone interact. energy: -0.752 local terms energy: -205.595462 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -303.965690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.965690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.965690 (E_RNA) where: Base-Base interactions energy: -127.154 where: short stacking energy: -112.707 Base-Backbone interact. energy: -0.652 local terms energy: -176.159543 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -26.004 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: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -239.957376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.957376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.957376 (E_RNA) where: Base-Base interactions energy: -81.941 where: short stacking energy: -75.421 Base-Backbone interact. energy: -0.946 local terms energy: -157.069763 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: 9.977 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: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -980.405357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.405357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.405357 (E_RNA) where: Base-Base interactions energy: -654.094 where: short stacking energy: -302.868 Base-Backbone interact. energy: -0.317 local terms energy: -325.994450 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -67.199 flat angles P-C4'-P energy: -46.370 tors. eta vs tors. theta energy: -92.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -960.783019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.783019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.783019 (E_RNA) where: Base-Base interactions energy: -657.785 where: short stacking energy: -290.103 Base-Backbone interact. energy: -2.281 local terms energy: -300.716321 where: bonds (distance) C4'-P energy: -54.866 bonds (distance) P-C4' energy: -60.381 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -82.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -886.746892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.746892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.746892 (E_RNA) where: Base-Base interactions energy: -582.008 where: short stacking energy: -265.517 Base-Backbone interact. energy: -1.356 local terms energy: -303.382750 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -63.566 flat angles C4'-P-C4' energy: -67.571 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -78.642 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: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -771.115821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.115821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.115821 (E_RNA) where: Base-Base interactions energy: -499.727 where: short stacking energy: -237.223 Base-Backbone interact. energy: -0.794 local terms energy: -270.594721 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -43.521 tors. eta vs tors. theta energy: -68.057 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: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -749.914765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.914765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.914765 (E_RNA) where: Base-Base interactions energy: -502.054 where: short stacking energy: -216.278 Base-Backbone interact. energy: 1.167 local terms energy: -249.027283 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -59.677 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: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -637.958061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.958061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.958061 (E_RNA) where: Base-Base interactions energy: -399.263 where: short stacking energy: -191.045 Base-Backbone interact. energy: 0.818 local terms energy: -239.513336 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -57.014 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -36.661 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -576.723359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.723359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.723359 (E_RNA) where: Base-Base interactions energy: -370.921 where: short stacking energy: -172.672 Base-Backbone interact. energy: 1.505 local terms energy: -207.308076 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -30.731 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: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -451.641922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.641922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.641922 (E_RNA) where: Base-Base interactions energy: -250.696 where: short stacking energy: -139.985 Base-Backbone interact. energy: -1.367 local terms energy: -199.579288 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -56.036 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -21.386 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: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -338.298356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.298356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.298356 (E_RNA) where: Base-Base interactions energy: -168.344 where: short stacking energy: -91.870 Base-Backbone interact. energy: -0.539 local terms energy: -169.415594 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -14.072 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -251.487761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.487761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.487761 (E_RNA) where: Base-Base interactions energy: -94.733 where: short stacking energy: -80.469 Base-Backbone interact. energy: 1.263 local terms energy: -158.017855 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -57.138 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: 11.876 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: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -972.468491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.468491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.468491 (E_RNA) where: Base-Base interactions energy: -666.153 where: short stacking energy: -287.723 Base-Backbone interact. energy: 0.017 local terms energy: -306.332759 where: bonds (distance) C4'-P energy: -53.034 bonds (distance) P-C4' energy: -66.807 flat angles C4'-P-C4' energy: -67.572 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -84.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -949.640374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.640374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.640374 (E_RNA) where: Base-Base interactions energy: -636.469 where: short stacking energy: -291.698 Base-Backbone interact. energy: -0.176 local terms energy: -312.995531 where: bonds (distance) C4'-P energy: -57.910 bonds (distance) P-C4' energy: -66.798 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -85.531 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: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -857.228404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.228404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.228404 (E_RNA) where: Base-Base interactions energy: -558.301 where: short stacking energy: -249.581 Base-Backbone interact. energy: -1.947 local terms energy: -296.980276 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -69.494 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -79.952 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: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -793.955535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.955535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.955535 (E_RNA) where: Base-Base interactions energy: -525.227 where: short stacking energy: -231.592 Base-Backbone interact. energy: 1.783 local terms energy: -270.511542 where: bonds (distance) C4'-P energy: -61.195 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -65.224 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -49.078 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: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -787.186786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.186786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.186786 (E_RNA) where: Base-Base interactions energy: -511.946 where: short stacking energy: -238.597 Base-Backbone interact. energy: -0.869 local terms energy: -274.371789 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -62.712 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -67.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -627.700130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.700130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.700130 (E_RNA) where: Base-Base interactions energy: -409.057 where: short stacking energy: -192.941 Base-Backbone interact. energy: 2.918 local terms energy: -221.560690 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -48.265 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: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -541.367219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.367219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.367219 (E_RNA) where: Base-Base interactions energy: -351.063 where: short stacking energy: -159.486 Base-Backbone interact. energy: -0.274 local terms energy: -190.029785 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -453.805172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.805172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.805172 (E_RNA) where: Base-Base interactions energy: -260.528 where: short stacking energy: -121.614 Base-Backbone interact. energy: -0.126 local terms energy: -193.151365 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -24.395 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: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -249.189759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.189759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.189759 (E_RNA) where: Base-Base interactions energy: -88.830 where: short stacking energy: -73.510 Base-Backbone interact. energy: 1.882 local terms energy: -162.242143 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -7.478 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: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -232.905713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.905713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.905713 (E_RNA) where: Base-Base interactions energy: -81.054 where: short stacking energy: -67.873 Base-Backbone interact. energy: 0.572 local terms energy: -152.423412 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: 7.647 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: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -959.614130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.614130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.614130 (E_RNA) where: Base-Base interactions energy: -660.539 where: short stacking energy: -279.740 Base-Backbone interact. energy: 0.233 local terms energy: -299.308153 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -58.937 flat angles C4'-P-C4' energy: -67.743 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -80.339 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: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -926.087891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.087891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.087891 (E_RNA) where: Base-Base interactions energy: -631.743 where: short stacking energy: -287.289 Base-Backbone interact. energy: -1.208 local terms energy: -293.136781 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -83.680 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: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -849.337234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.337234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.337234 (E_RNA) where: Base-Base interactions energy: -570.901 where: short stacking energy: -254.824 Base-Backbone interact. energy: -1.154 local terms energy: -277.281675 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -68.705 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -785.866064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.866064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.866064 (E_RNA) where: Base-Base interactions energy: -522.471 where: short stacking energy: -253.996 Base-Backbone interact. energy: 0.393 local terms energy: -263.787905 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -67.070 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -752.529345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.529345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.529345 (E_RNA) where: Base-Base interactions energy: -498.782 where: short stacking energy: -212.031 Base-Backbone interact. energy: -1.312 local terms energy: -252.434812 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -60.131 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -613.379223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.379223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.379223 (E_RNA) where: Base-Base interactions energy: -379.557 where: short stacking energy: -177.995 Base-Backbone interact. energy: -3.466 local terms energy: -230.356266 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -58.286 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -35.134 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: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -521.139990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.139990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.139990 (E_RNA) where: Base-Base interactions energy: -317.186 where: short stacking energy: -163.350 Base-Backbone interact. energy: -1.697 local terms energy: -202.256924 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -31.295 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: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -462.433121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.433121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.433121 (E_RNA) where: Base-Base interactions energy: -281.877 where: short stacking energy: -140.504 Base-Backbone interact. energy: -0.761 local terms energy: -179.794890 where: bonds (distance) C4'-P energy: -61.479 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -16.487 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: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -255.797556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.797556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.797556 (E_RNA) where: Base-Base interactions energy: -75.588 where: short stacking energy: -72.197 Base-Backbone interact. energy: -1.405 local terms energy: -178.804091 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: 11.158 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: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -235.421392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.421392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.421392 (E_RNA) where: Base-Base interactions energy: -71.255 where: short stacking energy: -66.020 Base-Backbone interact. energy: -1.167 local terms energy: -163.000101 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -62.036 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: 12.111 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: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -955.719203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.719203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.719203 (E_RNA) where: Base-Base interactions energy: -638.036 where: short stacking energy: -291.210 Base-Backbone interact. energy: -0.609 local terms energy: -317.074452 where: bonds (distance) C4'-P energy: -62.899 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -68.299 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -83.446 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: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -940.702254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.702254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.702254 (E_RNA) where: Base-Base interactions energy: -633.546 where: short stacking energy: -279.579 Base-Backbone interact. energy: -1.600 local terms energy: -305.555855 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -58.044 flat angles C4'-P-C4' energy: -70.116 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -91.594 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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -858.062124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.062124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.062124 (E_RNA) where: Base-Base interactions energy: -579.996 where: short stacking energy: -251.399 Base-Backbone interact. energy: -1.088 local terms energy: -276.978396 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -66.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -791.252532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.252532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.252532 (E_RNA) where: Base-Base interactions energy: -521.090 where: short stacking energy: -244.967 Base-Backbone interact. energy: -0.730 local terms energy: -269.432963 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -59.279 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -69.190 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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -720.358582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.358582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.358582 (E_RNA) where: Base-Base interactions energy: -460.986 where: short stacking energy: -221.388 Base-Backbone interact. energy: -1.102 local terms energy: -258.269695 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -61.385 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: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -635.209479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.209479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.209479 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -193.497 Base-Backbone interact. energy: -1.836 local terms energy: -222.973867 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -55.485 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -503.438574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.438574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.438574 (E_RNA) where: Base-Base interactions energy: -299.057 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.988 local terms energy: -203.393657 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -450.073136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.073136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.073136 (E_RNA) where: Base-Base interactions energy: -251.601 where: short stacking energy: -131.444 Base-Backbone interact. energy: -1.056 local terms energy: -197.415472 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -25.486 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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -259.884043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.884043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.884043 (E_RNA) where: Base-Base interactions energy: -86.438 where: short stacking energy: -76.107 Base-Backbone interact. energy: 2.361 local terms energy: -175.807176 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -58.697 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -7.110 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -237.020751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.020751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.020751 (E_RNA) where: Base-Base interactions energy: -56.364 where: short stacking energy: -56.364 Base-Backbone interact. energy: 2.910 local terms energy: -183.566750 where: bonds (distance) C4'-P energy: -57.682 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -3.460 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: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -962.470811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.470811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.470811 (E_RNA) where: Base-Base interactions energy: -651.893 where: short stacking energy: -280.494 Base-Backbone interact. energy: -1.056 local terms energy: -309.522399 where: bonds (distance) C4'-P energy: -56.300 bonds (distance) P-C4' energy: -63.046 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -82.686 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: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -962.788271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.788271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.788271 (E_RNA) where: Base-Base interactions energy: -663.239 where: short stacking energy: -292.583 Base-Backbone interact. energy: -1.603 local terms energy: -297.946353 where: bonds (distance) C4'-P energy: -57.009 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -86.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -853.366133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.366133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.366133 (E_RNA) where: Base-Base interactions energy: -584.275 where: short stacking energy: -257.363 Base-Backbone interact. energy: -0.109 local terms energy: -268.982507 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -69.346 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: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -811.398233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.398233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.398233 (E_RNA) where: Base-Base interactions energy: -535.879 where: short stacking energy: -239.422 Base-Backbone interact. energy: -1.118 local terms energy: -274.400960 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -63.331 flat angles P-C4'-P energy: -45.544 tors. eta vs tors. theta energy: -73.021 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: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -750.832911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.832911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.832911 (E_RNA) where: Base-Base interactions energy: -488.824 where: short stacking energy: -225.955 Base-Backbone interact. energy: 0.137 local terms energy: -262.146266 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -61.278 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: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -649.801501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.801501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.801501 (E_RNA) where: Base-Base interactions energy: -420.220 where: short stacking energy: -195.989 Base-Backbone interact. energy: -2.678 local terms energy: -226.903669 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -46.412 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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -499.942474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.942474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.942474 (E_RNA) where: Base-Base interactions energy: -303.047 where: short stacking energy: -142.235 Base-Backbone interact. energy: -1.841 local terms energy: -195.054723 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -15.513 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: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -435.673507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.673507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.673507 (E_RNA) where: Base-Base interactions energy: -246.554 where: short stacking energy: -135.790 Base-Backbone interact. energy: 0.853 local terms energy: -189.972519 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -60.678 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -22.868 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: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -330.322043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.322043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.322043 (E_RNA) where: Base-Base interactions energy: -146.994 where: short stacking energy: -90.299 Base-Backbone interact. energy: -0.928 local terms energy: -182.400368 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -15.027 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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -236.319356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.319356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.319356 (E_RNA) where: Base-Base interactions energy: -67.738 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.134 local terms energy: -168.447120 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: 6.395 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: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -961.944085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.944085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.944085 (E_RNA) where: Base-Base interactions energy: -640.220 where: short stacking energy: -277.193 Base-Backbone interact. energy: -0.892 local terms energy: -320.832705 where: bonds (distance) C4'-P energy: -60.436 bonds (distance) P-C4' energy: -61.313 flat angles C4'-P-C4' energy: -63.979 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -90.930 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: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -954.379664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.379664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.379664 (E_RNA) where: Base-Base interactions energy: -657.751 where: short stacking energy: -296.103 Base-Backbone interact. energy: 0.068 local terms energy: -296.696170 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -63.328 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -89.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -859.197851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.197851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.197851 (E_RNA) where: Base-Base interactions energy: -567.368 where: short stacking energy: -260.052 Base-Backbone interact. energy: -0.824 local terms energy: -291.005382 where: bonds (distance) C4'-P energy: -55.503 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -65.902 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -78.466 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: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -812.098993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.098993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.098993 (E_RNA) where: Base-Base interactions energy: -523.242 where: short stacking energy: -238.896 Base-Backbone interact. energy: -2.095 local terms energy: -286.761421 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -48.095 tors. eta vs tors. theta energy: -71.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -757.759964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.759964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.759964 (E_RNA) where: Base-Base interactions energy: -481.476 where: short stacking energy: -228.087 Base-Backbone interact. energy: -0.652 local terms energy: -275.631412 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -75.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -641.619981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.619981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.619981 (E_RNA) where: Base-Base interactions energy: -410.035 where: short stacking energy: -184.039 Base-Backbone interact. energy: -1.090 local terms energy: -230.494897 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -43.024 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: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -487.138881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.138881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.138881 (E_RNA) where: Base-Base interactions energy: -265.521 where: short stacking energy: -138.663 Base-Backbone interact. energy: -0.879 local terms energy: -220.739674 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -44.281 tors. eta vs tors. theta energy: -29.608 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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -446.655872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.655872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.655872 (E_RNA) where: Base-Base interactions energy: -241.204 where: short stacking energy: -122.022 Base-Backbone interact. energy: -0.977 local terms energy: -204.475395 where: bonds (distance) C4'-P energy: -60.674 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -16.751 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: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -298.077444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.077444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.077444 (E_RNA) where: Base-Base interactions energy: -120.862 where: short stacking energy: -63.498 Base-Backbone interact. energy: 0.216 local terms energy: -177.432066 where: bonds (distance) C4'-P energy: -53.119 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: 7.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -251.086603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.086603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.086603 (E_RNA) where: Base-Base interactions energy: -102.493 where: short stacking energy: -74.095 Base-Backbone interact. energy: 0.464 local terms energy: -149.057403 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: 5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -970.356693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.356693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.356693 (E_RNA) where: Base-Base interactions energy: -664.283 where: short stacking energy: -306.475 Base-Backbone interact. energy: -1.349 local terms energy: -304.724671 where: bonds (distance) C4'-P energy: -58.754 bonds (distance) P-C4' energy: -62.527 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -90.279 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: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -968.126274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.126274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.126274 (E_RNA) where: Base-Base interactions energy: -652.299 where: short stacking energy: -291.210 Base-Backbone interact. energy: -1.568 local terms energy: -314.259761 where: bonds (distance) C4'-P energy: -62.284 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -60.217 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -88.218 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: 277 Temperature: 1.000000 Total energy: -855.215872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.215872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.215872 (E_RNA) where: Base-Base interactions energy: -564.039 where: short stacking energy: -254.170 Base-Backbone interact. energy: -0.651 local terms energy: -290.525844 where: bonds (distance) C4'-P energy: -61.661 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -60.604 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -77.957 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: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -780.034679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.034679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.034679 (E_RNA) where: Base-Base interactions energy: -499.739 where: short stacking energy: -241.041 Base-Backbone interact. energy: -0.082 local terms energy: -280.214300 where: bonds (distance) C4'-P energy: -59.463 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -76.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -787.389861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.389861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.389861 (E_RNA) where: Base-Base interactions energy: -521.674 where: short stacking energy: -224.421 Base-Backbone interact. energy: -0.659 local terms energy: -265.056886 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -64.213 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: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -650.589638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.589638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.589638 (E_RNA) where: Base-Base interactions energy: -419.543 where: short stacking energy: -209.435 Base-Backbone interact. energy: 1.579 local terms energy: -232.625461 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -38.202 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: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -491.266187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.266187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.266187 (E_RNA) where: Base-Base interactions energy: -296.864 where: short stacking energy: -134.943 Base-Backbone interact. energy: -0.526 local terms energy: -193.876633 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -17.706 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: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -469.996173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.996173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.996173 (E_RNA) where: Base-Base interactions energy: -278.833 where: short stacking energy: -127.485 Base-Backbone interact. energy: -1.197 local terms energy: -189.965789 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -275.667371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.667371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.667371 (E_RNA) where: Base-Base interactions energy: -123.448 where: short stacking energy: -65.388 Base-Backbone interact. energy: -1.108 local terms energy: -151.111092 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: 10.089 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: 277 Temperature: 1.350000 Total energy: -228.956320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.956320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.956320 (E_RNA) where: Base-Base interactions energy: -88.858 where: short stacking energy: -58.479 Base-Backbone interact. energy: -1.392 local terms energy: -138.707030 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: 9.554 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: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -981.168556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.168556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.168556 (E_RNA) where: Base-Base interactions energy: -657.454 where: short stacking energy: -299.744 Base-Backbone interact. energy: -2.224 local terms energy: -321.489857 where: bonds (distance) C4'-P energy: -60.373 bonds (distance) P-C4' energy: -62.650 flat angles C4'-P-C4' energy: -68.704 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -87.118 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: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -963.315691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.315691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.315691 (E_RNA) where: Base-Base interactions energy: -644.290 where: short stacking energy: -281.480 Base-Backbone interact. energy: -1.123 local terms energy: -317.902679 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -65.984 flat angles C4'-P-C4' energy: -71.852 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -87.960 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: 278 Temperature: 1.000000 Total energy: -850.107900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.107900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.107900 (E_RNA) where: Base-Base interactions energy: -558.766 where: short stacking energy: -266.744 Base-Backbone interact. energy: -1.080 local terms energy: -290.261975 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -59.335 flat angles C4'-P-C4' energy: -62.008 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -77.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -787.295402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.295402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.295402 (E_RNA) where: Base-Base interactions energy: -535.979 where: short stacking energy: -244.183 Base-Backbone interact. energy: -1.469 local terms energy: -249.847296 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -64.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -783.642566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.642566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.642566 (E_RNA) where: Base-Base interactions energy: -531.775 where: short stacking energy: -220.863 Base-Backbone interact. energy: -1.438 local terms energy: -250.429669 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -61.579 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: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -657.855436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.855436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.855436 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -189.535 Base-Backbone interact. energy: -0.623 local terms energy: -227.894625 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -52.461 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -44.555 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: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -523.325036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.325036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.325036 (E_RNA) where: Base-Base interactions energy: -303.976 where: short stacking energy: -143.894 Base-Backbone interact. energy: -1.381 local terms energy: -217.968543 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -38.780 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: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -466.920305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.920305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.920305 (E_RNA) where: Base-Base interactions energy: -259.972 where: short stacking energy: -120.781 Base-Backbone interact. energy: -0.956 local terms energy: -205.992865 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -63.097 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -10.615 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: 278 Temperature: 1.300000 Total energy: -247.965380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.965380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.965380 (E_RNA) where: Base-Base interactions energy: -96.765 where: short stacking energy: -61.127 Base-Backbone interact. energy: -1.379 local terms energy: -149.821387 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: 14.534 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: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -308.133750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.133750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.133750 (E_RNA) where: Base-Base interactions energy: -140.426 where: short stacking energy: -80.646 Base-Backbone interact. energy: -0.530 local terms energy: -167.177900 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -20.745 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: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -986.063505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.063505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.063505 (E_RNA) where: Base-Base interactions energy: -660.486 where: short stacking energy: -290.055 Base-Backbone interact. energy: 0.007 local terms energy: -325.584322 where: bonds (distance) C4'-P energy: -66.271 bonds (distance) P-C4' energy: -64.779 flat angles C4'-P-C4' energy: -63.231 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -86.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -965.067216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.067216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.067216 (E_RNA) where: Base-Base interactions energy: -650.787 where: short stacking energy: -281.999 Base-Backbone interact. energy: -1.245 local terms energy: -313.035728 where: bonds (distance) C4'-P energy: -63.273 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -66.773 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -86.680 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: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -834.658847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.658847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.658847 (E_RNA) where: Base-Base interactions energy: -552.354 where: short stacking energy: -253.849 Base-Backbone interact. energy: 2.629 local terms energy: -284.933576 where: bonds (distance) C4'-P energy: -53.786 bonds (distance) P-C4' energy: -58.582 flat angles C4'-P-C4' energy: -60.641 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -75.267 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: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -778.114626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.114626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.114626 (E_RNA) where: Base-Base interactions energy: -510.866 where: short stacking energy: -239.314 Base-Backbone interact. energy: -1.177 local terms energy: -266.071227 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -75.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -748.807250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.807250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.807250 (E_RNA) where: Base-Base interactions energy: -488.345 where: short stacking energy: -234.697 Base-Backbone interact. energy: -1.271 local terms energy: -259.191594 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -62.020 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -57.920 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: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -635.857394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.857394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.857394 (E_RNA) where: Base-Base interactions energy: -414.121 where: short stacking energy: -189.164 Base-Backbone interact. energy: 1.612 local terms energy: -223.348032 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -45.332 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: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -501.361153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.361153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.361153 (E_RNA) where: Base-Base interactions energy: -303.576 where: short stacking energy: -143.148 Base-Backbone interact. energy: 0.963 local terms energy: -198.747196 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -24.451 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: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -506.674390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.674390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.674390 (E_RNA) where: Base-Base interactions energy: -296.034 where: short stacking energy: -150.653 Base-Backbone interact. energy: -1.555 local terms energy: -209.085033 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -26.292 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: 279 Temperature: 1.300000 Total energy: -256.932154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.932154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.932154 (E_RNA) where: Base-Base interactions energy: -89.508 where: short stacking energy: -85.952 Base-Backbone interact. energy: -0.001 local terms energy: -167.423749 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: 5.387 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: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -300.190888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.190888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.190888 (E_RNA) where: Base-Base interactions energy: -155.972 where: short stacking energy: -91.520 Base-Backbone interact. energy: 1.552 local terms energy: -145.771534 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -989.713670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.713670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.713670 (E_RNA) where: Base-Base interactions energy: -680.018 where: short stacking energy: -307.017 Base-Backbone interact. energy: -1.571 local terms energy: -308.124661 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -60.408 flat angles C4'-P-C4' energy: -71.380 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -90.599 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: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -973.247751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.247751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.247751 (E_RNA) where: Base-Base interactions energy: -669.162 where: short stacking energy: -295.439 Base-Backbone interact. energy: -1.331 local terms energy: -302.755175 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -61.294 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -89.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -833.453117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.453117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.453117 (E_RNA) where: Base-Base interactions energy: -544.883 where: short stacking energy: -248.916 Base-Backbone interact. energy: -1.027 local terms energy: -287.543080 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -55.985 flat angles C4'-P-C4' energy: -61.009 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -74.714 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: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -810.406901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.406901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.406901 (E_RNA) where: Base-Base interactions energy: -543.085 where: short stacking energy: -249.092 Base-Backbone interact. energy: -0.912 local terms energy: -266.409655 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -65.573 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -766.943467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.943467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.943467 (E_RNA) where: Base-Base interactions energy: -487.480 where: short stacking energy: -230.227 Base-Backbone interact. energy: -1.664 local terms energy: -277.799660 where: bonds (distance) C4'-P energy: -60.337 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -60.474 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: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -643.674139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.674139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.674139 (E_RNA) where: Base-Base interactions energy: -390.788 where: short stacking energy: -178.984 Base-Backbone interact. energy: -1.587 local terms energy: -251.298814 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -63.732 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -46.766 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -543.697440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.697440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.697440 (E_RNA) where: Base-Base interactions energy: -324.158 where: short stacking energy: -164.698 Base-Backbone interact. energy: 0.068 local terms energy: -219.607832 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -36.523 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: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -474.041105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.041105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.041105 (E_RNA) where: Base-Base interactions energy: -284.288 where: short stacking energy: -139.749 Base-Backbone interact. energy: 2.439 local terms energy: -192.193019 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -16.120 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: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -326.306646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.306646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.306646 (E_RNA) where: Base-Base interactions energy: -164.854 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.554 local terms energy: -160.898823 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: 0.313 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: 280 Temperature: 1.350000 Total energy: -232.927399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.927399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.927399 (E_RNA) where: Base-Base interactions energy: -65.832 where: short stacking energy: -62.363 Base-Backbone interact. energy: -0.592 local terms energy: -166.503863 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -1.410 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: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -983.594598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.594598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.594598 (E_RNA) where: Base-Base interactions energy: -675.845 where: short stacking energy: -281.410 Base-Backbone interact. energy: -1.900 local terms energy: -305.849268 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -61.206 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -42.421 tors. eta vs tors. theta energy: -85.940 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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -945.589920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.589920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.589920 (E_RNA) where: Base-Base interactions energy: -651.633 where: short stacking energy: -294.381 Base-Backbone interact. energy: -1.384 local terms energy: -292.573496 where: bonds (distance) C4'-P energy: -53.513 bonds (distance) P-C4' energy: -57.966 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -85.929 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: 281 Temperature: 1.000000 Total energy: -846.472046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.472046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.472046 (E_RNA) where: Base-Base interactions energy: -557.070 where: short stacking energy: -259.541 Base-Backbone interact. energy: 0.279 local terms energy: -289.680469 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -60.434 flat angles C4'-P-C4' energy: -61.882 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -76.173 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: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -809.901796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.901796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.901796 (E_RNA) where: Base-Base interactions energy: -526.487 where: short stacking energy: -249.064 Base-Backbone interact. energy: -1.616 local terms energy: -281.799041 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -57.783 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -75.528 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -776.548915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.548915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.548915 (E_RNA) where: Base-Base interactions energy: -508.451 where: short stacking energy: -235.008 Base-Backbone interact. energy: -1.771 local terms energy: -266.327584 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -47.517 tors. eta vs tors. theta energy: -66.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -647.428955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.428955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.428955 (E_RNA) where: Base-Base interactions energy: -424.599 where: short stacking energy: -181.496 Base-Backbone interact. energy: 0.970 local terms energy: -223.800276 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -49.351 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: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -567.589508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.589508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.589508 (E_RNA) where: Base-Base interactions energy: -330.389 where: short stacking energy: -175.219 Base-Backbone interact. energy: -2.238 local terms energy: -234.962091 where: bonds (distance) C4'-P energy: -55.657 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -47.071 flat angles P-C4'-P energy: -34.785 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: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -454.348737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.348737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.348737 (E_RNA) where: Base-Base interactions energy: -252.214 where: short stacking energy: -121.387 Base-Backbone interact. energy: 1.965 local terms energy: -204.099990 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -20.050 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: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -341.322537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.322537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.322537 (E_RNA) where: Base-Base interactions energy: -175.414 where: short stacking energy: -107.680 Base-Backbone interact. energy: -0.055 local terms energy: -165.853871 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -4.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -250.822425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.822425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.822425 (E_RNA) where: Base-Base interactions energy: -92.659 where: short stacking energy: -79.033 Base-Backbone interact. energy: -0.429 local terms energy: -157.734199 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: 1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -991.661296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.661296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.661296 (E_RNA) where: Base-Base interactions energy: -691.299 where: short stacking energy: -301.597 Base-Backbone interact. energy: -2.404 local terms energy: -297.958806 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -86.223 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: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -938.533793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.533793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.533793 (E_RNA) where: Base-Base interactions energy: -635.916 where: short stacking energy: -267.815 Base-Backbone interact. energy: -1.912 local terms energy: -300.706619 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -62.094 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -79.279 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -835.510348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.510348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.510348 (E_RNA) where: Base-Base interactions energy: -549.070 where: short stacking energy: -252.217 Base-Backbone interact. energy: -0.172 local terms energy: -286.268317 where: bonds (distance) C4'-P energy: -59.344 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -62.994 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -69.402 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -811.190056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.190056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.190056 (E_RNA) where: Base-Base interactions energy: -532.661 where: short stacking energy: -248.180 Base-Backbone interact. energy: -1.087 local terms energy: -277.442177 where: bonds (distance) C4'-P energy: -61.741 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -71.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -751.819717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.819717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.819717 (E_RNA) where: Base-Base interactions energy: -491.240 where: short stacking energy: -202.439 Base-Backbone interact. energy: -1.428 local terms energy: -259.151049 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -58.438 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -674.284390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.284390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.284390 (E_RNA) where: Base-Base interactions energy: -418.888 where: short stacking energy: -190.625 Base-Backbone interact. energy: -1.929 local terms energy: -253.467679 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -59.470 flat angles P-C4'-P energy: -43.681 tors. eta vs tors. theta energy: -40.030 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: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -520.209513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.209513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.209513 (E_RNA) where: Base-Base interactions energy: -303.549 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.433 local terms energy: -216.227160 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -46.877 tors. eta vs tors. theta energy: -26.421 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: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -442.448365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.448365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.448365 (E_RNA) where: Base-Base interactions energy: -237.788 where: short stacking energy: -126.009 Base-Backbone interact. energy: 0.136 local terms energy: -204.795833 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -42.811 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -307.956087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.956087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.956087 (E_RNA) where: Base-Base interactions energy: -150.334 where: short stacking energy: -93.630 Base-Backbone interact. energy: -0.476 local terms energy: -157.145742 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -0.486 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: 282 Temperature: 1.350000 Total energy: -238.472081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.472081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.472081 (E_RNA) where: Base-Base interactions energy: -75.484 where: short stacking energy: -65.663 Base-Backbone interact. energy: -0.611 local terms energy: -162.376685 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: 7.717 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: 283 Temperature: 0.900000 Total energy: -974.849828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.849828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.849828 (E_RNA) where: Base-Base interactions energy: -676.757 where: short stacking energy: -299.781 Base-Backbone interact. energy: -1.817 local terms energy: -296.276483 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -69.340 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -85.199 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: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -959.602938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.602938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.602938 (E_RNA) where: Base-Base interactions energy: -655.495 where: short stacking energy: -288.948 Base-Backbone interact. energy: -2.921 local terms energy: -301.186971 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -68.898 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -80.539 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: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -830.646084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.646084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.646084 (E_RNA) where: Base-Base interactions energy: -553.695 where: short stacking energy: -238.787 Base-Backbone interact. energy: -0.802 local terms energy: -276.148793 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -65.796 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -63.587 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: 283 Temperature: 1.050000 Total energy: -789.025512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.025512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.025512 (E_RNA) where: Base-Base interactions energy: -531.268 where: short stacking energy: -233.091 Base-Backbone interact. energy: -0.478 local terms energy: -257.279329 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -64.653 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: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -767.900788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.900788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.900788 (E_RNA) where: Base-Base interactions energy: -502.727 where: short stacking energy: -236.106 Base-Backbone interact. energy: 2.590 local terms energy: -267.763744 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -61.564 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -67.834 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: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -670.236664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.236664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.236664 (E_RNA) where: Base-Base interactions energy: -418.079 where: short stacking energy: -199.082 Base-Backbone interact. energy: -1.149 local terms energy: -251.008956 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -58.847 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: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -521.260053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.260053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.260053 (E_RNA) where: Base-Base interactions energy: -332.504 where: short stacking energy: -143.051 Base-Backbone interact. energy: -0.105 local terms energy: -188.650387 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -23.949 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: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -454.298775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.298775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.298775 (E_RNA) where: Base-Base interactions energy: -266.858 where: short stacking energy: -145.301 Base-Backbone interact. energy: 1.661 local terms energy: -189.102192 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -25.950 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: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -304.127795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.127795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.127795 (E_RNA) where: Base-Base interactions energy: -128.329 where: short stacking energy: -80.510 Base-Backbone interact. energy: 0.875 local terms energy: -176.673592 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -56.764 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -278.148387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.148387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.148387 (E_RNA) where: Base-Base interactions energy: -107.343 where: short stacking energy: -89.464 Base-Backbone interact. energy: 1.402 local terms energy: -172.207378 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -5.244 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: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -979.411924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.411924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.411924 (E_RNA) where: Base-Base interactions energy: -654.044 where: short stacking energy: -275.451 Base-Backbone interact. energy: -1.827 local terms energy: -323.541268 where: bonds (distance) C4'-P energy: -59.168 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -69.670 flat angles P-C4'-P energy: -49.672 tors. eta vs tors. theta energy: -90.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -961.953775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.953775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.953775 (E_RNA) where: Base-Base interactions energy: -657.754 where: short stacking energy: -286.115 Base-Backbone interact. energy: -0.699 local terms energy: -303.500497 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -68.359 flat angles P-C4'-P energy: -49.921 tors. eta vs tors. theta energy: -88.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -849.269896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.269896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.269896 (E_RNA) where: Base-Base interactions energy: -550.245 where: short stacking energy: -245.175 Base-Backbone interact. energy: -1.711 local terms energy: -297.313722 where: bonds (distance) C4'-P energy: -57.253 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -73.551 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -72.386 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: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -815.448443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.448443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.448443 (E_RNA) where: Base-Base interactions energy: -552.098 where: short stacking energy: -246.267 Base-Backbone interact. energy: -0.036 local terms energy: -263.314542 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -56.951 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -65.736 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: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -763.201271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.201271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.201271 (E_RNA) where: Base-Base interactions energy: -495.470 where: short stacking energy: -213.196 Base-Backbone interact. energy: 0.362 local terms energy: -268.093533 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -667.469689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.469689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.469689 (E_RNA) where: Base-Base interactions energy: -428.793 where: short stacking energy: -186.846 Base-Backbone interact. energy: 1.194 local terms energy: -239.870389 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -57.501 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -32.894 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: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -542.360942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.360942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.360942 (E_RNA) where: Base-Base interactions energy: -327.776 where: short stacking energy: -155.190 Base-Backbone interact. energy: 4.014 local terms energy: -218.598972 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -31.540 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: 284 Temperature: 1.250000 Total energy: -456.304789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.304789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.304789 (E_RNA) where: Base-Base interactions energy: -262.336 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.508 local terms energy: -193.460172 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -30.420 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: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -324.518561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.518561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.518561 (E_RNA) where: Base-Base interactions energy: -161.783 where: short stacking energy: -94.305 Base-Backbone interact. energy: 0.391 local terms energy: -163.127069 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: 0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -243.099342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.099342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.099342 (E_RNA) where: Base-Base interactions energy: -86.508 where: short stacking energy: -77.087 Base-Backbone interact. energy: -1.583 local terms energy: -155.008597 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -979.089011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.089011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.089011 (E_RNA) where: Base-Base interactions energy: -672.571 where: short stacking energy: -280.349 Base-Backbone interact. energy: -2.411 local terms energy: -304.107613 where: bonds (distance) C4'-P energy: -60.319 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -66.433 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -81.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -944.634440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.634440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.634440 (E_RNA) where: Base-Base interactions energy: -642.817 where: short stacking energy: -282.823 Base-Backbone interact. energy: 2.991 local terms energy: -304.808194 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -51.582 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -45.146 tors. eta vs tors. theta energy: -89.024 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: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -850.583277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.583277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.583277 (E_RNA) where: Base-Base interactions energy: -568.814 where: short stacking energy: -256.006 Base-Backbone interact. energy: -0.264 local terms energy: -281.504387 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -62.102 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -75.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -814.653262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.653262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.653262 (E_RNA) where: Base-Base interactions energy: -536.885 where: short stacking energy: -246.169 Base-Backbone interact. energy: -0.196 local terms energy: -277.572133 where: bonds (distance) C4'-P energy: -57.833 bonds (distance) P-C4' energy: -57.647 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -70.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -772.262258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.262258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.262258 (E_RNA) where: Base-Base interactions energy: -509.879 where: short stacking energy: -232.183 Base-Backbone interact. energy: 1.322 local terms energy: -263.704650 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -63.156 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -70.771 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: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -690.957576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.957576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.957576 (E_RNA) where: Base-Base interactions energy: -448.502 where: short stacking energy: -208.729 Base-Backbone interact. energy: 1.572 local terms energy: -244.027224 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -58.897 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: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -552.141565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.141565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.141565 (E_RNA) where: Base-Base interactions energy: -324.928 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.314 local terms energy: -226.898999 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -31.364 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -472.691127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.691127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.691127 (E_RNA) where: Base-Base interactions energy: -267.048 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.208 local terms energy: -205.434632 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -35.823 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: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -335.046732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.046732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.046732 (E_RNA) where: Base-Base interactions energy: -142.064 where: short stacking energy: -74.680 Base-Backbone interact. energy: -0.429 local terms energy: -192.553511 where: bonds (distance) C4'-P energy: -58.472 bonds (distance) P-C4' energy: -54.774 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -2.665 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: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -244.725816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.725816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.725816 (E_RNA) where: Base-Base interactions energy: -86.624 where: short stacking energy: -66.440 Base-Backbone interact. energy: -0.154 local terms energy: -157.948290 where: bonds (distance) C4'-P energy: -58.418 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: 1.004 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: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -990.397825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.397825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.397825 (E_RNA) where: Base-Base interactions energy: -680.457 where: short stacking energy: -307.818 Base-Backbone interact. energy: -1.705 local terms energy: -308.236546 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -62.264 flat angles C4'-P-C4' energy: -61.550 flat angles P-C4'-P energy: -46.349 tors. eta vs tors. theta energy: -93.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -947.068378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.068378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.068378 (E_RNA) where: Base-Base interactions energy: -633.641 where: short stacking energy: -285.029 Base-Backbone interact. energy: 0.225 local terms energy: -313.652644 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -69.227 flat angles P-C4'-P energy: -53.107 tors. eta vs tors. theta energy: -83.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -857.603161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.603161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.603161 (E_RNA) where: Base-Base interactions energy: -546.148 where: short stacking energy: -247.396 Base-Backbone interact. energy: -0.793 local terms energy: -310.662617 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -71.811 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -85.406 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: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -825.820308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.820308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.820308 (E_RNA) where: Base-Base interactions energy: -549.439 where: short stacking energy: -257.076 Base-Backbone interact. energy: -1.480 local terms energy: -274.901566 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -57.995 flat angles C4'-P-C4' energy: -66.628 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -79.465 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: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -777.224117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.224117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.224117 (E_RNA) where: Base-Base interactions energy: -509.477 where: short stacking energy: -233.758 Base-Backbone interact. energy: 1.035 local terms energy: -268.782604 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -67.382 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: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -686.353227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.353227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.353227 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -199.039 Base-Backbone interact. energy: 0.582 local terms energy: -261.511044 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -61.215 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -53.777 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -628.855825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.855825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.855825 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -183.065 Base-Backbone interact. energy: -0.469 local terms energy: -228.242597 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -60.615 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -430.537689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.537689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.537689 (E_RNA) where: Base-Base interactions energy: -246.442 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.289 local terms energy: -183.806283 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -19.717 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: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -262.309678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.309678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.309678 (E_RNA) where: Base-Base interactions energy: -99.376 where: short stacking energy: -92.030 Base-Backbone interact. energy: 1.206 local terms energy: -164.139413 where: bonds (distance) C4'-P energy: -61.003 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: 6.423 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: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -371.622601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.622601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.622601 (E_RNA) where: Base-Base interactions energy: -193.300 where: short stacking energy: -115.857 Base-Backbone interact. energy: 2.399 local terms energy: -180.721620 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -26.004 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: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -976.563756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.563756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.563756 (E_RNA) where: Base-Base interactions energy: -675.817 where: short stacking energy: -283.535 Base-Backbone interact. energy: 0.960 local terms energy: -301.707261 where: bonds (distance) C4'-P energy: -56.155 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -63.438 flat angles P-C4'-P energy: -46.852 tors. eta vs tors. theta energy: -81.687 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: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -951.171562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.171562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.171562 (E_RNA) where: Base-Base interactions energy: -662.111 where: short stacking energy: -301.201 Base-Backbone interact. energy: 0.817 local terms energy: -289.877465 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -71.697 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -89.541 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: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -845.932691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.932691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.932691 (E_RNA) where: Base-Base interactions energy: -544.171 where: short stacking energy: -263.221 Base-Backbone interact. energy: -1.702 local terms energy: -300.059784 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -54.713 flat angles C4'-P-C4' energy: -65.079 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -81.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -818.259909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.259909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.259909 (E_RNA) where: Base-Base interactions energy: -549.763 where: short stacking energy: -256.629 Base-Backbone interact. energy: -0.704 local terms energy: -267.792595 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -63.604 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -72.017 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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -763.742149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.742149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.742149 (E_RNA) where: Base-Base interactions energy: -536.188 where: short stacking energy: -225.830 Base-Backbone interact. energy: 0.046 local terms energy: -227.600438 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -58.130 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -56.859 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: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -677.834942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.834942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.834942 (E_RNA) where: Base-Base interactions energy: -426.445 where: short stacking energy: -207.199 Base-Backbone interact. energy: -0.592 local terms energy: -250.797416 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -57.104 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -627.721930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.721930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.721930 (E_RNA) where: Base-Base interactions energy: -412.181 where: short stacking energy: -181.447 Base-Backbone interact. energy: -1.462 local terms energy: -214.078095 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -40.398 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: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -470.559066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.559066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.559066 (E_RNA) where: Base-Base interactions energy: -266.622 where: short stacking energy: -157.434 Base-Backbone interact. energy: 0.278 local terms energy: -204.215003 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -263.405762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.405762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.405762 (E_RNA) where: Base-Base interactions energy: -90.221 where: short stacking energy: -77.990 Base-Backbone interact. energy: -0.590 local terms energy: -172.595184 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -59.723 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: 0.083 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -363.489861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.489861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.489861 (E_RNA) where: Base-Base interactions energy: -193.095 where: short stacking energy: -120.647 Base-Backbone interact. energy: 0.089 local terms energy: -170.483350 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -19.886 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: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -960.405748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.405748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.405748 (E_RNA) where: Base-Base interactions energy: -656.106 where: short stacking energy: -284.211 Base-Backbone interact. energy: 1.952 local terms energy: -306.252294 where: bonds (distance) C4'-P energy: -57.036 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -45.172 tors. eta vs tors. theta energy: -81.590 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -946.330305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.330305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.330305 (E_RNA) where: Base-Base interactions energy: -625.171 where: short stacking energy: -293.338 Base-Backbone interact. energy: 1.553 local terms energy: -322.711429 where: bonds (distance) C4'-P energy: -62.983 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -73.223 flat angles P-C4'-P energy: -45.986 tors. eta vs tors. theta energy: -88.639 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: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -875.136257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.136257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.136257 (E_RNA) where: Base-Base interactions energy: -580.189 where: short stacking energy: -268.691 Base-Backbone interact. energy: -2.651 local terms energy: -292.296571 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -65.225 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -81.336 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: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -813.904814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.904814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.904814 (E_RNA) where: Base-Base interactions energy: -533.220 where: short stacking energy: -228.524 Base-Backbone interact. energy: -0.586 local terms energy: -280.098616 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -61.516 flat angles C4'-P-C4' energy: -63.130 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -61.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -749.836140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.836140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.836140 (E_RNA) where: Base-Base interactions energy: -475.776 where: short stacking energy: -222.102 Base-Backbone interact. energy: -1.357 local terms energy: -272.703437 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -64.887 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -63.696 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: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -668.685776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.685776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.685776 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -199.896 Base-Backbone interact. energy: 1.148 local terms energy: -247.868148 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -53.117 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: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -632.667362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.667362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.667362 (E_RNA) where: Base-Base interactions energy: -395.502 where: short stacking energy: -181.091 Base-Backbone interact. energy: -0.821 local terms energy: -236.344715 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -66.337 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -34.323 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -430.601005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.601005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.601005 (E_RNA) where: Base-Base interactions energy: -243.384 where: short stacking energy: -131.490 Base-Backbone interact. energy: 1.215 local terms energy: -188.432271 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -36.229 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: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -380.037445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.037445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.037445 (E_RNA) where: Base-Base interactions energy: -207.865 where: short stacking energy: -120.338 Base-Backbone interact. energy: 0.521 local terms energy: -172.693182 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -14.302 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: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -244.071773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.071773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.071773 (E_RNA) where: Base-Base interactions energy: -70.967 where: short stacking energy: -69.246 Base-Backbone interact. energy: -0.425 local terms energy: -172.679582 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -2.692 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: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -978.346219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.346219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.346219 (E_RNA) where: Base-Base interactions energy: -672.477 where: short stacking energy: -298.790 Base-Backbone interact. energy: -2.729 local terms energy: -303.140681 where: bonds (distance) C4'-P energy: -57.200 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -64.233 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -82.062 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: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -942.045205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.045205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.045205 (E_RNA) where: Base-Base interactions energy: -622.314 where: short stacking energy: -284.578 Base-Backbone interact. energy: -0.898 local terms energy: -318.832820 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -61.387 flat angles C4'-P-C4' energy: -65.298 flat angles P-C4'-P energy: -50.427 tors. eta vs tors. theta energy: -89.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -873.056589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.056589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.056589 (E_RNA) where: Base-Base interactions energy: -589.818 where: short stacking energy: -269.862 Base-Backbone interact. energy: -2.289 local terms energy: -280.949340 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -80.396 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: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -797.184704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.184704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.184704 (E_RNA) where: Base-Base interactions energy: -525.137 where: short stacking energy: -242.413 Base-Backbone interact. energy: 0.817 local terms energy: -272.865216 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -64.363 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -69.857 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: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -775.921701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.921701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.921701 (E_RNA) where: Base-Base interactions energy: -512.280 where: short stacking energy: -234.574 Base-Backbone interact. energy: -0.248 local terms energy: -263.394242 where: bonds (distance) C4'-P energy: -55.337 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -67.599 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -53.755 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: 289 Temperature: 1.150000 Total energy: -707.730253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.730253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.730253 (E_RNA) where: Base-Base interactions energy: -451.761 where: short stacking energy: -212.659 Base-Backbone interact. energy: -0.630 local terms energy: -255.338727 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -40.871 tors. eta vs tors. theta energy: -57.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -652.571482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.571482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.571482 (E_RNA) where: Base-Base interactions energy: -431.955 where: short stacking energy: -193.640 Base-Backbone interact. energy: 2.228 local terms energy: -222.844671 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -48.842 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: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -436.955256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.955256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.955256 (E_RNA) where: Base-Base interactions energy: -249.897 where: short stacking energy: -132.305 Base-Backbone interact. energy: 0.143 local terms energy: -187.200845 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -15.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -381.172773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.172773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.172773 (E_RNA) where: Base-Base interactions energy: -201.421 where: short stacking energy: -123.198 Base-Backbone interact. energy: -0.192 local terms energy: -179.559994 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -19.918 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: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -232.860719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.860719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.860719 (E_RNA) where: Base-Base interactions energy: -80.463 where: short stacking energy: -64.959 Base-Backbone interact. energy: 0.797 local terms energy: -153.194589 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -23.776 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: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -983.670688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.670688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.670688 (E_RNA) where: Base-Base interactions energy: -663.513 where: short stacking energy: -275.015 Base-Backbone interact. energy: -1.110 local terms energy: -319.047250 where: bonds (distance) C4'-P energy: -65.261 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -86.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -927.804703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.804703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.804703 (E_RNA) where: Base-Base interactions energy: -616.408 where: short stacking energy: -266.877 Base-Backbone interact. energy: -1.044 local terms energy: -310.352678 where: bonds (distance) C4'-P energy: -65.556 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -41.940 tors. eta vs tors. theta energy: -79.223 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: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -877.121406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.121406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.121406 (E_RNA) where: Base-Base interactions energy: -587.826 where: short stacking energy: -246.216 Base-Backbone interact. energy: 0.270 local terms energy: -289.566066 where: bonds (distance) C4'-P energy: -55.594 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -67.809 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -69.729 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: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -822.607387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.607387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.607387 (E_RNA) where: Base-Base interactions energy: -548.826 where: short stacking energy: -242.647 Base-Backbone interact. energy: 0.217 local terms energy: -273.998257 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -68.859 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -68.944 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: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -776.860451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.860451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.860451 (E_RNA) where: Base-Base interactions energy: -490.372 where: short stacking energy: -214.701 Base-Backbone interact. energy: -1.943 local terms energy: -284.544939 where: bonds (distance) C4'-P energy: -61.806 bonds (distance) P-C4' energy: -63.197 flat angles C4'-P-C4' energy: -58.375 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -57.122 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: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -677.752060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.752060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.752060 (E_RNA) where: Base-Base interactions energy: -456.593 where: short stacking energy: -207.502 Base-Backbone interact. energy: -1.169 local terms energy: -219.990477 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -603.735399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.735399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.735399 (E_RNA) where: Base-Base interactions energy: -390.437 where: short stacking energy: -180.792 Base-Backbone interact. energy: 4.897 local terms energy: -218.195483 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -61.614 flat angles P-C4'-P energy: -34.081 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: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -429.140391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.140391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.140391 (E_RNA) where: Base-Base interactions energy: -222.411 where: short stacking energy: -121.886 Base-Backbone interact. energy: -0.867 local terms energy: -205.861759 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -16.398 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: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -378.904903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.904903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.904903 (E_RNA) where: Base-Base interactions energy: -196.906 where: short stacking energy: -99.730 Base-Backbone interact. energy: -1.640 local terms energy: -180.358440 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -27.977 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: 290 Temperature: 1.350000 Total energy: -243.308507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.308507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.308507 (E_RNA) where: Base-Base interactions energy: -86.381 where: short stacking energy: -65.578 Base-Backbone interact. energy: -0.189 local terms energy: -156.738087 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: 6.146 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: 291 Temperature: 0.900000 Total energy: -964.729386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.729386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.729386 (E_RNA) where: Base-Base interactions energy: -654.821 where: short stacking energy: -284.230 Base-Backbone interact. energy: -1.807 local terms energy: -308.101248 where: bonds (distance) C4'-P energy: -58.407 bonds (distance) P-C4' energy: -65.120 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -79.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -948.137830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.137830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.137830 (E_RNA) where: Base-Base interactions energy: -648.064 where: short stacking energy: -304.417 Base-Backbone interact. energy: -0.452 local terms energy: -299.621989 where: bonds (distance) C4'-P energy: -53.542 bonds (distance) P-C4' energy: -62.971 flat angles C4'-P-C4' energy: -61.181 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -90.712 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: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -892.792566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.792566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.792566 (E_RNA) where: Base-Base interactions energy: -597.090 where: short stacking energy: -262.250 Base-Backbone interact. energy: -0.768 local terms energy: -294.934518 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -67.041 flat angles P-C4'-P energy: -49.453 tors. eta vs tors. theta energy: -68.723 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: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -831.236177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.236177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.236177 (E_RNA) where: Base-Base interactions energy: -561.775 where: short stacking energy: -240.670 Base-Backbone interact. energy: -1.888 local terms energy: -267.573992 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -60.140 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -72.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -800.974511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.974511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.974511 (E_RNA) where: Base-Base interactions energy: -537.674 where: short stacking energy: -227.503 Base-Backbone interact. energy: -1.303 local terms energy: -261.997376 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -63.302 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -58.952 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: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -717.618799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.618799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.618799 (E_RNA) where: Base-Base interactions energy: -464.015 where: short stacking energy: -195.686 Base-Backbone interact. energy: -0.250 local terms energy: -253.353701 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -49.519 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: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -602.354157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.354157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.354157 (E_RNA) where: Base-Base interactions energy: -372.397 where: short stacking energy: -180.802 Base-Backbone interact. energy: -2.117 local terms energy: -227.840458 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -27.361 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: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -451.760991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.760991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.760991 (E_RNA) where: Base-Base interactions energy: -257.535 where: short stacking energy: -137.069 Base-Backbone interact. energy: -0.655 local terms energy: -193.571138 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -34.339 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: 291 Temperature: 1.300000 Total energy: -376.619476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.619476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.619476 (E_RNA) where: Base-Base interactions energy: -190.353 where: short stacking energy: -89.128 Base-Backbone interact. energy: -0.349 local terms energy: -185.917503 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -60.093 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -7.089 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: 291 Temperature: 1.350000 Total energy: -262.789183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.789183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.789183 (E_RNA) where: Base-Base interactions energy: -85.703 where: short stacking energy: -61.374 Base-Backbone interact. energy: -1.350 local terms energy: -175.736658 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: 8.720 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -971.240458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.240458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.240458 (E_RNA) where: Base-Base interactions energy: -658.210 where: short stacking energy: -274.639 Base-Backbone interact. energy: -0.422 local terms energy: -312.609197 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -69.413 flat angles P-C4'-P energy: -46.955 tors. eta vs tors. theta energy: -81.620 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -959.246273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.246273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.246273 (E_RNA) where: Base-Base interactions energy: -635.395 where: short stacking energy: -289.540 Base-Backbone interact. energy: -1.981 local terms energy: -321.870598 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -57.361 flat angles C4'-P-C4' energy: -68.010 flat angles P-C4'-P energy: -48.638 tors. eta vs tors. theta energy: -94.783 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: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -882.346933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.346933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.346933 (E_RNA) where: Base-Base interactions energy: -597.999 where: short stacking energy: -263.137 Base-Backbone interact. energy: -1.358 local terms energy: -282.990287 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -61.117 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -79.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -823.648799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.648799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.648799 (E_RNA) where: Base-Base interactions energy: -536.706 where: short stacking energy: -248.490 Base-Backbone interact. energy: -0.604 local terms energy: -286.338482 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -61.002 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -77.452 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -798.264336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.264336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.264336 (E_RNA) where: Base-Base interactions energy: -523.740 where: short stacking energy: -223.655 Base-Backbone interact. energy: -0.145 local terms energy: -274.379645 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -60.956 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -66.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -714.736841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.736841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.736841 (E_RNA) where: Base-Base interactions energy: -463.536 where: short stacking energy: -200.766 Base-Backbone interact. energy: -0.333 local terms energy: -250.868219 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -42.969 tors. eta vs tors. theta energy: -53.187 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: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -582.332670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.332670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.332670 (E_RNA) where: Base-Base interactions energy: -368.142 where: short stacking energy: -180.501 Base-Backbone interact. energy: -0.502 local terms energy: -213.688824 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -454.449046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.449046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.449046 (E_RNA) where: Base-Base interactions energy: -255.782 where: short stacking energy: -151.696 Base-Backbone interact. energy: 0.732 local terms energy: -199.399098 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -25.989 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: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -387.823368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.823368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.823368 (E_RNA) where: Base-Base interactions energy: -176.265 where: short stacking energy: -94.604 Base-Backbone interact. energy: 0.139 local terms energy: -211.697855 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -61.601 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -15.564 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: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -240.976572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.976572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.976572 (E_RNA) where: Base-Base interactions energy: -86.475 where: short stacking energy: -64.883 Base-Backbone interact. energy: -2.566 local terms energy: -151.934802 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -60.945 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: 3.950 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: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -983.322770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.322770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.322770 (E_RNA) where: Base-Base interactions energy: -672.270 where: short stacking energy: -282.234 Base-Backbone interact. energy: -2.918 local terms energy: -308.134954 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -66.590 flat angles P-C4'-P energy: -48.815 tors. eta vs tors. theta energy: -85.072 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: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -945.319702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.319702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.319702 (E_RNA) where: Base-Base interactions energy: -643.782 where: short stacking energy: -290.732 Base-Backbone interact. energy: -1.084 local terms energy: -300.453776 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -59.482 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -87.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -878.787442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.787442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.787442 (E_RNA) where: Base-Base interactions energy: -579.218 where: short stacking energy: -258.206 Base-Backbone interact. energy: -1.160 local terms energy: -298.409591 where: bonds (distance) C4'-P energy: -62.966 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -64.280 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -78.914 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: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -834.557574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.557574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.557574 (E_RNA) where: Base-Base interactions energy: -545.838 where: short stacking energy: -260.730 Base-Backbone interact. energy: -0.463 local terms energy: -288.256320 where: bonds (distance) C4'-P energy: -58.856 bonds (distance) P-C4' energy: -60.196 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -70.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -789.187686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.187686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.187686 (E_RNA) where: Base-Base interactions energy: -500.772 where: short stacking energy: -244.221 Base-Backbone interact. energy: 5.232 local terms energy: -293.647606 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -62.374 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -77.579 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: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -698.721877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.721877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.721877 (E_RNA) where: Base-Base interactions energy: -463.964 where: short stacking energy: -197.253 Base-Backbone interact. energy: 1.370 local terms energy: -236.127822 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -54.680 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: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -574.006406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.006406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.006406 (E_RNA) where: Base-Base interactions energy: -358.697 where: short stacking energy: -171.704 Base-Backbone interact. energy: 1.156 local terms energy: -216.465104 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -22.417 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: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -445.520628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.520628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.520628 (E_RNA) where: Base-Base interactions energy: -253.210 where: short stacking energy: -124.211 Base-Backbone interact. energy: 0.581 local terms energy: -192.892593 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -18.472 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -402.552536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.552536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.552536 (E_RNA) where: Base-Base interactions energy: -222.523 where: short stacking energy: -101.511 Base-Backbone interact. energy: 0.818 local terms energy: -180.847828 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -21.522 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: 293 Temperature: 1.350000 Total energy: -229.662211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.662211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.662211 (E_RNA) where: Base-Base interactions energy: -76.529 where: short stacking energy: -64.147 Base-Backbone interact. energy: 4.069 local terms energy: -157.202604 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -0.152 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: 294 Temperature: 0.900000 Total energy: -987.874901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.874901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.874901 (E_RNA) where: Base-Base interactions energy: -673.835 where: short stacking energy: -300.279 Base-Backbone interact. energy: -3.042 local terms energy: -310.998619 where: bonds (distance) C4'-P energy: -59.115 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -69.872 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -86.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -958.508838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.508838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.508838 (E_RNA) where: Base-Base interactions energy: -645.371 where: short stacking energy: -301.957 Base-Backbone interact. energy: -2.011 local terms energy: -311.126291 where: bonds (distance) C4'-P energy: -57.953 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -65.272 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -91.394 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: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -868.180328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.180328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.180328 (E_RNA) where: Base-Base interactions energy: -579.015 where: short stacking energy: -266.241 Base-Backbone interact. energy: 1.019 local terms energy: -290.185034 where: bonds (distance) C4'-P energy: -56.546 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -61.496 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -77.945 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -807.564212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.564212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.564212 (E_RNA) where: Base-Base interactions energy: -517.189 where: short stacking energy: -239.616 Base-Backbone interact. energy: -1.844 local terms energy: -288.531764 where: bonds (distance) C4'-P energy: -57.373 bonds (distance) P-C4' energy: -60.016 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -47.272 tors. eta vs tors. theta energy: -65.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -763.903316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.903316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.903316 (E_RNA) where: Base-Base interactions energy: -503.839 where: short stacking energy: -224.157 Base-Backbone interact. energy: -0.701 local terms energy: -259.363170 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -64.003 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -60.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -671.631158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.631158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.631158 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -189.174 Base-Backbone interact. energy: -3.049 local terms energy: -231.663213 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -52.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -583.989364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.989364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.989364 (E_RNA) where: Base-Base interactions energy: -348.313 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.315 local terms energy: -235.361389 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -61.249 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -422.015327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.015327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.015327 (E_RNA) where: Base-Base interactions energy: -214.967 where: short stacking energy: -115.244 Base-Backbone interact. energy: -1.048 local terms energy: -206.000385 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -18.983 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: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -419.990690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.990690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.990690 (E_RNA) where: Base-Base interactions energy: -219.437 where: short stacking energy: -118.379 Base-Backbone interact. energy: 0.076 local terms energy: -200.628947 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -24.750 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: 294 Temperature: 1.350000 Total energy: -250.244464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.244464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.244464 (E_RNA) where: Base-Base interactions energy: -107.851 where: short stacking energy: -83.144 Base-Backbone interact. energy: -1.117 local terms energy: -141.276080 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: 13.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -991.216208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.216208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.216208 (E_RNA) where: Base-Base interactions energy: -684.671 where: short stacking energy: -303.253 Base-Backbone interact. energy: -0.799 local terms energy: -305.746279 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -64.454 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -88.768 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: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -967.086230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.086230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.086230 (E_RNA) where: Base-Base interactions energy: -654.534 where: short stacking energy: -303.428 Base-Backbone interact. energy: -1.048 local terms energy: -311.504583 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -60.561 flat angles C4'-P-C4' energy: -62.490 flat angles P-C4'-P energy: -47.021 tors. eta vs tors. theta energy: -95.020 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: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -868.626807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.626807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.626807 (E_RNA) where: Base-Base interactions energy: -576.264 where: short stacking energy: -261.930 Base-Backbone interact. energy: -0.214 local terms energy: -292.149012 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -62.468 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -76.578 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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -809.567404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.567404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.567404 (E_RNA) where: Base-Base interactions energy: -540.347 where: short stacking energy: -236.168 Base-Backbone interact. energy: -0.358 local terms energy: -268.862052 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -63.206 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -66.995 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: 295 Temperature: 1.100000 Total energy: -827.526046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.526046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.526046 (E_RNA) where: Base-Base interactions energy: -548.347 where: short stacking energy: -230.675 Base-Backbone interact. energy: -1.869 local terms energy: -277.309183 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -70.332 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: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -692.005374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.005374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.005374 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -205.549 Base-Backbone interact. energy: 2.302 local terms energy: -254.727703 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -57.276 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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -542.700750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.700750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.700750 (E_RNA) where: Base-Base interactions energy: -326.841 where: short stacking energy: -158.991 Base-Backbone interact. energy: 0.907 local terms energy: -216.767212 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -57.614 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -450.500865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.500865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.500865 (E_RNA) where: Base-Base interactions energy: -245.671 where: short stacking energy: -137.916 Base-Backbone interact. energy: 0.209 local terms energy: -205.039366 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -413.943005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.943005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.943005 (E_RNA) where: Base-Base interactions energy: -239.178 where: short stacking energy: -126.656 Base-Backbone interact. energy: 0.215 local terms energy: -174.980380 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -17.815 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: 295 Temperature: 1.350000 Total energy: -236.747459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.747459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.747459 (E_RNA) where: Base-Base interactions energy: -76.407 where: short stacking energy: -56.491 Base-Backbone interact. energy: 0.098 local terms energy: -160.438737 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: 18.253 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1001.983328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.983328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.983328 (E_RNA) where: Base-Base interactions energy: -690.454 where: short stacking energy: -303.010 Base-Backbone interact. energy: -1.837 local terms energy: -309.692770 where: bonds (distance) C4'-P energy: -58.986 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -62.986 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -88.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -964.680453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.680453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.680453 (E_RNA) where: Base-Base interactions energy: -657.586 where: short stacking energy: -304.356 Base-Backbone interact. energy: 0.159 local terms energy: -307.253633 where: bonds (distance) C4'-P energy: -55.626 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -62.556 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -89.163 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: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -864.662052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.662052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.662052 (E_RNA) where: Base-Base interactions energy: -589.098 where: short stacking energy: -260.508 Base-Backbone interact. energy: -0.143 local terms energy: -275.421118 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -74.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -831.507813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.507813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.507813 (E_RNA) where: Base-Base interactions energy: -544.561 where: short stacking energy: -256.608 Base-Backbone interact. energy: -1.224 local terms energy: -285.723089 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -57.879 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -68.723 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: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -826.736891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.736891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.736891 (E_RNA) where: Base-Base interactions energy: -546.006 where: short stacking energy: -225.814 Base-Backbone interact. energy: -1.056 local terms energy: -279.675200 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -58.549 flat angles C4'-P-C4' energy: -65.281 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -73.610 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: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -678.317549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.317549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.317549 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -183.508 Base-Backbone interact. energy: -1.483 local terms energy: -236.061238 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -604.706263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.706263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.706263 (E_RNA) where: Base-Base interactions energy: -358.176 where: short stacking energy: -164.686 Base-Backbone interact. energy: 0.128 local terms energy: -246.658443 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -66.202 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -45.671 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: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -470.463457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.463457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.463457 (E_RNA) where: Base-Base interactions energy: -252.675 where: short stacking energy: -140.194 Base-Backbone interact. energy: -0.082 local terms energy: -217.706377 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -30.194 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: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -443.445144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.445144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.445144 (E_RNA) where: Base-Base interactions energy: -267.865 where: short stacking energy: -147.528 Base-Backbone interact. energy: 4.046 local terms energy: -179.626083 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -27.541 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: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -232.548694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.548694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.548694 (E_RNA) where: Base-Base interactions energy: -92.423 where: short stacking energy: -64.280 Base-Backbone interact. energy: 0.070 local terms energy: -140.196379 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -56.564 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: 9.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1002.085086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.085086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.085086 (E_RNA) where: Base-Base interactions energy: -693.428 where: short stacking energy: -280.516 Base-Backbone interact. energy: -1.901 local terms energy: -306.755883 where: bonds (distance) C4'-P energy: -62.896 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -93.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -962.124864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.124864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.124864 (E_RNA) where: Base-Base interactions energy: -645.297 where: short stacking energy: -297.664 Base-Backbone interact. energy: -0.958 local terms energy: -315.869812 where: bonds (distance) C4'-P energy: -58.963 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -67.994 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -89.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -854.859719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.859719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.859719 (E_RNA) where: Base-Base interactions energy: -568.119 where: short stacking energy: -261.227 Base-Backbone interact. energy: -0.873 local terms energy: -285.868235 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -59.242 flat angles C4'-P-C4' energy: -59.544 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -859.285939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.285939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.285939 (E_RNA) where: Base-Base interactions energy: -552.731 where: short stacking energy: -245.684 Base-Backbone interact. energy: -1.604 local terms energy: -304.950846 where: bonds (distance) C4'-P energy: -60.643 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -68.967 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -78.001 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: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -788.478333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.478333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.478333 (E_RNA) where: Base-Base interactions energy: -521.368 where: short stacking energy: -213.820 Base-Backbone interact. energy: -0.681 local terms energy: -266.429232 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -59.630 flat angles C4'-P-C4' energy: -63.396 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -712.302007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.302007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.302007 (E_RNA) where: Base-Base interactions energy: -458.108 where: short stacking energy: -213.811 Base-Backbone interact. energy: -0.010 local terms energy: -254.184240 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -60.958 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -58.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -606.634698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.634698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.634698 (E_RNA) where: Base-Base interactions energy: -379.962 where: short stacking energy: -190.200 Base-Backbone interact. energy: -0.623 local terms energy: -226.050399 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -33.028 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -439.347233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.347233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.347233 (E_RNA) where: Base-Base interactions energy: -241.778 where: short stacking energy: -125.257 Base-Backbone interact. energy: 2.054 local terms energy: -199.623408 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -17.642 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: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -397.273314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.273314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.273314 (E_RNA) where: Base-Base interactions energy: -218.927 where: short stacking energy: -95.851 Base-Backbone interact. energy: 2.050 local terms energy: -180.396848 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -7.905 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: 297 Temperature: 1.350000 Total energy: -243.319894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.319894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.319894 (E_RNA) where: Base-Base interactions energy: -99.054 where: short stacking energy: -94.456 Base-Backbone interact. energy: 2.940 local terms energy: -147.206309 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -969.163166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.163166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.163166 (E_RNA) where: Base-Base interactions energy: -664.229 where: short stacking energy: -300.779 Base-Backbone interact. energy: 0.324 local terms energy: -305.257892 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -69.424 flat angles C4'-P-C4' energy: -63.558 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -80.324 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: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -962.786544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.786544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.786544 (E_RNA) where: Base-Base interactions energy: -657.930 where: short stacking energy: -290.882 Base-Backbone interact. energy: 0.053 local terms energy: -304.909119 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -68.132 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -91.114 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: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -871.969545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.969545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.969545 (E_RNA) where: Base-Base interactions energy: -573.398 where: short stacking energy: -264.857 Base-Backbone interact. energy: -1.784 local terms energy: -296.787725 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -64.731 flat angles C4'-P-C4' energy: -65.508 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -75.494 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -843.629873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.629873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.629873 (E_RNA) where: Base-Base interactions energy: -564.494 where: short stacking energy: -268.997 Base-Backbone interact. energy: -1.874 local terms energy: -277.262109 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -65.220 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -79.315 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: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -783.226420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.226420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.226420 (E_RNA) where: Base-Base interactions energy: -511.977 where: short stacking energy: -227.540 Base-Backbone interact. energy: -0.352 local terms energy: -270.897103 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -68.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -722.252554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.252554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.252554 (E_RNA) where: Base-Base interactions energy: -450.962 where: short stacking energy: -207.450 Base-Backbone interact. energy: -1.436 local terms energy: -269.854773 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -52.143 tors. eta vs tors. theta energy: -59.485 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: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -543.375409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.375409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.375409 (E_RNA) where: Base-Base interactions energy: -323.303 where: short stacking energy: -147.528 Base-Backbone interact. energy: 1.378 local terms energy: -221.450692 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -64.785 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -29.307 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -426.349616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.349616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.349616 (E_RNA) where: Base-Base interactions energy: -238.386 where: short stacking energy: -118.592 Base-Backbone interact. energy: -1.177 local terms energy: -186.786596 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -10.651 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: 298 Temperature: 1.300000 Total energy: -319.203227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.203227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.203227 (E_RNA) where: Base-Base interactions energy: -146.621 where: short stacking energy: -92.860 Base-Backbone interact. energy: 3.636 local terms energy: -176.218860 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: 2.068 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: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -236.799249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.799249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.799249 (E_RNA) where: Base-Base interactions energy: -88.870 where: short stacking energy: -65.721 Base-Backbone interact. energy: 2.308 local terms energy: -150.237888 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: 5.916 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: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -972.156806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.156806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.156806 (E_RNA) where: Base-Base interactions energy: -648.719 where: short stacking energy: -303.530 Base-Backbone interact. energy: 0.796 local terms energy: -324.233416 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -69.893 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -92.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -964.420371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.420371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.420371 (E_RNA) where: Base-Base interactions energy: -665.731 where: short stacking energy: -288.456 Base-Backbone interact. energy: -1.812 local terms energy: -296.877685 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -62.327 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -87.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -865.627972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.627972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.627972 (E_RNA) where: Base-Base interactions energy: -569.276 where: short stacking energy: -261.015 Base-Backbone interact. energy: -0.996 local terms energy: -295.355683 where: bonds (distance) C4'-P energy: -57.143 bonds (distance) P-C4' energy: -66.296 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -76.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -847.250456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.250456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.250456 (E_RNA) where: Base-Base interactions energy: -560.472 where: short stacking energy: -263.655 Base-Backbone interact. energy: 0.168 local terms energy: -286.946176 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -80.004 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: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -801.634096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.634096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.634096 (E_RNA) where: Base-Base interactions energy: -530.506 where: short stacking energy: -231.764 Base-Backbone interact. energy: -0.665 local terms energy: -270.463984 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -59.789 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -60.102 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: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -696.953016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.953016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.953016 (E_RNA) where: Base-Base interactions energy: -456.397 where: short stacking energy: -192.676 Base-Backbone interact. energy: -1.103 local terms energy: -239.453005 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -571.906826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.906826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.906826 (E_RNA) where: Base-Base interactions energy: -343.425 where: short stacking energy: -156.164 Base-Backbone interact. energy: -1.364 local terms energy: -227.117905 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -56.735 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -40.195 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: 299 Temperature: 1.250000 Total energy: -509.647404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.647404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.647404 (E_RNA) where: Base-Base interactions energy: -316.561 where: short stacking energy: -127.345 Base-Backbone interact. energy: -1.217 local terms energy: -191.869563 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -11.983 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -364.385054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.385054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.385054 (E_RNA) where: Base-Base interactions energy: -189.208 where: short stacking energy: -115.430 Base-Backbone interact. energy: 0.580 local terms energy: -175.756108 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -259.543647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.543647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.543647 (E_RNA) where: Base-Base interactions energy: -91.563 where: short stacking energy: -69.754 Base-Backbone interact. energy: -1.421 local terms energy: -166.558990 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: 1.257 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: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -979.137847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.137847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.137847 (E_RNA) where: Base-Base interactions energy: -662.060 where: short stacking energy: -299.824 Base-Backbone interact. energy: -1.774 local terms energy: -315.303713 where: bonds (distance) C4'-P energy: -58.232 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -66.021 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -89.049 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: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -970.229656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.229656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.229656 (E_RNA) where: Base-Base interactions energy: -668.259 where: short stacking energy: -279.968 Base-Backbone interact. energy: -1.952 local terms energy: -300.018909 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -69.279 flat angles P-C4'-P energy: -45.965 tors. eta vs tors. theta energy: -85.844 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: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -870.223486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.223486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.223486 (E_RNA) where: Base-Base interactions energy: -569.800 where: short stacking energy: -267.670 Base-Backbone interact. energy: -0.709 local terms energy: -299.714064 where: bonds (distance) C4'-P energy: -56.571 bonds (distance) P-C4' energy: -62.779 flat angles C4'-P-C4' energy: -64.068 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -78.777 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: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -859.686735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.686735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.686735 (E_RNA) where: Base-Base interactions energy: -584.006 where: short stacking energy: -262.811 Base-Backbone interact. energy: -2.633 local terms energy: -273.047848 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -76.555 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: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -789.260878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.260878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.260878 (E_RNA) where: Base-Base interactions energy: -530.415 where: short stacking energy: -239.065 Base-Backbone interact. energy: -0.413 local terms energy: -258.433357 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -66.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -682.719346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.719346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.719346 (E_RNA) where: Base-Base interactions energy: -445.777 where: short stacking energy: -189.233 Base-Backbone interact. energy: 0.339 local terms energy: -237.280876 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -607.010916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.010916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.010916 (E_RNA) where: Base-Base interactions energy: -388.941 where: short stacking energy: -188.211 Base-Backbone interact. energy: -0.765 local terms energy: -217.305058 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -49.704 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: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -437.838206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.838206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.838206 (E_RNA) where: Base-Base interactions energy: -232.767 where: short stacking energy: -131.698 Base-Backbone interact. energy: -1.648 local terms energy: -203.423388 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -28.159 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: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -381.306306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.306306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.306306 (E_RNA) where: Base-Base interactions energy: -203.173 where: short stacking energy: -107.895 Base-Backbone interact. energy: -0.933 local terms energy: -177.200396 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -16.515 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: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -269.190907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.190907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.190907 (E_RNA) where: Base-Base interactions energy: -101.801 where: short stacking energy: -64.861 Base-Backbone interact. energy: -0.288 local terms energy: -167.101504 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -61.644 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: 9.281 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: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -975.897635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.897635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.897635 (E_RNA) where: Base-Base interactions energy: -662.677 where: short stacking energy: -308.643 Base-Backbone interact. energy: -0.261 local terms energy: -312.959442 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -58.429 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -94.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -974.941963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.941963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.941963 (E_RNA) where: Base-Base interactions energy: -672.843 where: short stacking energy: -285.618 Base-Backbone interact. energy: -1.529 local terms energy: -300.570045 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -67.203 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -84.233 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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -876.863834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.863834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.863834 (E_RNA) where: Base-Base interactions energy: -587.504 where: short stacking energy: -271.576 Base-Backbone interact. energy: 0.563 local terms energy: -289.922708 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -86.875 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: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -835.540939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.540939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.540939 (E_RNA) where: Base-Base interactions energy: -569.887 where: short stacking energy: -242.833 Base-Backbone interact. energy: -0.354 local terms energy: -265.300754 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -68.481 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: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -784.130773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.130773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.130773 (E_RNA) where: Base-Base interactions energy: -515.864 where: short stacking energy: -239.271 Base-Backbone interact. energy: -0.487 local terms energy: -267.780380 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -67.674 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: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -671.736603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.736603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.736603 (E_RNA) where: Base-Base interactions energy: -449.726 where: short stacking energy: -175.538 Base-Backbone interact. energy: -0.773 local terms energy: -221.238393 where: bonds (distance) C4'-P energy: -59.080 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -28.700 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: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -625.121380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.121380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.121380 (E_RNA) where: Base-Base interactions energy: -375.294 where: short stacking energy: -184.863 Base-Backbone interact. energy: 3.418 local terms energy: -253.245264 where: bonds (distance) C4'-P energy: -57.173 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -51.321 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: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -400.946314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.946314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.946314 (E_RNA) where: Base-Base interactions energy: -213.619 where: short stacking energy: -115.461 Base-Backbone interact. energy: -0.615 local terms energy: -186.712736 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -415.821782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.821782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.821782 (E_RNA) where: Base-Base interactions energy: -235.701 where: short stacking energy: -137.232 Base-Backbone interact. energy: 0.079 local terms energy: -180.199719 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -258.133518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.133518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.133518 (E_RNA) where: Base-Base interactions energy: -87.620 where: short stacking energy: -71.320 Base-Backbone interact. energy: -0.716 local terms energy: -169.797726 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -982.192670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.192670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.192670 (E_RNA) where: Base-Base interactions energy: -656.724 where: short stacking energy: -301.687 Base-Backbone interact. energy: -1.130 local terms energy: -324.338523 where: bonds (distance) C4'-P energy: -61.205 bonds (distance) P-C4' energy: -56.468 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -53.457 tors. eta vs tors. theta energy: -92.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -951.600926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.600926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.600926 (E_RNA) where: Base-Base interactions energy: -645.072 where: short stacking energy: -279.272 Base-Backbone interact. energy: -0.371 local terms energy: -306.157867 where: bonds (distance) C4'-P energy: -59.786 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -65.404 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -82.127 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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -880.150286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.150286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.150286 (E_RNA) where: Base-Base interactions energy: -587.912 where: short stacking energy: -258.652 Base-Backbone interact. energy: -0.984 local terms energy: -291.254807 where: bonds (distance) C4'-P energy: -63.248 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -61.375 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -74.235 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: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -829.145417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.145417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.145417 (E_RNA) where: Base-Base interactions energy: -570.597 where: short stacking energy: -246.656 Base-Backbone interact. energy: -0.151 local terms energy: -258.397862 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -66.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -779.170534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.170534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.170534 (E_RNA) where: Base-Base interactions energy: -499.371 where: short stacking energy: -218.411 Base-Backbone interact. energy: -1.025 local terms energy: -278.774333 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -66.809 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: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -687.809515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.809515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.809515 (E_RNA) where: Base-Base interactions energy: -436.167 where: short stacking energy: -187.460 Base-Backbone interact. energy: -1.486 local terms energy: -250.156699 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -534.662363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.662363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.662363 (E_RNA) where: Base-Base interactions energy: -336.502 where: short stacking energy: -157.821 Base-Backbone interact. energy: -1.064 local terms energy: -197.096139 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -30.427 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: 302 Temperature: 1.250000 Total energy: -419.913529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.913529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.913529 (E_RNA) where: Base-Base interactions energy: -225.564 where: short stacking energy: -115.185 Base-Backbone interact. energy: -0.340 local terms energy: -194.009433 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -423.813887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.813887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.813887 (E_RNA) where: Base-Base interactions energy: -241.609 where: short stacking energy: -134.840 Base-Backbone interact. energy: -1.650 local terms energy: -180.555588 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -16.836 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: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -235.954659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.954659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.954659 (E_RNA) where: Base-Base interactions energy: -94.146 where: short stacking energy: -65.489 Base-Backbone interact. energy: -1.285 local terms energy: -140.523897 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: 1.752 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: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -993.490513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.490513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.490513 (E_RNA) where: Base-Base interactions energy: -680.736 where: short stacking energy: -312.307 Base-Backbone interact. energy: -1.059 local terms energy: -311.695835 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -59.513 flat angles C4'-P-C4' energy: -67.328 flat angles P-C4'-P energy: -48.393 tors. eta vs tors. theta energy: -91.739 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: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -971.927168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.927168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.927168 (E_RNA) where: Base-Base interactions energy: -658.429 where: short stacking energy: -287.917 Base-Backbone interact. energy: -4.084 local terms energy: -309.414730 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -88.037 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: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -848.297970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.297970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.297970 (E_RNA) where: Base-Base interactions energy: -565.097 where: short stacking energy: -256.175 Base-Backbone interact. energy: -1.427 local terms energy: -281.773939 where: bonds (distance) C4'-P energy: -58.305 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -62.742 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -71.268 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: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -845.487166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.487166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.487166 (E_RNA) where: Base-Base interactions energy: -579.220 where: short stacking energy: -243.867 Base-Backbone interact. energy: 2.159 local terms energy: -268.426575 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -63.184 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -71.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -795.868974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.868974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.868974 (E_RNA) where: Base-Base interactions energy: -530.613 where: short stacking energy: -228.054 Base-Backbone interact. energy: -0.664 local terms energy: -264.591092 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -46.027 tors. eta vs tors. theta energy: -64.533 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: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -670.248502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.248502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.248502 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -190.967 Base-Backbone interact. energy: -2.059 local terms energy: -238.499135 where: bonds (distance) C4'-P energy: -56.620 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -512.444570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.444570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.444570 (E_RNA) where: Base-Base interactions energy: -305.061 where: short stacking energy: -147.093 Base-Backbone interact. energy: -0.991 local terms energy: -206.392501 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -58.618 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -412.749594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.749594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.749594 (E_RNA) where: Base-Base interactions energy: -215.212 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.510 local terms energy: -197.027117 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -360.826217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.826217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.826217 (E_RNA) where: Base-Base interactions energy: -158.038 where: short stacking energy: -97.980 Base-Backbone interact. energy: 0.615 local terms energy: -203.403240 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -63.359 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -239.778639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.778639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.778639 (E_RNA) where: Base-Base interactions energy: -83.142 where: short stacking energy: -64.960 Base-Backbone interact. energy: 1.043 local terms energy: -157.679980 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: 16.121 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: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -987.161596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.161596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.161596 (E_RNA) where: Base-Base interactions energy: -672.347 where: short stacking energy: -292.559 Base-Backbone interact. energy: 0.171 local terms energy: -314.985465 where: bonds (distance) C4'-P energy: -59.515 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -89.399 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -955.266262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.266262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.266262 (E_RNA) where: Base-Base interactions energy: -653.246 where: short stacking energy: -303.723 Base-Backbone interact. energy: 0.112 local terms energy: -302.132324 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -64.536 flat angles P-C4'-P energy: -45.494 tors. eta vs tors. theta energy: -92.593 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: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -874.703772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.703772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.703772 (E_RNA) where: Base-Base interactions energy: -602.142 where: short stacking energy: -272.663 Base-Backbone interact. energy: -0.356 local terms energy: -272.205838 where: bonds (distance) C4'-P energy: -62.876 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -59.367 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -74.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -856.361914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.361914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.361914 (E_RNA) where: Base-Base interactions energy: -551.641 where: short stacking energy: -243.284 Base-Backbone interact. energy: 0.267 local terms energy: -304.987801 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -68.388 flat angles C4'-P-C4' energy: -64.995 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -76.807 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: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -791.894407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.894407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.894407 (E_RNA) where: Base-Base interactions energy: -531.437 where: short stacking energy: -227.202 Base-Backbone interact. energy: -0.018 local terms energy: -260.439979 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -68.253 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: 304 Temperature: 1.150000 Total energy: -699.935917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.935917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.935917 (E_RNA) where: Base-Base interactions energy: -460.348 where: short stacking energy: -198.349 Base-Backbone interact. energy: -1.664 local terms energy: -237.924218 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -63.336 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -44.213 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: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -534.410346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.410346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.410346 (E_RNA) where: Base-Base interactions energy: -314.718 where: short stacking energy: -162.133 Base-Backbone interact. energy: 0.099 local terms energy: -219.791656 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -35.000 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: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -384.564506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.564506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.564506 (E_RNA) where: Base-Base interactions energy: -188.846 where: short stacking energy: -96.013 Base-Backbone interact. energy: -3.232 local terms energy: -192.485738 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -53.752 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -5.074 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: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -359.154769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.154769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.154769 (E_RNA) where: Base-Base interactions energy: -185.108 where: short stacking energy: -112.476 Base-Backbone interact. energy: 1.910 local terms energy: -175.956335 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -60.051 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -9.675 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: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -252.253636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.253636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.253636 (E_RNA) where: Base-Base interactions energy: -88.596 where: short stacking energy: -60.559 Base-Backbone interact. energy: 0.670 local terms energy: -164.327977 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: 8.862 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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -991.748951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.748951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.748951 (E_RNA) where: Base-Base interactions energy: -682.543 where: short stacking energy: -299.406 Base-Backbone interact. energy: -0.756 local terms energy: -308.450030 where: bonds (distance) C4'-P energy: -60.232 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -58.497 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -92.875 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: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -958.316884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.316884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.316884 (E_RNA) where: Base-Base interactions energy: -647.686 where: short stacking energy: -311.397 Base-Backbone interact. energy: -0.072 local terms energy: -310.558535 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -70.103 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -94.631 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: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -829.476036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.476036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.476036 (E_RNA) where: Base-Base interactions energy: -561.601 where: short stacking energy: -243.452 Base-Backbone interact. energy: -1.225 local terms energy: -266.650622 where: bonds (distance) C4'-P energy: -65.658 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -61.769 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -863.720222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.720222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.720222 (E_RNA) where: Base-Base interactions energy: -568.863 where: short stacking energy: -250.506 Base-Backbone interact. energy: -1.615 local terms energy: -293.242703 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -64.091 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -77.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -767.516990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.516990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.516990 (E_RNA) where: Base-Base interactions energy: -514.317 where: short stacking energy: -240.101 Base-Backbone interact. energy: -0.512 local terms energy: -252.688120 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -68.331 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: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -654.171257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.171257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.171257 (E_RNA) where: Base-Base interactions energy: -411.425 where: short stacking energy: -180.782 Base-Backbone interact. energy: -0.618 local terms energy: -242.127977 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -46.476 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: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -524.436763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.436763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.436763 (E_RNA) where: Base-Base interactions energy: -302.050 where: short stacking energy: -163.770 Base-Backbone interact. energy: 1.397 local terms energy: -223.783317 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -400.712469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.712469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.712469 (E_RNA) where: Base-Base interactions energy: -208.453 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.334 local terms energy: -191.925522 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -32.726 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: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -360.687692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.687692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.687692 (E_RNA) where: Base-Base interactions energy: -174.763 where: short stacking energy: -99.927 Base-Backbone interact. energy: -2.020 local terms energy: -183.904851 where: bonds (distance) C4'-P energy: -55.856 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -227.619752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.619752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.619752 (E_RNA) where: Base-Base interactions energy: -74.054 where: short stacking energy: -63.261 Base-Backbone interact. energy: -0.066 local terms energy: -153.499724 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: 15.313 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: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -976.950985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.950985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.950985 (E_RNA) where: Base-Base interactions energy: -672.837 where: short stacking energy: -289.540 Base-Backbone interact. energy: -3.309 local terms energy: -300.805150 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -60.413 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -81.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -939.415930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.415930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.415930 (E_RNA) where: Base-Base interactions energy: -635.181 where: short stacking energy: -294.554 Base-Backbone interact. energy: -1.044 local terms energy: -303.191185 where: bonds (distance) C4'-P energy: -53.083 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -47.408 tors. eta vs tors. theta energy: -89.712 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: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -887.110961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.110961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.110961 (E_RNA) where: Base-Base interactions energy: -598.079 where: short stacking energy: -267.020 Base-Backbone interact. energy: -1.189 local terms energy: -287.843222 where: bonds (distance) C4'-P energy: -64.574 bonds (distance) P-C4' energy: -60.572 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -76.539 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: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -829.609484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.609484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.609484 (E_RNA) where: Base-Base interactions energy: -544.211 where: short stacking energy: -236.283 Base-Backbone interact. energy: -1.662 local terms energy: -283.736043 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -62.929 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -71.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -783.172241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.172241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.172241 (E_RNA) where: Base-Base interactions energy: -526.243 where: short stacking energy: -232.567 Base-Backbone interact. energy: -0.932 local terms energy: -255.997481 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -64.633 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: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -702.208757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.208757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.208757 (E_RNA) where: Base-Base interactions energy: -449.590 where: short stacking energy: -209.065 Base-Backbone interact. energy: 2.063 local terms energy: -254.682097 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -60.587 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -53.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -516.323312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.323312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.323312 (E_RNA) where: Base-Base interactions energy: -327.145 where: short stacking energy: -162.320 Base-Backbone interact. energy: 0.232 local terms energy: -189.410125 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -29.091 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: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -379.003923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.003923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.003923 (E_RNA) where: Base-Base interactions energy: -198.023 where: short stacking energy: -116.423 Base-Backbone interact. energy: -2.284 local terms energy: -178.696864 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -17.137 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: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -362.824950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.824950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.824950 (E_RNA) where: Base-Base interactions energy: -195.103 where: short stacking energy: -102.302 Base-Backbone interact. energy: -0.206 local terms energy: -167.516333 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -15.087 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: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -237.728769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.728769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.728769 (E_RNA) where: Base-Base interactions energy: -80.753 where: short stacking energy: -70.100 Base-Backbone interact. energy: -1.299 local terms energy: -155.676098 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: 4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -977.704042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.704042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.704042 (E_RNA) where: Base-Base interactions energy: -671.576 where: short stacking energy: -302.758 Base-Backbone interact. energy: -0.893 local terms energy: -305.234890 where: bonds (distance) C4'-P energy: -59.620 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -64.712 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -86.809 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: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -957.747855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.747855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.747855 (E_RNA) where: Base-Base interactions energy: -655.442 where: short stacking energy: -304.208 Base-Backbone interact. energy: -0.187 local terms energy: -302.119003 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -90.355 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: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -895.421563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.421563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.421563 (E_RNA) where: Base-Base interactions energy: -590.844 where: short stacking energy: -260.371 Base-Backbone interact. energy: -1.358 local terms energy: -303.219889 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -65.841 flat angles P-C4'-P energy: -45.530 tors. eta vs tors. theta energy: -80.981 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: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -789.206938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.206938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.206938 (E_RNA) where: Base-Base interactions energy: -540.078 where: short stacking energy: -239.282 Base-Backbone interact. energy: 1.069 local terms energy: -250.198161 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -64.724 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -57.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -778.471557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.471557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.471557 (E_RNA) where: Base-Base interactions energy: -500.481 where: short stacking energy: -228.245 Base-Backbone interact. energy: -1.207 local terms energy: -276.784225 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -68.159 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -61.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -707.453864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.453864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.453864 (E_RNA) where: Base-Base interactions energy: -457.615 where: short stacking energy: -193.769 Base-Backbone interact. energy: -1.047 local terms energy: -248.792458 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -58.678 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -52.728 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: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -581.215783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.215783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215783 (E_RNA) where: Base-Base interactions energy: -360.790 where: short stacking energy: -175.777 Base-Backbone interact. energy: -1.326 local terms energy: -219.099393 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -28.168 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: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -449.395961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.395961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.395961 (E_RNA) where: Base-Base interactions energy: -261.802 where: short stacking energy: -131.523 Base-Backbone interact. energy: -0.265 local terms energy: -187.329128 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -15.675 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: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -382.733529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.733529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.733529 (E_RNA) where: Base-Base interactions energy: -192.716 where: short stacking energy: -114.061 Base-Backbone interact. energy: -1.382 local terms energy: -188.635482 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -22.014 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: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -241.973742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.973742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.973742 (E_RNA) where: Base-Base interactions energy: -85.319 where: short stacking energy: -86.419 Base-Backbone interact. energy: 0.603 local terms energy: -157.257267 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -967.370762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.370762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.370762 (E_RNA) where: Base-Base interactions energy: -657.033 where: short stacking energy: -296.902 Base-Backbone interact. energy: -0.966 local terms energy: -309.372264 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -69.703 flat angles P-C4'-P energy: -49.487 tors. eta vs tors. theta energy: -88.020 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: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -963.698006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.698006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.698006 (E_RNA) where: Base-Base interactions energy: -655.200 where: short stacking energy: -288.615 Base-Backbone interact. energy: -2.222 local terms energy: -306.276104 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -60.605 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -87.442 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: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -872.546953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.546953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.546953 (E_RNA) where: Base-Base interactions energy: -583.963 where: short stacking energy: -253.155 Base-Backbone interact. energy: -1.718 local terms energy: -286.866617 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -58.293 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -72.802 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: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -829.338515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.338515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.338515 (E_RNA) where: Base-Base interactions energy: -562.923 where: short stacking energy: -240.294 Base-Backbone interact. energy: -1.996 local terms energy: -264.419585 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -41.846 tors. eta vs tors. theta energy: -64.832 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: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -811.887587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.887587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.887587 (E_RNA) where: Base-Base interactions energy: -522.995 where: short stacking energy: -244.468 Base-Backbone interact. energy: -1.301 local terms energy: -287.592056 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -66.703 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -75.649 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: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -684.901910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.901910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.901910 (E_RNA) where: Base-Base interactions energy: -445.077 where: short stacking energy: -207.593 Base-Backbone interact. energy: 1.867 local terms energy: -241.691259 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -61.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -595.388942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.388942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.388942 (E_RNA) where: Base-Base interactions energy: -382.774 where: short stacking energy: -184.469 Base-Backbone interact. energy: 0.454 local terms energy: -213.068863 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -38.822 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: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -455.369403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.369403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.369403 (E_RNA) where: Base-Base interactions energy: -257.490 where: short stacking energy: -122.990 Base-Backbone interact. energy: 0.680 local terms energy: -198.559526 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -19.750 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: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -386.770684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.770684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.770684 (E_RNA) where: Base-Base interactions energy: -210.618 where: short stacking energy: -106.778 Base-Backbone interact. energy: -0.906 local terms energy: -175.245991 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -6.214 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: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -246.215232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.215232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.215232 (E_RNA) where: Base-Base interactions energy: -69.568 where: short stacking energy: -62.952 Base-Backbone interact. energy: 0.029 local terms energy: -176.676280 where: bonds (distance) C4'-P energy: -60.645 bonds (distance) P-C4' energy: -60.952 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: 5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -980.490864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.490864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.490864 (E_RNA) where: Base-Base interactions energy: -647.023 where: short stacking energy: -308.054 Base-Backbone interact. energy: -0.079 local terms energy: -333.387896 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -60.469 flat angles C4'-P-C4' energy: -70.385 flat angles P-C4'-P energy: -51.226 tors. eta vs tors. theta energy: -93.121 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: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -976.437377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.437377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.437377 (E_RNA) where: Base-Base interactions energy: -665.805 where: short stacking energy: -290.294 Base-Backbone interact. energy: -2.267 local terms energy: -308.365729 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -95.420 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: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -882.257994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.257994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.257994 (E_RNA) where: Base-Base interactions energy: -598.998 where: short stacking energy: -260.279 Base-Backbone interact. energy: -1.137 local terms energy: -282.122187 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -59.556 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -76.713 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: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -845.979591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.979591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.979591 (E_RNA) where: Base-Base interactions energy: -577.649 where: short stacking energy: -254.723 Base-Backbone interact. energy: -0.800 local terms energy: -267.530094 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -71.081 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: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -780.930197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.930197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.930197 (E_RNA) where: Base-Base interactions energy: -519.603 where: short stacking energy: -224.833 Base-Backbone interact. energy: 1.675 local terms energy: -263.002268 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -59.028 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: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -643.969569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.969569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.969569 (E_RNA) where: Base-Base interactions energy: -409.196 where: short stacking energy: -167.978 Base-Backbone interact. energy: -1.707 local terms energy: -233.066117 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -58.518 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -551.448946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.448946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.448946 (E_RNA) where: Base-Base interactions energy: -336.175 where: short stacking energy: -136.951 Base-Backbone interact. energy: -2.558 local terms energy: -212.715848 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -17.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -408.458903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.458903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.458903 (E_RNA) where: Base-Base interactions energy: -213.349 where: short stacking energy: -112.909 Base-Backbone interact. energy: -1.978 local terms energy: -193.131618 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -60.789 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -20.554 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: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -373.091972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.091972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.091972 (E_RNA) where: Base-Base interactions energy: -196.997 where: short stacking energy: -104.898 Base-Backbone interact. energy: -1.429 local terms energy: -174.666328 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -10.382 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: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -256.679194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.679194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.679194 (E_RNA) where: Base-Base interactions energy: -107.263 where: short stacking energy: -93.056 Base-Backbone interact. energy: 0.845 local terms energy: -150.261517 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -981.193534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.193534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.193534 (E_RNA) where: Base-Base interactions energy: -663.137 where: short stacking energy: -290.300 Base-Backbone interact. energy: 0.717 local terms energy: -318.773606 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -65.406 flat angles C4'-P-C4' energy: -63.912 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -90.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -973.110183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.110183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.110183 (E_RNA) where: Base-Base interactions energy: -667.553 where: short stacking energy: -282.549 Base-Backbone interact. energy: 3.375 local terms energy: -308.931696 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -59.315 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -89.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -869.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.414890 (E_RNA) where: Base-Base interactions energy: -586.918 where: short stacking energy: -246.557 Base-Backbone interact. energy: -0.845 local terms energy: -281.652449 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -58.977 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -66.517 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: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -845.769821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.769821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.769821 (E_RNA) where: Base-Base interactions energy: -556.465 where: short stacking energy: -254.181 Base-Backbone interact. energy: -2.192 local terms energy: -287.113592 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -60.050 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -78.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -776.510031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.510031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.510031 (E_RNA) where: Base-Base interactions energy: -513.070 where: short stacking energy: -215.188 Base-Backbone interact. energy: -1.111 local terms energy: -262.329136 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -67.879 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: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -678.345800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.345800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.345800 (E_RNA) where: Base-Base interactions energy: -438.444 where: short stacking energy: -196.718 Base-Backbone interact. energy: -1.001 local terms energy: -238.900919 where: bonds (distance) C4'-P energy: -54.669 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -534.626525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.626525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.626525 (E_RNA) where: Base-Base interactions energy: -331.032 where: short stacking energy: -151.244 Base-Backbone interact. energy: 0.858 local terms energy: -204.452338 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -446.957294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.957294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.957294 (E_RNA) where: Base-Base interactions energy: -252.792 where: short stacking energy: -145.917 Base-Backbone interact. energy: -0.495 local terms energy: -193.670847 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -430.861442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.861442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.861442 (E_RNA) where: Base-Base interactions energy: -264.690 where: short stacking energy: -113.466 Base-Backbone interact. energy: 0.620 local terms energy: -166.791524 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -270.359736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.359736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.359736 (E_RNA) where: Base-Base interactions energy: -105.826 where: short stacking energy: -76.134 Base-Backbone interact. energy: -0.505 local terms energy: -164.028751 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -6.676 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: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -981.760436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.760436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.760436 (E_RNA) where: Base-Base interactions energy: -650.527 where: short stacking energy: -305.344 Base-Backbone interact. energy: -1.535 local terms energy: -329.698810 where: bonds (distance) C4'-P energy: -60.727 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -66.445 flat angles P-C4'-P energy: -54.163 tors. eta vs tors. theta energy: -96.691 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: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -979.234804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.234804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.234804 (E_RNA) where: Base-Base interactions energy: -672.126 where: short stacking energy: -289.454 Base-Backbone interact. energy: -1.218 local terms energy: -305.890244 where: bonds (distance) C4'-P energy: -59.013 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -61.777 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -84.854 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: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -861.127669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.127669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.127669 (E_RNA) where: Base-Base interactions energy: -572.235 where: short stacking energy: -247.068 Base-Backbone interact. energy: -1.058 local terms energy: -287.835395 where: bonds (distance) C4'-P energy: -64.198 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -81.094 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: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -841.847406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.847406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.847406 (E_RNA) where: Base-Base interactions energy: -570.636 where: short stacking energy: -239.504 Base-Backbone interact. energy: -0.922 local terms energy: -270.289337 where: bonds (distance) C4'-P energy: -61.169 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -68.124 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: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -764.411906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.411906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.411906 (E_RNA) where: Base-Base interactions energy: -510.396 where: short stacking energy: -203.048 Base-Backbone interact. energy: 0.578 local terms energy: -254.593918 where: bonds (distance) C4'-P energy: -55.070 bonds (distance) P-C4' energy: -59.241 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -700.296225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.296225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.296225 (E_RNA) where: Base-Base interactions energy: -447.029 where: short stacking energy: -206.337 Base-Backbone interact. energy: -1.087 local terms energy: -252.180379 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -57.007 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: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -531.355753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.355753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.355753 (E_RNA) where: Base-Base interactions energy: -350.883 where: short stacking energy: -163.684 Base-Backbone interact. energy: 0.111 local terms energy: -180.583769 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -22.066 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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -455.637346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.637346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.637346 (E_RNA) where: Base-Base interactions energy: -273.468 where: short stacking energy: -122.450 Base-Backbone interact. energy: -0.708 local terms energy: -181.461921 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -18.100 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -406.579044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.579044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.579044 (E_RNA) where: Base-Base interactions energy: -225.342 where: short stacking energy: -111.652 Base-Backbone interact. energy: -0.902 local terms energy: -180.335407 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -20.068 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: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -229.417609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.417609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.417609 (E_RNA) where: Base-Base interactions energy: -92.603 where: short stacking energy: -68.710 Base-Backbone interact. energy: -1.935 local terms energy: -134.880015 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -26.475 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -988.352013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.352013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.352013 (E_RNA) where: Base-Base interactions energy: -674.898 where: short stacking energy: -300.377 Base-Backbone interact. energy: -1.247 local terms energy: -312.206384 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -65.463 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -93.436 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: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -984.477231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.477231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.477231 (E_RNA) where: Base-Base interactions energy: -655.919 where: short stacking energy: -302.613 Base-Backbone interact. energy: -1.156 local terms energy: -327.402048 where: bonds (distance) C4'-P energy: -58.532 bonds (distance) P-C4' energy: -61.547 flat angles C4'-P-C4' energy: -64.391 flat angles P-C4'-P energy: -51.331 tors. eta vs tors. theta energy: -91.602 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: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -865.995585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.995585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.995585 (E_RNA) where: Base-Base interactions energy: -579.776 where: short stacking energy: -243.866 Base-Backbone interact. energy: -0.578 local terms energy: -285.641562 where: bonds (distance) C4'-P energy: -55.029 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -82.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -838.212565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.212565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.212565 (E_RNA) where: Base-Base interactions energy: -556.393 where: short stacking energy: -246.455 Base-Backbone interact. energy: -1.099 local terms energy: -280.721171 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -60.206 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -64.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -767.113645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.113645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.113645 (E_RNA) where: Base-Base interactions energy: -520.152 where: short stacking energy: -215.900 Base-Backbone interact. energy: 2.148 local terms energy: -249.109683 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -57.447 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: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -701.228747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.228747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.228747 (E_RNA) where: Base-Base interactions energy: -447.626 where: short stacking energy: -204.374 Base-Backbone interact. energy: -0.063 local terms energy: -253.540292 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -57.488 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: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -511.485590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.485590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.485590 (E_RNA) where: Base-Base interactions energy: -303.481 where: short stacking energy: -153.174 Base-Backbone interact. energy: 3.191 local terms energy: -211.196133 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -32.660 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: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -431.845814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.845814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.845814 (E_RNA) where: Base-Base interactions energy: -249.332 where: short stacking energy: -120.599 Base-Backbone interact. energy: 1.264 local terms energy: -183.778600 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -9.107 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: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -389.527411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.527411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.527411 (E_RNA) where: Base-Base interactions energy: -225.258 where: short stacking energy: -111.412 Base-Backbone interact. energy: 2.715 local terms energy: -166.984758 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -12.587 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: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -247.128334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.128334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.128334 (E_RNA) where: Base-Base interactions energy: -85.990 where: short stacking energy: -75.549 Base-Backbone interact. energy: -0.349 local terms energy: -160.788621 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: 7.442 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: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -962.296932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.296932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.296932 (E_RNA) where: Base-Base interactions energy: -657.135 where: short stacking energy: -275.791 Base-Backbone interact. energy: -2.515 local terms energy: -302.646493 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -62.248 flat angles C4'-P-C4' energy: -64.369 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -83.264 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: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -957.213812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.213812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.213812 (E_RNA) where: Base-Base interactions energy: -640.172 where: short stacking energy: -290.050 Base-Backbone interact. energy: -1.571 local terms energy: -315.470988 where: bonds (distance) C4'-P energy: -64.341 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -93.155 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: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -864.766424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.766424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.766424 (E_RNA) where: Base-Base interactions energy: -571.583 where: short stacking energy: -247.492 Base-Backbone interact. energy: 0.556 local terms energy: -293.739664 where: bonds (distance) C4'-P energy: -60.759 bonds (distance) P-C4' energy: -61.658 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -68.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -768.884217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.884217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.884217 (E_RNA) where: Base-Base interactions energy: -498.891 where: short stacking energy: -202.368 Base-Backbone interact. energy: -0.832 local terms energy: -269.161666 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -59.865 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: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -791.685877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.685877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.685877 (E_RNA) where: Base-Base interactions energy: -510.025 where: short stacking energy: -219.130 Base-Backbone interact. energy: -1.302 local terms energy: -280.358965 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -64.022 flat angles C4'-P-C4' energy: -63.306 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -62.917 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: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -699.992340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.992340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.992340 (E_RNA) where: Base-Base interactions energy: -465.408 where: short stacking energy: -205.188 Base-Backbone interact. energy: -1.720 local terms energy: -232.863824 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -48.236 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: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -504.987068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.987068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.987068 (E_RNA) where: Base-Base interactions energy: -299.580 where: short stacking energy: -145.664 Base-Backbone interact. energy: -1.258 local terms energy: -204.148656 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -31.259 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: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -438.115680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.115680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.115680 (E_RNA) where: Base-Base interactions energy: -244.629 where: short stacking energy: -114.174 Base-Backbone interact. energy: -2.059 local terms energy: -191.427539 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -394.141094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.141094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.141094 (E_RNA) where: Base-Base interactions energy: -216.201 where: short stacking energy: -109.705 Base-Backbone interact. energy: 1.452 local terms energy: -179.391501 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -5.337 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: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -252.789477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.789477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.789477 (E_RNA) where: Base-Base interactions energy: -92.039 where: short stacking energy: -62.136 Base-Backbone interact. energy: -1.404 local terms energy: -159.345976 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -25.240 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: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -979.670652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.670652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.670652 (E_RNA) where: Base-Base interactions energy: -666.359 where: short stacking energy: -294.529 Base-Backbone interact. energy: -0.991 local terms energy: -312.320769 where: bonds (distance) C4'-P energy: -59.168 bonds (distance) P-C4' energy: -58.035 flat angles C4'-P-C4' energy: -62.347 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -89.546 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: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -980.392599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.392599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.392599 (E_RNA) where: Base-Base interactions energy: -653.829 where: short stacking energy: -305.617 Base-Backbone interact. energy: -0.126 local terms energy: -326.436814 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -68.703 flat angles P-C4'-P energy: -49.660 tors. eta vs tors. theta energy: -91.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -862.325882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.325882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.325882 (E_RNA) where: Base-Base interactions energy: -569.147 where: short stacking energy: -261.713 Base-Backbone interact. energy: -0.202 local terms energy: -292.976853 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -64.359 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -75.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -833.957920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.957920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.957920 (E_RNA) where: Base-Base interactions energy: -554.668 where: short stacking energy: -239.507 Base-Backbone interact. energy: 1.171 local terms energy: -280.461047 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -73.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -806.487475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.487475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.487475 (E_RNA) where: Base-Base interactions energy: -540.242 where: short stacking energy: -225.925 Base-Backbone interact. energy: 0.415 local terms energy: -266.660292 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -67.119 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: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -662.797263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.797263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.797263 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -171.651 Base-Backbone interact. energy: -1.645 local terms energy: -255.246639 where: bonds (distance) C4'-P energy: -58.777 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -46.380 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: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -522.025358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.025358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.025358 (E_RNA) where: Base-Base interactions energy: -298.319 where: short stacking energy: -152.748 Base-Backbone interact. energy: 0.110 local terms energy: -223.816614 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -443.530221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.530221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.530221 (E_RNA) where: Base-Base interactions energy: -233.823 where: short stacking energy: -128.178 Base-Backbone interact. energy: -1.452 local terms energy: -208.255110 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -56.214 flat angles C4'-P-C4' energy: -57.115 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -427.107999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.107999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.107999 (E_RNA) where: Base-Base interactions energy: -248.710 where: short stacking energy: -115.405 Base-Backbone interact. energy: -1.308 local terms energy: -177.089967 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -18.585 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: 314 Temperature: 1.350000 Total energy: -231.654505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.654505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.654505 (E_RNA) where: Base-Base interactions energy: -80.623 where: short stacking energy: -73.028 Base-Backbone interact. energy: -2.086 local terms energy: -148.945513 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: 5.394 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: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -987.395351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.395351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.395351 (E_RNA) where: Base-Base interactions energy: -679.437 where: short stacking energy: -303.408 Base-Backbone interact. energy: -1.778 local terms energy: -306.180367 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -65.288 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -88.532 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: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -961.986327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.986327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.986327 (E_RNA) where: Base-Base interactions energy: -648.903 where: short stacking energy: -309.460 Base-Backbone interact. energy: -2.434 local terms energy: -310.650170 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -70.029 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -91.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -893.020815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.020815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.020815 (E_RNA) where: Base-Base interactions energy: -594.880 where: short stacking energy: -278.471 Base-Backbone interact. energy: 1.059 local terms energy: -299.199721 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -59.488 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -83.380 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: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -818.662372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.662372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.662372 (E_RNA) where: Base-Base interactions energy: -534.493 where: short stacking energy: -233.317 Base-Backbone interact. energy: -0.072 local terms energy: -284.097440 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -58.646 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -65.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -788.229404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.229404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.229404 (E_RNA) where: Base-Base interactions energy: -515.762 where: short stacking energy: -227.768 Base-Backbone interact. energy: -0.839 local terms energy: -271.628931 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -63.712 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -63.047 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: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -672.743407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.743407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.743407 (E_RNA) where: Base-Base interactions energy: -435.935 where: short stacking energy: -203.472 Base-Backbone interact. energy: -2.520 local terms energy: -234.289270 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -46.201 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: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -483.796543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.796543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.796543 (E_RNA) where: Base-Base interactions energy: -287.275 where: short stacking energy: -132.940 Base-Backbone interact. energy: 1.616 local terms energy: -198.137846 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -20.581 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: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -466.712164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.712164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.712164 (E_RNA) where: Base-Base interactions energy: -256.978 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.631 local terms energy: -209.103074 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -35.526 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: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -408.668410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.668410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.668410 (E_RNA) where: Base-Base interactions energy: -246.573 where: short stacking energy: -130.754 Base-Backbone interact. energy: -0.495 local terms energy: -161.599825 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -23.189 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: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -241.218564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.218564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.218564 (E_RNA) where: Base-Base interactions energy: -82.588 where: short stacking energy: -72.891 Base-Backbone interact. energy: -0.219 local terms energy: -158.411364 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: 5.253 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: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -982.330074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.330074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.330074 (E_RNA) where: Base-Base interactions energy: -672.515 where: short stacking energy: -303.411 Base-Backbone interact. energy: -1.201 local terms energy: -308.614599 where: bonds (distance) C4'-P energy: -52.983 bonds (distance) P-C4' energy: -64.564 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -89.068 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: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -963.353252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.353252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.353252 (E_RNA) where: Base-Base interactions energy: -654.426 where: short stacking energy: -282.063 Base-Backbone interact. energy: 0.584 local terms energy: -309.511932 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -61.895 flat angles C4'-P-C4' energy: -62.498 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -85.976 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: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -872.304646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.304646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.304646 (E_RNA) where: Base-Base interactions energy: -575.106 where: short stacking energy: -256.180 Base-Backbone interact. energy: -2.447 local terms energy: -294.751396 where: bonds (distance) C4'-P energy: -54.713 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -80.119 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: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -846.360718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.360718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.360718 (E_RNA) where: Base-Base interactions energy: -541.599 where: short stacking energy: -243.920 Base-Backbone interact. energy: -1.165 local terms energy: -303.596848 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -62.326 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -45.083 tors. eta vs tors. theta energy: -79.315 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: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -777.996592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.996592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.996592 (E_RNA) where: Base-Base interactions energy: -525.341 where: short stacking energy: -216.706 Base-Backbone interact. energy: -1.612 local terms energy: -251.043478 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -62.189 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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -690.947761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.947761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.947761 (E_RNA) where: Base-Base interactions energy: -444.488 where: short stacking energy: -186.576 Base-Backbone interact. energy: 1.385 local terms energy: -247.844823 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -49.440 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -474.892806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.892806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.892806 (E_RNA) where: Base-Base interactions energy: -273.631 where: short stacking energy: -129.459 Base-Backbone interact. energy: -0.912 local terms energy: -200.349986 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -28.207 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: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -444.995142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.995142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.995142 (E_RNA) where: Base-Base interactions energy: -236.630 where: short stacking energy: -126.616 Base-Backbone interact. energy: 2.617 local terms energy: -210.982690 where: bonds (distance) C4'-P energy: -57.472 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -26.503 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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -400.708913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.708913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.708913 (E_RNA) where: Base-Base interactions energy: -211.902 where: short stacking energy: -103.813 Base-Backbone interact. energy: -1.312 local terms energy: -187.494800 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -12.599 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: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -243.974287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.974287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.974287 (E_RNA) where: Base-Base interactions energy: -91.827 where: short stacking energy: -70.776 Base-Backbone interact. energy: -1.759 local terms energy: -150.387935 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: 3.972 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: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -986.811403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.811403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.811403 (E_RNA) where: Base-Base interactions energy: -692.123 where: short stacking energy: -320.417 Base-Backbone interact. energy: -1.274 local terms energy: -293.414042 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -64.094 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -93.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -953.181137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.181137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.181137 (E_RNA) where: Base-Base interactions energy: -659.989 where: short stacking energy: -286.240 Base-Backbone interact. energy: -1.602 local terms energy: -291.590140 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -64.302 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -87.098 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: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -878.555228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.555228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.555228 (E_RNA) where: Base-Base interactions energy: -582.933 where: short stacking energy: -254.138 Base-Backbone interact. energy: -0.059 local terms energy: -295.564134 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -58.276 flat angles C4'-P-C4' energy: -61.403 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -75.711 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: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -836.460152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.460152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.460152 (E_RNA) where: Base-Base interactions energy: -561.064 where: short stacking energy: -249.466 Base-Backbone interact. energy: -1.790 local terms energy: -273.606682 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -78.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -752.291094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.291094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.291094 (E_RNA) where: Base-Base interactions energy: -500.911 where: short stacking energy: -221.440 Base-Backbone interact. energy: -2.479 local terms energy: -248.901534 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -56.000 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -52.839 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: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -705.417084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.417084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.417084 (E_RNA) where: Base-Base interactions energy: -448.828 where: short stacking energy: -206.823 Base-Backbone interact. energy: -2.497 local terms energy: -254.091712 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -490.652108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.652108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.652108 (E_RNA) where: Base-Base interactions energy: -268.258 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.678 local terms energy: -221.716351 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -29.677 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: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -447.362704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.362704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.362704 (E_RNA) where: Base-Base interactions energy: -250.589 where: short stacking energy: -136.060 Base-Backbone interact. energy: -0.734 local terms energy: -196.040455 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -24.958 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: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -405.613544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.613544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.613544 (E_RNA) where: Base-Base interactions energy: -221.373 where: short stacking energy: -107.202 Base-Backbone interact. energy: -1.234 local terms energy: -183.006589 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -56.581 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -260.621396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.621396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.621396 (E_RNA) where: Base-Base interactions energy: -100.291 where: short stacking energy: -91.527 Base-Backbone interact. energy: 1.424 local terms energy: -161.754279 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -3.305 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: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -979.673281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.673281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.673281 (E_RNA) where: Base-Base interactions energy: -668.286 where: short stacking energy: -309.450 Base-Backbone interact. energy: -1.834 local terms energy: -309.553015 where: bonds (distance) C4'-P energy: -58.620 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -64.475 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -96.706 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: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -966.679664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.679664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.679664 (E_RNA) where: Base-Base interactions energy: -663.768 where: short stacking energy: -296.022 Base-Backbone interact. energy: -0.863 local terms energy: -302.048835 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -66.223 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -87.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -884.413504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.413504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.413504 (E_RNA) where: Base-Base interactions energy: -586.011 where: short stacking energy: -269.341 Base-Backbone interact. energy: 2.489 local terms energy: -300.892278 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -62.905 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -46.323 tors. eta vs tors. theta energy: -80.638 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: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -820.405819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.405819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.405819 (E_RNA) where: Base-Base interactions energy: -543.027 where: short stacking energy: -248.180 Base-Backbone interact. energy: -0.259 local terms energy: -277.119642 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -67.725 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: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -770.288610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.288610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.288610 (E_RNA) where: Base-Base interactions energy: -509.535 where: short stacking energy: -223.601 Base-Backbone interact. energy: -1.730 local terms energy: -259.024404 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -45.233 tors. eta vs tors. theta energy: -50.296 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: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -705.789302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.789302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.789302 (E_RNA) where: Base-Base interactions energy: -456.199 where: short stacking energy: -194.675 Base-Backbone interact. energy: 0.737 local terms energy: -250.327792 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -53.578 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: 318 Temperature: 1.200000 Total energy: -487.376462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.376462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.376462 (E_RNA) where: Base-Base interactions energy: -271.541 where: short stacking energy: -153.564 Base-Backbone interact. energy: 0.818 local terms energy: -216.653236 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -38.307 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: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -431.088577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.088577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.088577 (E_RNA) where: Base-Base interactions energy: -228.453 where: short stacking energy: -97.175 Base-Backbone interact. energy: -1.836 local terms energy: -200.800266 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -7.070 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: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -364.338481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.338481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.338481 (E_RNA) where: Base-Base interactions energy: -155.588 where: short stacking energy: -102.151 Base-Backbone interact. energy: -1.029 local terms energy: -207.721403 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -38.395 tors. eta vs tors. theta energy: -7.932 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: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -232.142426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.142426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.142426 (E_RNA) where: Base-Base interactions energy: -68.709 where: short stacking energy: -65.338 Base-Backbone interact. energy: -0.180 local terms energy: -163.252715 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: 8.332 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: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -954.091039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.091039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.091039 (E_RNA) where: Base-Base interactions energy: -651.517 where: short stacking energy: -289.219 Base-Backbone interact. energy: 0.160 local terms energy: -302.734076 where: bonds (distance) C4'-P energy: -57.673 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -64.739 flat angles P-C4'-P energy: -46.131 tors. eta vs tors. theta energy: -80.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -979.636768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.636768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.636768 (E_RNA) where: Base-Base interactions energy: -660.119 where: short stacking energy: -305.295 Base-Backbone interact. energy: -2.268 local terms energy: -317.249586 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -61.499 flat angles C4'-P-C4' energy: -68.422 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -85.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -903.838372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.838372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.838372 (E_RNA) where: Base-Base interactions energy: -606.891 where: short stacking energy: -265.727 Base-Backbone interact. energy: -1.024 local terms energy: -295.923252 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -59.433 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -43.839 tors. eta vs tors. theta energy: -87.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -811.698661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.698661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.698661 (E_RNA) where: Base-Base interactions energy: -530.098 where: short stacking energy: -217.248 Base-Backbone interact. energy: -1.439 local terms energy: -280.162329 where: bonds (distance) C4'-P energy: -61.358 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -64.984 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -67.496 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: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -782.727748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.727748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.727748 (E_RNA) where: Base-Base interactions energy: -531.344 where: short stacking energy: -213.270 Base-Backbone interact. energy: -2.132 local terms energy: -249.251917 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -57.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -684.498030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.498030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.498030 (E_RNA) where: Base-Base interactions energy: -452.485 where: short stacking energy: -203.964 Base-Backbone interact. energy: -0.635 local terms energy: -231.378292 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -61.771 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -46.509 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -545.370009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.370009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.370009 (E_RNA) where: Base-Base interactions energy: -335.518 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.569 local terms energy: -209.283287 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -26.065 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: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -443.690645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.690645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.690645 (E_RNA) where: Base-Base interactions energy: -229.521 where: short stacking energy: -124.096 Base-Backbone interact. energy: -0.245 local terms energy: -213.924546 where: bonds (distance) C4'-P energy: -58.170 bonds (distance) P-C4' energy: -59.247 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -16.152 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: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -384.161955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.161955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.161955 (E_RNA) where: Base-Base interactions energy: -192.200 where: short stacking energy: -107.282 Base-Backbone interact. energy: -1.158 local terms energy: -190.804003 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -14.446 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: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -236.590344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.590344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.590344 (E_RNA) where: Base-Base interactions energy: -65.718 where: short stacking energy: -54.566 Base-Backbone interact. energy: 2.069 local terms energy: -172.941192 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: 12.448 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: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -989.938566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.938566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.938566 (E_RNA) where: Base-Base interactions energy: -672.670 where: short stacking energy: -292.036 Base-Backbone interact. energy: -0.115 local terms energy: -317.154221 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -69.774 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -94.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -941.112375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.112375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.112375 (E_RNA) where: Base-Base interactions energy: -628.719 where: short stacking energy: -289.565 Base-Backbone interact. energy: -1.080 local terms energy: -311.313719 where: bonds (distance) C4'-P energy: -62.949 bonds (distance) P-C4' energy: -62.614 flat angles C4'-P-C4' energy: -66.238 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -86.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -905.095896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.095896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.095896 (E_RNA) where: Base-Base interactions energy: -607.837 where: short stacking energy: -279.048 Base-Backbone interact. energy: -0.419 local terms energy: -296.839923 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -85.577 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: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -814.642056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.642056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.642056 (E_RNA) where: Base-Base interactions energy: -542.507 where: short stacking energy: -257.957 Base-Backbone interact. energy: -0.131 local terms energy: -272.003953 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -64.493 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -71.860 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: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -762.963681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.963681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.963681 (E_RNA) where: Base-Base interactions energy: -509.498 where: short stacking energy: -222.640 Base-Backbone interact. energy: -2.778 local terms energy: -250.688490 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -56.431 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: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -682.043920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.043920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.043920 (E_RNA) where: Base-Base interactions energy: -444.400 where: short stacking energy: -202.354 Base-Backbone interact. energy: -2.425 local terms energy: -235.218599 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -53.692 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: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -570.653583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.653583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653583 (E_RNA) where: Base-Base interactions energy: -356.017 where: short stacking energy: -174.044 Base-Backbone interact. energy: -0.751 local terms energy: -213.886048 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -36.539 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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -494.876947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.876947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.876947 (E_RNA) where: Base-Base interactions energy: -293.489 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.560 local terms energy: -200.827430 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -59.286 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -395.212530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.212530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.212530 (E_RNA) where: Base-Base interactions energy: -226.656 where: short stacking energy: -111.995 Base-Backbone interact. energy: -3.046 local terms energy: -165.510144 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -10.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -235.713414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.713414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.713414 (E_RNA) where: Base-Base interactions energy: -83.636 where: short stacking energy: -69.047 Base-Backbone interact. energy: -0.006 local terms energy: -152.072245 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -16.217 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: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -983.881633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.881633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.881633 (E_RNA) where: Base-Base interactions energy: -667.009 where: short stacking energy: -294.781 Base-Backbone interact. energy: 8.681 local terms energy: -325.554264 where: bonds (distance) C4'-P energy: -65.998 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -49.418 tors. eta vs tors. theta energy: -91.751 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: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -927.012220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.012220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.012220 (E_RNA) where: Base-Base interactions energy: -619.316 where: short stacking energy: -284.551 Base-Backbone interact. energy: -0.761 local terms energy: -306.935920 where: bonds (distance) C4'-P energy: -60.812 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -82.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -913.866403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.866403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.866403 (E_RNA) where: Base-Base interactions energy: -624.807 where: short stacking energy: -278.769 Base-Backbone interact. energy: -1.284 local terms energy: -287.775401 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -58.061 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -79.467 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -835.241533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.241533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.241533 (E_RNA) where: Base-Base interactions energy: -573.324 where: short stacking energy: -257.651 Base-Backbone interact. energy: -1.167 local terms energy: -260.750147 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -67.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -762.769384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.769384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.769384 (E_RNA) where: Base-Base interactions energy: -522.429 where: short stacking energy: -221.838 Base-Backbone interact. energy: -1.104 local terms energy: -239.236572 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -56.302 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: 321 Temperature: 1.150000 Total energy: -713.114604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.114604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.114604 (E_RNA) where: Base-Base interactions energy: -461.712 where: short stacking energy: -211.948 Base-Backbone interact. energy: -1.782 local terms energy: -249.620536 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -53.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -566.520592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.520592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.520592 (E_RNA) where: Base-Base interactions energy: -343.238 where: short stacking energy: -156.570 Base-Backbone interact. energy: -1.163 local terms energy: -222.119597 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -42.601 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: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -522.459676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.459676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.459676 (E_RNA) where: Base-Base interactions energy: -290.447 where: short stacking energy: -150.805 Base-Backbone interact. energy: 1.047 local terms energy: -233.058755 where: bonds (distance) C4'-P energy: -58.132 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -40.168 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: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -385.175263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.175263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.175263 (E_RNA) where: Base-Base interactions energy: -219.249 where: short stacking energy: -126.231 Base-Backbone interact. energy: -1.563 local terms energy: -164.364045 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -16.443 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: 321 Temperature: 1.350000 Total energy: -227.259178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.259178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.259178 (E_RNA) where: Base-Base interactions energy: -85.269 where: short stacking energy: -62.974 Base-Backbone interact. energy: 1.304 local terms energy: -143.293971 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: 6.419 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: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -958.726036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.726036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.726036 (E_RNA) where: Base-Base interactions energy: -649.677 where: short stacking energy: -288.867 Base-Backbone interact. energy: -0.675 local terms energy: -308.374483 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -62.010 flat angles C4'-P-C4' energy: -60.640 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -89.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -929.790994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.790994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.790994 (E_RNA) where: Base-Base interactions energy: -630.191 where: short stacking energy: -291.800 Base-Backbone interact. energy: 0.027 local terms energy: -299.627439 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -56.652 flat angles C4'-P-C4' energy: -64.830 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -82.031 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: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -928.637258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.637258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.637258 (E_RNA) where: Base-Base interactions energy: -630.833 where: short stacking energy: -291.291 Base-Backbone interact. energy: -0.198 local terms energy: -297.606227 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -59.502 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -94.444 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: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -817.482877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.482877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.482877 (E_RNA) where: Base-Base interactions energy: -537.077 where: short stacking energy: -243.285 Base-Backbone interact. energy: -0.709 local terms energy: -279.696244 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -59.821 flat angles C4'-P-C4' energy: -57.381 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -66.771 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: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -773.346258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.346258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.346258 (E_RNA) where: Base-Base interactions energy: -537.969 where: short stacking energy: -227.739 Base-Backbone interact. energy: -1.409 local terms energy: -233.968858 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -59.276 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: 322 Temperature: 1.150000 Total energy: -674.671471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.671471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.671471 (E_RNA) where: Base-Base interactions energy: -406.405 where: short stacking energy: -185.481 Base-Backbone interact. energy: 0.105 local terms energy: -268.371091 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -67.570 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -52.717 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: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -543.173240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.173240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.173240 (E_RNA) where: Base-Base interactions energy: -327.276 where: short stacking energy: -149.524 Base-Backbone interact. energy: -1.826 local terms energy: -214.071489 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -32.511 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: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -539.105359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.105359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.105359 (E_RNA) where: Base-Base interactions energy: -316.066 where: short stacking energy: -139.129 Base-Backbone interact. energy: -0.824 local terms energy: -222.216026 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -65.171 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -25.855 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: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -407.193791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.193791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.193791 (E_RNA) where: Base-Base interactions energy: -226.815 where: short stacking energy: -124.849 Base-Backbone interact. energy: -1.369 local terms energy: -179.010507 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -250.320869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.320869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.320869 (E_RNA) where: Base-Base interactions energy: -111.434 where: short stacking energy: -79.503 Base-Backbone interact. energy: 2.310 local terms energy: -141.196799 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: 11.228 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: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -983.996566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.996566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.996566 (E_RNA) where: Base-Base interactions energy: -681.131 where: short stacking energy: -296.463 Base-Backbone interact. energy: -0.495 local terms energy: -302.370551 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -62.062 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -90.577 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: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -934.402830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.402830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.402830 (E_RNA) where: Base-Base interactions energy: -629.317 where: short stacking energy: -290.259 Base-Backbone interact. energy: 0.468 local terms energy: -305.554516 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -64.343 flat angles P-C4'-P energy: -45.200 tors. eta vs tors. theta energy: -89.327 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: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -916.090905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.090905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.090905 (E_RNA) where: Base-Base interactions energy: -610.094 where: short stacking energy: -287.538 Base-Backbone interact. energy: -0.281 local terms energy: -305.715785 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -62.906 flat angles C4'-P-C4' energy: -68.488 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -90.170 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: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -817.855305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.855305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.855305 (E_RNA) where: Base-Base interactions energy: -534.302 where: short stacking energy: -238.047 Base-Backbone interact. energy: -1.996 local terms energy: -281.557201 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -70.305 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: 323 Temperature: 1.100000 Total energy: -762.358021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.358021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.358021 (E_RNA) where: Base-Base interactions energy: -509.786 where: short stacking energy: -223.450 Base-Backbone interact. energy: -2.299 local terms energy: -250.273171 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -63.052 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -54.986 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: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -656.720140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.720140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.720140 (E_RNA) where: Base-Base interactions energy: -415.562 where: short stacking energy: -202.968 Base-Backbone interact. energy: 1.941 local terms energy: -243.099554 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -55.941 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -47.063 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: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -553.787718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.787718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.787718 (E_RNA) where: Base-Base interactions energy: -322.443 where: short stacking energy: -170.513 Base-Backbone interact. energy: 1.492 local terms energy: -232.837332 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -519.952890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.952890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.952890 (E_RNA) where: Base-Base interactions energy: -306.448 where: short stacking energy: -146.286 Base-Backbone interact. energy: 5.005 local terms energy: -218.510089 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -442.990506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.990506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.990506 (E_RNA) where: Base-Base interactions energy: -241.437 where: short stacking energy: -131.196 Base-Backbone interact. energy: -1.211 local terms energy: -200.342198 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -20.096 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: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -239.492775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.492775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.492775 (E_RNA) where: Base-Base interactions energy: -74.970 where: short stacking energy: -58.511 Base-Backbone interact. energy: -1.003 local terms energy: -163.519635 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: 11.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -980.758557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.758557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.758557 (E_RNA) where: Base-Base interactions energy: -666.714 where: short stacking energy: -281.950 Base-Backbone interact. energy: -1.764 local terms energy: -312.280279 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -49.107 tors. eta vs tors. theta energy: -82.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -942.288186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.288186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.288186 (E_RNA) where: Base-Base interactions energy: -625.016 where: short stacking energy: -292.253 Base-Backbone interact. energy: -0.125 local terms energy: -317.146532 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -67.610 flat angles P-C4'-P energy: -49.587 tors. eta vs tors. theta energy: -94.772 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: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -902.635890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.635890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.635890 (E_RNA) where: Base-Base interactions energy: -616.497 where: short stacking energy: -274.374 Base-Backbone interact. energy: -0.019 local terms energy: -286.120105 where: bonds (distance) C4'-P energy: -57.388 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -43.000 tors. eta vs tors. theta energy: -81.096 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: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -825.816648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.816648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.816648 (E_RNA) where: Base-Base interactions energy: -544.641 where: short stacking energy: -252.363 Base-Backbone interact. energy: 0.308 local terms energy: -281.483639 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -60.121 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -73.729 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: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -764.175688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.175688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.175688 (E_RNA) where: Base-Base interactions energy: -515.071 where: short stacking energy: -213.158 Base-Backbone interact. energy: -0.721 local terms energy: -248.383570 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -57.446 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: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -650.996093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.996093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.996093 (E_RNA) where: Base-Base interactions energy: -422.265 where: short stacking energy: -166.342 Base-Backbone interact. energy: 0.311 local terms energy: -229.041555 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -38.543 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: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -538.222099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.222099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.222099 (E_RNA) where: Base-Base interactions energy: -354.583 where: short stacking energy: -173.443 Base-Backbone interact. energy: -0.315 local terms energy: -183.324393 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -468.284734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.284734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.284734 (E_RNA) where: Base-Base interactions energy: -276.967 where: short stacking energy: -150.686 Base-Backbone interact. energy: -1.212 local terms energy: -190.105043 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -25.614 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: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -417.732342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.732342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.732342 (E_RNA) where: Base-Base interactions energy: -232.594 where: short stacking energy: -121.090 Base-Backbone interact. energy: 4.235 local terms energy: -189.372620 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -18.956 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: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -255.976404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.976404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.976404 (E_RNA) where: Base-Base interactions energy: -88.978 where: short stacking energy: -75.222 Base-Backbone interact. energy: 1.994 local terms energy: -168.992631 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -21.635 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: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -988.875978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.875978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.875978 (E_RNA) where: Base-Base interactions energy: -680.672 where: short stacking energy: -292.964 Base-Backbone interact. energy: -0.083 local terms energy: -308.120886 where: bonds (distance) C4'-P energy: -60.098 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -62.978 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -87.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -960.692350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.692350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.692350 (E_RNA) where: Base-Base interactions energy: -643.926 where: short stacking energy: -294.508 Base-Backbone interact. energy: -0.778 local terms energy: -315.988455 where: bonds (distance) C4'-P energy: -60.085 bonds (distance) P-C4' energy: -57.892 flat angles C4'-P-C4' energy: -61.775 flat angles P-C4'-P energy: -45.462 tors. eta vs tors. theta energy: -90.775 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: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -922.209711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.209711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.209711 (E_RNA) where: Base-Base interactions energy: -611.302 where: short stacking energy: -274.671 Base-Backbone interact. energy: -1.552 local terms energy: -309.355350 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -60.024 flat angles C4'-P-C4' energy: -64.022 flat angles P-C4'-P energy: -47.130 tors. eta vs tors. theta energy: -84.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -818.200667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.200667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.200667 (E_RNA) where: Base-Base interactions energy: -536.507 where: short stacking energy: -233.321 Base-Backbone interact. energy: -1.371 local terms energy: -280.322912 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -74.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -755.857933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.857933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.857933 (E_RNA) where: Base-Base interactions energy: -476.920 where: short stacking energy: -202.772 Base-Backbone interact. energy: -1.427 local terms energy: -277.510961 where: bonds (distance) C4'-P energy: -62.851 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -58.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -688.639591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.639591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.639591 (E_RNA) where: Base-Base interactions energy: -459.758 where: short stacking energy: -205.022 Base-Backbone interact. energy: -0.346 local terms energy: -228.536135 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -46.133 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: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -532.483336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.483336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.483336 (E_RNA) where: Base-Base interactions energy: -329.804 where: short stacking energy: -150.652 Base-Backbone interact. energy: -0.816 local terms energy: -201.863452 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -24.523 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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -492.803935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.803935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.803935 (E_RNA) where: Base-Base interactions energy: -287.189 where: short stacking energy: -149.414 Base-Backbone interact. energy: -1.647 local terms energy: -203.968020 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -28.795 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: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -408.893573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.893573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.893573 (E_RNA) where: Base-Base interactions energy: -224.316 where: short stacking energy: -125.302 Base-Backbone interact. energy: 0.770 local terms energy: -185.347787 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -59.741 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -235.133881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.133881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.133881 (E_RNA) where: Base-Base interactions energy: -85.269 where: short stacking energy: -66.604 Base-Backbone interact. energy: -0.394 local terms energy: -149.470285 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: 8.419 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: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -959.864911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.864911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.864911 (E_RNA) where: Base-Base interactions energy: -662.283 where: short stacking energy: -311.002 Base-Backbone interact. energy: -0.989 local terms energy: -296.592978 where: bonds (distance) C4'-P energy: -59.112 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -83.692 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: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -969.053759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.053759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.053759 (E_RNA) where: Base-Base interactions energy: -655.098 where: short stacking energy: -279.408 Base-Backbone interact. energy: -0.664 local terms energy: -313.292140 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -89.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -936.388271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.388271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.388271 (E_RNA) where: Base-Base interactions energy: -632.110 where: short stacking energy: -278.634 Base-Backbone interact. energy: 1.011 local terms energy: -305.289970 where: bonds (distance) C4'-P energy: -61.913 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -94.013 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: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -803.538306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.538306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.538306 (E_RNA) where: Base-Base interactions energy: -534.372 where: short stacking energy: -241.571 Base-Backbone interact. energy: -0.592 local terms energy: -268.574542 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -68.847 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: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -794.314206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.314206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.314206 (E_RNA) where: Base-Base interactions energy: -528.679 where: short stacking energy: -232.649 Base-Backbone interact. energy: -0.960 local terms energy: -264.675440 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -66.071 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: 326 Temperature: 1.150000 Total energy: -669.223217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.223217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.223217 (E_RNA) where: Base-Base interactions energy: -424.629 where: short stacking energy: -205.132 Base-Backbone interact. energy: 3.540 local terms energy: -248.134855 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -57.359 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -51.544 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: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -534.719767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.719767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.719767 (E_RNA) where: Base-Base interactions energy: -309.263 where: short stacking energy: -143.392 Base-Backbone interact. energy: -2.065 local terms energy: -223.391849 where: bonds (distance) C4'-P energy: -57.539 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -546.171897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.171897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.171897 (E_RNA) where: Base-Base interactions energy: -338.899 where: short stacking energy: -169.577 Base-Backbone interact. energy: 1.292 local terms energy: -208.565198 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -426.223632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.223632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.223632 (E_RNA) where: Base-Base interactions energy: -231.277 where: short stacking energy: -115.436 Base-Backbone interact. energy: 2.684 local terms energy: -197.631030 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -10.378 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: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -239.906284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.906284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.906284 (E_RNA) where: Base-Base interactions energy: -93.807 where: short stacking energy: -74.740 Base-Backbone interact. energy: 0.359 local terms energy: -146.458582 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: 5.628 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: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -959.627909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.627909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.627909 (E_RNA) where: Base-Base interactions energy: -658.259 where: short stacking energy: -303.457 Base-Backbone interact. energy: -0.712 local terms energy: -300.657148 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -63.605 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -93.486 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: 327 Temperature: 0.950000 Total energy: -972.499290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.499290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.499290 (E_RNA) where: Base-Base interactions energy: -668.855 where: short stacking energy: -299.724 Base-Backbone interact. energy: 2.024 local terms energy: -305.668609 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -64.163 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -85.096 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: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -892.885154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.885154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.885154 (E_RNA) where: Base-Base interactions energy: -586.931 where: short stacking energy: -258.028 Base-Backbone interact. energy: -0.291 local terms energy: -305.663031 where: bonds (distance) C4'-P energy: -60.196 bonds (distance) P-C4' energy: -60.916 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -47.565 tors. eta vs tors. theta energy: -78.938 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: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -818.173909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.173909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.173909 (E_RNA) where: Base-Base interactions energy: -532.181 where: short stacking energy: -235.221 Base-Backbone interact. energy: 0.730 local terms energy: -286.723444 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -47.060 tors. eta vs tors. theta energy: -73.383 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: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -811.582930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.582930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.582930 (E_RNA) where: Base-Base interactions energy: -545.476 where: short stacking energy: -255.229 Base-Backbone interact. energy: -2.416 local terms energy: -263.690341 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -66.130 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -69.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -685.126255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.126255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.126255 (E_RNA) where: Base-Base interactions energy: -451.027 where: short stacking energy: -221.522 Base-Backbone interact. energy: 0.408 local terms energy: -234.507373 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -53.826 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: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -559.354725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.354725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.354725 (E_RNA) where: Base-Base interactions energy: -337.963 where: short stacking energy: -171.854 Base-Backbone interact. energy: -1.234 local terms energy: -220.157308 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -37.086 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: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -544.572857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.572857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.572857 (E_RNA) where: Base-Base interactions energy: -334.960 where: short stacking energy: -165.589 Base-Backbone interact. energy: 1.296 local terms energy: -210.908054 where: bonds (distance) C4'-P energy: -54.670 bonds (distance) P-C4' energy: -58.336 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -26.513 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: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -406.081955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.081955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.081955 (E_RNA) where: Base-Base interactions energy: -202.728 where: short stacking energy: -126.874 Base-Backbone interact. energy: 1.217 local terms energy: -204.570485 where: bonds (distance) C4'-P energy: -62.201 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -14.845 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: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -243.643189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.643189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.643189 (E_RNA) where: Base-Base interactions energy: -102.786 where: short stacking energy: -86.977 Base-Backbone interact. energy: -0.596 local terms energy: -140.260922 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: 3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -978.871659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.871659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.871659 (E_RNA) where: Base-Base interactions energy: -679.706 where: short stacking energy: -300.661 Base-Backbone interact. energy: 0.560 local terms energy: -299.725172 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -64.920 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -85.803 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -960.182120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.182120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.182120 (E_RNA) where: Base-Base interactions energy: -642.163 where: short stacking energy: -308.319 Base-Backbone interact. energy: -1.678 local terms energy: -316.341080 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -59.674 flat angles C4'-P-C4' energy: -72.085 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -91.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -904.646508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.646508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.646508 (E_RNA) where: Base-Base interactions energy: -602.198 where: short stacking energy: -267.620 Base-Backbone interact. energy: -0.691 local terms energy: -301.756925 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -69.273 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -78.276 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: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -790.565152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.565152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.565152 (E_RNA) where: Base-Base interactions energy: -517.198 where: short stacking energy: -225.092 Base-Backbone interact. energy: -0.250 local terms energy: -273.116615 where: bonds (distance) C4'-P energy: -61.735 bonds (distance) P-C4' energy: -55.609 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -61.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -804.885267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.885267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.885267 (E_RNA) where: Base-Base interactions energy: -530.202 where: short stacking energy: -242.133 Base-Backbone interact. energy: -1.617 local terms energy: -273.067036 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -59.553 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -71.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -648.123903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.123903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.123903 (E_RNA) where: Base-Base interactions energy: -409.643 where: short stacking energy: -178.879 Base-Backbone interact. energy: -0.810 local terms energy: -237.670927 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -41.369 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: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -574.329426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.329426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.329426 (E_RNA) where: Base-Base interactions energy: -355.091 where: short stacking energy: -160.327 Base-Backbone interact. energy: -1.810 local terms energy: -217.428334 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -37.358 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: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -523.553491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.553491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.553491 (E_RNA) where: Base-Base interactions energy: -321.791 where: short stacking energy: -152.095 Base-Backbone interact. energy: -0.930 local terms energy: -200.833302 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -29.505 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: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -401.333349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.333349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.333349 (E_RNA) where: Base-Base interactions energy: -225.715 where: short stacking energy: -116.460 Base-Backbone interact. energy: -0.927 local terms energy: -174.691505 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -16.981 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: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -247.591800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.591800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.591800 (E_RNA) where: Base-Base interactions energy: -76.999 where: short stacking energy: -76.045 Base-Backbone interact. energy: -0.252 local terms energy: -170.341102 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: 0.631 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: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -980.966570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.966570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.966570 (E_RNA) where: Base-Base interactions energy: -662.275 where: short stacking energy: -294.918 Base-Backbone interact. energy: 0.050 local terms energy: -318.742334 where: bonds (distance) C4'-P energy: -62.767 bonds (distance) P-C4' energy: -61.041 flat angles C4'-P-C4' energy: -63.885 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -88.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -944.257073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.257073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.257073 (E_RNA) where: Base-Base interactions energy: -640.285 where: short stacking energy: -287.379 Base-Backbone interact. energy: -1.146 local terms energy: -302.825242 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -63.627 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -90.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -906.407032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.407032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.407032 (E_RNA) where: Base-Base interactions energy: -612.262 where: short stacking energy: -272.575 Base-Backbone interact. energy: 0.343 local terms energy: -294.487451 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -64.135 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -86.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -834.849520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.849520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.849520 (E_RNA) where: Base-Base interactions energy: -543.560 where: short stacking energy: -244.465 Base-Backbone interact. energy: -1.133 local terms energy: -290.156479 where: bonds (distance) C4'-P energy: -61.999 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -70.561 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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -770.752878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.752878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.752878 (E_RNA) where: Base-Base interactions energy: -495.003 where: short stacking energy: -237.806 Base-Backbone interact. energy: -2.257 local terms energy: -273.492933 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -61.328 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -62.639 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: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -677.640903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.640903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.640903 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -201.786 Base-Backbone interact. energy: 0.144 local terms energy: -257.369278 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -62.010 flat angles C4'-P-C4' energy: -59.059 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -45.970 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: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -569.990104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.990104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.990104 (E_RNA) where: Base-Base interactions energy: -366.657 where: short stacking energy: -170.099 Base-Backbone interact. energy: -2.024 local terms energy: -201.308453 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -31.885 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: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -519.279989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.279989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.279989 (E_RNA) where: Base-Base interactions energy: -300.746 where: short stacking energy: -148.745 Base-Backbone interact. energy: -1.065 local terms energy: -217.468567 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -23.957 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: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -389.024966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.024966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.024966 (E_RNA) where: Base-Base interactions energy: -217.415 where: short stacking energy: -117.967 Base-Backbone interact. energy: -0.373 local terms energy: -171.237048 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -16.162 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: 329 Temperature: 1.350000 Total energy: -233.743597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.743597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.743597 (E_RNA) where: Base-Base interactions energy: -75.460 where: short stacking energy: -57.971 Base-Backbone interact. energy: -1.486 local terms energy: -156.798380 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -61.994 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: 11.529 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: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -997.864398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.864398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.864398 (E_RNA) where: Base-Base interactions energy: -683.722 where: short stacking energy: -315.635 Base-Backbone interact. energy: -1.262 local terms energy: -312.880661 where: bonds (distance) C4'-P energy: -54.724 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -60.586 flat angles P-C4'-P energy: -50.198 tors. eta vs tors. theta energy: -95.426 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: 330 Temperature: 0.950000 Total energy: -956.209132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.209132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.209132 (E_RNA) where: Base-Base interactions energy: -648.841 where: short stacking energy: -278.098 Base-Backbone interact. energy: -0.826 local terms energy: -306.542080 where: bonds (distance) C4'-P energy: -57.780 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -90.988 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -927.308354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.308354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.308354 (E_RNA) where: Base-Base interactions energy: -633.690 where: short stacking energy: -286.073 Base-Backbone interact. energy: -1.347 local terms energy: -292.271738 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -66.233 flat angles P-C4'-P energy: -48.163 tors. eta vs tors. theta energy: -85.354 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: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -815.964567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.964567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.964567 (E_RNA) where: Base-Base interactions energy: -539.928 where: short stacking energy: -225.280 Base-Backbone interact. energy: -2.321 local terms energy: -273.715554 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -56.886 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -72.380 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: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -755.562122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.562122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.562122 (E_RNA) where: Base-Base interactions energy: -499.300 where: short stacking energy: -215.708 Base-Backbone interact. energy: -1.002 local terms energy: -255.259802 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -57.448 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -48.967 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: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -646.027081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.027081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.027081 (E_RNA) where: Base-Base interactions energy: -403.142 where: short stacking energy: -189.680 Base-Backbone interact. energy: 3.137 local terms energy: -246.021688 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -39.494 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: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -559.672677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.672677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.672677 (E_RNA) where: Base-Base interactions energy: -344.210 where: short stacking energy: -148.107 Base-Backbone interact. energy: 0.264 local terms energy: -215.726454 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -30.154 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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -392.298477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.298477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.298477 (E_RNA) where: Base-Base interactions energy: -213.044 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.932 local terms energy: -178.321854 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -23.096 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: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -417.062577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.062577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.062577 (E_RNA) where: Base-Base interactions energy: -228.219 where: short stacking energy: -135.561 Base-Backbone interact. energy: -0.049 local terms energy: -188.794798 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -26.929 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: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -257.609707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.609707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.609707 (E_RNA) where: Base-Base interactions energy: -93.339 where: short stacking energy: -80.167 Base-Backbone interact. energy: -1.221 local terms energy: -163.050168 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -27.242 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: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1001.946356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.946356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.946356 (E_RNA) where: Base-Base interactions energy: -674.910 where: short stacking energy: -317.572 Base-Backbone interact. energy: -1.087 local terms energy: -325.950038 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -60.727 flat angles C4'-P-C4' energy: -63.921 flat angles P-C4'-P energy: -48.625 tors. eta vs tors. theta energy: -97.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -951.051350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.051350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.051350 (E_RNA) where: Base-Base interactions energy: -653.175 where: short stacking energy: -303.059 Base-Backbone interact. energy: 2.189 local terms energy: -300.065433 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -51.744 tors. eta vs tors. theta energy: -88.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -906.391281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.391281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.391281 (E_RNA) where: Base-Base interactions energy: -594.099 where: short stacking energy: -264.513 Base-Backbone interact. energy: 1.059 local terms energy: -313.350946 where: bonds (distance) C4'-P energy: -62.529 bonds (distance) P-C4' energy: -64.413 flat angles C4'-P-C4' energy: -61.637 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -80.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -812.027915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.027915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.027915 (E_RNA) where: Base-Base interactions energy: -539.847 where: short stacking energy: -230.828 Base-Backbone interact. energy: -1.434 local terms energy: -270.747212 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -65.291 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: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -722.648827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.648827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.648827 (E_RNA) where: Base-Base interactions energy: -466.149 where: short stacking energy: -219.150 Base-Backbone interact. energy: -1.148 local terms energy: -255.351874 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -58.791 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: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -655.702499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.702499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.702499 (E_RNA) where: Base-Base interactions energy: -403.517 where: short stacking energy: -175.272 Base-Backbone interact. energy: -2.364 local terms energy: -249.821466 where: bonds (distance) C4'-P energy: -52.489 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -60.582 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -570.414492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.414492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.414492 (E_RNA) where: Base-Base interactions energy: -332.853 where: short stacking energy: -176.613 Base-Backbone interact. energy: 1.385 local terms energy: -238.946689 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -39.663 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: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -493.460577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.460577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.460577 (E_RNA) where: Base-Base interactions energy: -292.117 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.942 local terms energy: -200.401432 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -29.545 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: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -369.845635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.845635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.845635 (E_RNA) where: Base-Base interactions energy: -192.904 where: short stacking energy: -109.701 Base-Backbone interact. energy: 0.050 local terms energy: -176.992027 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -254.397601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.397601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.397601 (E_RNA) where: Base-Base interactions energy: -110.118 where: short stacking energy: -70.053 Base-Backbone interact. energy: -1.765 local terms energy: -142.514677 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: 10.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -975.964345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.964345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.964345 (E_RNA) where: Base-Base interactions energy: -666.836 where: short stacking energy: -300.160 Base-Backbone interact. energy: -0.756 local terms energy: -308.372532 where: bonds (distance) C4'-P energy: -61.252 bonds (distance) P-C4' energy: -59.635 flat angles C4'-P-C4' energy: -67.190 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -83.057 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: 332 Temperature: 0.950000 Total energy: -953.409240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.409240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.409240 (E_RNA) where: Base-Base interactions energy: -643.792 where: short stacking energy: -302.639 Base-Backbone interact. energy: -2.076 local terms energy: -307.542234 where: bonds (distance) C4'-P energy: -60.219 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -64.756 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -83.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -878.967137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.967137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.967137 (E_RNA) where: Base-Base interactions energy: -580.831 where: short stacking energy: -250.594 Base-Backbone interact. energy: -1.973 local terms energy: -296.162908 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -49.521 tors. eta vs tors. theta energy: -71.711 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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -856.256691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.256691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.256691 (E_RNA) where: Base-Base interactions energy: -578.081 where: short stacking energy: -237.052 Base-Backbone interact. energy: -1.356 local terms energy: -276.819431 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -65.024 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: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -732.188788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.188788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.188788 (E_RNA) where: Base-Base interactions energy: -482.027 where: short stacking energy: -219.954 Base-Backbone interact. energy: -1.415 local terms energy: -248.747017 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -64.593 flat angles P-C4'-P energy: -42.710 tors. eta vs tors. theta energy: -59.347 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: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -658.577246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.577246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.577246 (E_RNA) where: Base-Base interactions energy: -387.979 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.897 local terms energy: -269.701086 where: bonds (distance) C4'-P energy: -65.420 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -44.341 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -514.871754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.871754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.871754 (E_RNA) where: Base-Base interactions energy: -309.147 where: short stacking energy: -146.029 Base-Backbone interact. energy: 1.096 local terms energy: -206.820987 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -22.601 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: 332 Temperature: 1.250000 Total energy: -515.003617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.003617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.003617 (E_RNA) where: Base-Base interactions energy: -295.126 where: short stacking energy: -148.403 Base-Backbone interact. energy: -0.530 local terms energy: -219.347829 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -33.555 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: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -328.405037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.405037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.405037 (E_RNA) where: Base-Base interactions energy: -149.517 where: short stacking energy: -89.287 Base-Backbone interact. energy: 2.666 local terms energy: -181.554161 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -12.244 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: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -240.210931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.210931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.210931 (E_RNA) where: Base-Base interactions energy: -90.491 where: short stacking energy: -52.569 Base-Backbone interact. energy: 0.545 local terms energy: -150.265220 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -56.749 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: 19.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -968.412612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.412612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.412612 (E_RNA) where: Base-Base interactions energy: -660.604 where: short stacking energy: -300.551 Base-Backbone interact. energy: -0.570 local terms energy: -307.238737 where: bonds (distance) C4'-P energy: -55.759 bonds (distance) P-C4' energy: -62.935 flat angles C4'-P-C4' energy: -64.712 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -88.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -916.720100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.720100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.720100 (E_RNA) where: Base-Base interactions energy: -612.368 where: short stacking energy: -272.616 Base-Backbone interact. energy: -1.245 local terms energy: -303.107268 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -58.146 flat angles C4'-P-C4' energy: -65.935 flat angles P-C4'-P energy: -42.645 tors. eta vs tors. theta energy: -82.155 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: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -932.362827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.362827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.362827 (E_RNA) where: Base-Base interactions energy: -643.853 where: short stacking energy: -278.216 Base-Backbone interact. energy: 0.379 local terms energy: -288.888970 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -45.058 tors. eta vs tors. theta energy: -83.760 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: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -853.056918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.056918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.056918 (E_RNA) where: Base-Base interactions energy: -574.587 where: short stacking energy: -254.456 Base-Backbone interact. energy: -0.867 local terms energy: -277.602755 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -73.881 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: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -738.397396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.397396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.397396 (E_RNA) where: Base-Base interactions energy: -472.627 where: short stacking energy: -218.507 Base-Backbone interact. energy: -0.815 local terms energy: -264.954878 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -54.295 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -62.081 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: 333 Temperature: 1.150000 Total energy: -690.890904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.890904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.890904 (E_RNA) where: Base-Base interactions energy: -445.727 where: short stacking energy: -201.378 Base-Backbone interact. energy: 0.389 local terms energy: -245.552843 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -59.411 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -54.728 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: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -524.262990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.262990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.262990 (E_RNA) where: Base-Base interactions energy: -323.122 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.436 local terms energy: -200.704660 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -20.431 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: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -473.277045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.277045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.277045 (E_RNA) where: Base-Base interactions energy: -278.660 where: short stacking energy: -139.370 Base-Backbone interact. energy: -1.069 local terms energy: -193.548665 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -59.500 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -16.459 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: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -274.391147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.391147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.391147 (E_RNA) where: Base-Base interactions energy: -113.702 where: short stacking energy: -76.251 Base-Backbone interact. energy: 0.364 local terms energy: -161.053392 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -60.268 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: 6.584 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: 333 Temperature: 1.350000 Total energy: -242.185826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.185826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.185826 (E_RNA) where: Base-Base interactions energy: -82.147 where: short stacking energy: -59.345 Base-Backbone interact. energy: -0.381 local terms energy: -159.658023 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: 15.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -960.652805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.652805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.652805 (E_RNA) where: Base-Base interactions energy: -635.329 where: short stacking energy: -284.163 Base-Backbone interact. energy: -0.681 local terms energy: -324.643153 where: bonds (distance) C4'-P energy: -59.487 bonds (distance) P-C4' energy: -62.002 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -45.810 tors. eta vs tors. theta energy: -89.913 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: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -949.133975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.133975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.133975 (E_RNA) where: Base-Base interactions energy: -637.033 where: short stacking energy: -304.412 Base-Backbone interact. energy: -0.784 local terms energy: -311.316212 where: bonds (distance) C4'-P energy: -56.168 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -68.088 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -93.555 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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -935.545347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.545347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.545347 (E_RNA) where: Base-Base interactions energy: -646.166 where: short stacking energy: -285.010 Base-Backbone interact. energy: -1.179 local terms energy: -288.200274 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -62.425 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -83.386 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: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -852.887763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.887763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.887763 (E_RNA) where: Base-Base interactions energy: -564.358 where: short stacking energy: -257.419 Base-Backbone interact. energy: 2.361 local terms energy: -290.891106 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -59.822 flat angles P-C4'-P energy: -53.116 tors. eta vs tors. theta energy: -82.542 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: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -734.240388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.240388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.240388 (E_RNA) where: Base-Base interactions energy: -482.025 where: short stacking energy: -222.849 Base-Backbone interact. energy: -0.870 local terms energy: -251.345641 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -48.983 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: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -657.477364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.477364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.477364 (E_RNA) where: Base-Base interactions energy: -396.891 where: short stacking energy: -173.796 Base-Backbone interact. energy: -1.433 local terms energy: -259.153894 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -62.849 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -51.791 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: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -533.356632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.356632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.356632 (E_RNA) where: Base-Base interactions energy: -329.965 where: short stacking energy: -144.081 Base-Backbone interact. energy: -1.508 local terms energy: -201.883878 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -59.855 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -27.384 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: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -476.739142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.739142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.739142 (E_RNA) where: Base-Base interactions energy: -276.045 where: short stacking energy: -128.185 Base-Backbone interact. energy: 0.379 local terms energy: -201.073769 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -24.288 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: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -274.494954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.494954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.494954 (E_RNA) where: Base-Base interactions energy: -101.052 where: short stacking energy: -82.312 Base-Backbone interact. energy: -1.446 local terms energy: -171.996977 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -64.115 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -3.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -261.193003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.193003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.193003 (E_RNA) where: Base-Base interactions energy: -102.411 where: short stacking energy: -78.160 Base-Backbone interact. energy: -0.814 local terms energy: -157.967873 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -31.677 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: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -969.990143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.990143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.990143 (E_RNA) where: Base-Base interactions energy: -652.095 where: short stacking energy: -312.154 Base-Backbone interact. energy: -0.553 local terms energy: -317.341913 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -65.433 flat angles C4'-P-C4' energy: -68.599 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -97.239 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: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -951.768219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.768219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.768219 (E_RNA) where: Base-Base interactions energy: -652.875 where: short stacking energy: -275.789 Base-Backbone interact. energy: -1.201 local terms energy: -297.692435 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -58.678 flat angles C4'-P-C4' energy: -65.569 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -80.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -918.606415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.606415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.606415 (E_RNA) where: Base-Base interactions energy: -610.467 where: short stacking energy: -280.186 Base-Backbone interact. energy: -1.291 local terms energy: -306.848274 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -65.469 flat angles C4'-P-C4' energy: -62.749 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -91.305 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: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -854.074987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.074987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.074987 (E_RNA) where: Base-Base interactions energy: -561.101 where: short stacking energy: -245.890 Base-Backbone interact. energy: -1.163 local terms energy: -291.810487 where: bonds (distance) C4'-P energy: -59.794 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -80.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -758.469034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.469034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.469034 (E_RNA) where: Base-Base interactions energy: -496.686 where: short stacking energy: -229.135 Base-Backbone interact. energy: 0.404 local terms energy: -262.186856 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -58.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -627.377898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.377898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.377898 (E_RNA) where: Base-Base interactions energy: -385.422 where: short stacking energy: -170.988 Base-Backbone interact. energy: 1.484 local terms energy: -243.439124 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -591.464187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.464187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.464187 (E_RNA) where: Base-Base interactions energy: -346.452 where: short stacking energy: -165.510 Base-Backbone interact. energy: -1.480 local terms energy: -243.531391 where: bonds (distance) C4'-P energy: -54.720 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -44.324 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: 335 Temperature: 1.250000 Total energy: -533.776355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.776355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.776355 (E_RNA) where: Base-Base interactions energy: -323.021 where: short stacking energy: -127.426 Base-Backbone interact. energy: -1.948 local terms energy: -208.808041 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -265.136617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.136617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.136617 (E_RNA) where: Base-Base interactions energy: -98.571 where: short stacking energy: -91.034 Base-Backbone interact. energy: 1.337 local terms energy: -167.902285 where: bonds (distance) C4'-P energy: -58.594 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -251.919000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.919000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.919000 (E_RNA) where: Base-Base interactions energy: -76.225 where: short stacking energy: -71.043 Base-Backbone interact. energy: -0.534 local terms energy: -175.160558 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -2.467 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: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -967.572182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.572182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.572182 (E_RNA) where: Base-Base interactions energy: -653.691 where: short stacking energy: -307.102 Base-Backbone interact. energy: 1.601 local terms energy: -315.481872 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -59.993 flat angles C4'-P-C4' energy: -66.081 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -92.325 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: 336 Temperature: 0.950000 Total energy: -955.219014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.219014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.219014 (E_RNA) where: Base-Base interactions energy: -655.503 where: short stacking energy: -290.337 Base-Backbone interact. energy: -0.606 local terms energy: -299.109563 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -65.819 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -88.483 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: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -876.598323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.598323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.598323 (E_RNA) where: Base-Base interactions energy: -589.834 where: short stacking energy: -249.070 Base-Backbone interact. energy: -0.852 local terms energy: -285.912353 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -69.373 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -72.607 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: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -900.788738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.788738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.788738 (E_RNA) where: Base-Base interactions energy: -600.565 where: short stacking energy: -283.171 Base-Backbone interact. energy: -1.592 local terms energy: -298.631409 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -65.761 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -82.587 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: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -797.040238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.040238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.040238 (E_RNA) where: Base-Base interactions energy: -536.687 where: short stacking energy: -239.747 Base-Backbone interact. energy: -1.380 local terms energy: -258.973339 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -66.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -635.227723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.227723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.227723 (E_RNA) where: Base-Base interactions energy: -384.371 where: short stacking energy: -192.819 Base-Backbone interact. energy: -1.296 local terms energy: -249.561242 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -47.827 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: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -657.735134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.735134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.735134 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -195.433 Base-Backbone interact. energy: -0.328 local terms energy: -233.133154 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -47.943 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: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -496.479264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.479264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.479264 (E_RNA) where: Base-Base interactions energy: -323.150 where: short stacking energy: -137.337 Base-Backbone interact. energy: 2.890 local terms energy: -176.219307 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -27.833 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: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -290.073394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.073394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.073394 (E_RNA) where: Base-Base interactions energy: -124.822 where: short stacking energy: -78.919 Base-Backbone interact. energy: 0.310 local terms energy: -165.561445 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: 1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -231.973491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.973491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.973491 (E_RNA) where: Base-Base interactions energy: -70.755 where: short stacking energy: -65.375 Base-Backbone interact. energy: 0.725 local terms energy: -161.943394 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: 8.921 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: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -966.371686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.371686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.371686 (E_RNA) where: Base-Base interactions energy: -651.344 where: short stacking energy: -295.415 Base-Backbone interact. energy: -1.415 local terms energy: -313.612907 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -66.479 flat angles P-C4'-P energy: -45.822 tors. eta vs tors. theta energy: -86.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -960.457123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.457123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.457123 (E_RNA) where: Base-Base interactions energy: -655.891 where: short stacking energy: -278.732 Base-Backbone interact. energy: -0.980 local terms energy: -303.586203 where: bonds (distance) C4'-P energy: -54.898 bonds (distance) P-C4' energy: -62.654 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -41.329 tors. eta vs tors. theta energy: -86.267 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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -831.390323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.390323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.390323 (E_RNA) where: Base-Base interactions energy: -566.550 where: short stacking energy: -249.647 Base-Backbone interact. energy: -1.475 local terms energy: -263.364897 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -57.809 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -73.763 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: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -875.281301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.281301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.281301 (E_RNA) where: Base-Base interactions energy: -582.994 where: short stacking energy: -248.615 Base-Backbone interact. energy: 0.652 local terms energy: -292.939834 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -59.392 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -78.652 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: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -742.472455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.472455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.472455 (E_RNA) where: Base-Base interactions energy: -499.607 where: short stacking energy: -211.352 Base-Backbone interact. energy: -1.037 local terms energy: -241.828184 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -58.718 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -49.116 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: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -597.898100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.898100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.898100 (E_RNA) where: Base-Base interactions energy: -372.668 where: short stacking energy: -169.000 Base-Backbone interact. energy: -1.960 local terms energy: -223.269522 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -28.004 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: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -638.885047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.885047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.885047 (E_RNA) where: Base-Base interactions energy: -409.766 where: short stacking energy: -186.674 Base-Backbone interact. energy: -1.066 local terms energy: -228.052686 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -52.908 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: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -434.857008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.857008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.857008 (E_RNA) where: Base-Base interactions energy: -235.091 where: short stacking energy: -125.411 Base-Backbone interact. energy: 0.792 local terms energy: -200.557701 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -15.666 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: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -258.127072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.127072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.127072 (E_RNA) where: Base-Base interactions energy: -98.607 where: short stacking energy: -87.846 Base-Backbone interact. energy: 1.227 local terms energy: -160.747024 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -0.011 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: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -271.583547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.583547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.583547 (E_RNA) where: Base-Base interactions energy: -96.245 where: short stacking energy: -81.714 Base-Backbone interact. energy: -1.374 local terms energy: -173.964871 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: 5.724 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: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -980.544226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.544226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.544226 (E_RNA) where: Base-Base interactions energy: -674.471 where: short stacking energy: -301.838 Base-Backbone interact. energy: -2.928 local terms energy: -303.145203 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -70.135 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -86.426 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -951.014603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.014603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.014603 (E_RNA) where: Base-Base interactions energy: -632.828 where: short stacking energy: -298.651 Base-Backbone interact. energy: -0.204 local terms energy: -317.982815 where: bonds (distance) C4'-P energy: -58.609 bonds (distance) P-C4' energy: -57.845 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -92.176 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -897.265431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.265431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.265431 (E_RNA) where: Base-Base interactions energy: -614.595 where: short stacking energy: -277.408 Base-Backbone interact. energy: -0.425 local terms energy: -282.245837 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -65.426 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -78.438 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: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -807.894903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.894903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.894903 (E_RNA) where: Base-Base interactions energy: -523.184 where: short stacking energy: -230.940 Base-Backbone interact. energy: -2.707 local terms energy: -282.004247 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -60.063 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -70.007 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: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -755.370532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.370532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.370532 (E_RNA) where: Base-Base interactions energy: -502.193 where: short stacking energy: -239.889 Base-Backbone interact. energy: -0.079 local terms energy: -253.098178 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -58.285 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -70.990 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -617.742395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.742395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.742395 (E_RNA) where: Base-Base interactions energy: -375.356 where: short stacking energy: -168.811 Base-Backbone interact. energy: -1.823 local terms energy: -240.563106 where: bonds (distance) C4'-P energy: -58.337 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -60.039 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -39.178 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -647.358191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.358191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.358191 (E_RNA) where: Base-Base interactions energy: -418.041 where: short stacking energy: -191.503 Base-Backbone interact. energy: 0.228 local terms energy: -229.544322 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -53.602 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -444.166652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.166652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.166652 (E_RNA) where: Base-Base interactions energy: -254.370 where: short stacking energy: -131.227 Base-Backbone interact. energy: 0.082 local terms energy: -189.878672 where: bonds (distance) C4'-P energy: -54.458 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -14.947 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: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -260.286401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.286401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.286401 (E_RNA) where: Base-Base interactions energy: -97.072 where: short stacking energy: -88.313 Base-Backbone interact. energy: 0.904 local terms energy: -164.118094 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: 2.092 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: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -253.091193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.091193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.091193 (E_RNA) where: Base-Base interactions energy: -84.872 where: short stacking energy: -55.082 Base-Backbone interact. energy: -0.963 local terms energy: -167.255854 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: 7.033 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: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -989.625122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.625122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.625122 (E_RNA) where: Base-Base interactions energy: -677.790 where: short stacking energy: -278.342 Base-Backbone interact. energy: -2.621 local terms energy: -309.213724 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -60.863 flat angles C4'-P-C4' energy: -65.952 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -86.114 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: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -923.500858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.500858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.500858 (E_RNA) where: Base-Base interactions energy: -613.313 where: short stacking energy: -300.694 Base-Backbone interact. energy: -1.156 local terms energy: -309.032163 where: bonds (distance) C4'-P energy: -54.869 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -65.718 flat angles P-C4'-P energy: -43.055 tors. eta vs tors. theta energy: -85.598 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: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -939.307304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.307304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.307304 (E_RNA) where: Base-Base interactions energy: -637.737 where: short stacking energy: -294.896 Base-Backbone interact. energy: -1.185 local terms energy: -300.385017 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -62.465 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -90.250 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: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -831.454418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.454418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.454418 (E_RNA) where: Base-Base interactions energy: -533.403 where: short stacking energy: -239.498 Base-Backbone interact. energy: -1.477 local terms energy: -296.574214 where: bonds (distance) C4'-P energy: -60.938 bonds (distance) P-C4' energy: -60.211 flat angles C4'-P-C4' energy: -64.792 flat angles P-C4'-P energy: -44.807 tors. eta vs tors. theta energy: -65.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -772.888955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.888955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.888955 (E_RNA) where: Base-Base interactions energy: -500.500 where: short stacking energy: -235.175 Base-Backbone interact. energy: -0.724 local terms energy: -271.664613 where: bonds (distance) C4'-P energy: -59.099 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -70.873 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -639.818693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.818693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.818693 (E_RNA) where: Base-Base interactions energy: -399.466 where: short stacking energy: -179.950 Base-Backbone interact. energy: -1.768 local terms energy: -238.585362 where: bonds (distance) C4'-P energy: -54.463 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -37.666 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: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -628.646947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.646947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.646947 (E_RNA) where: Base-Base interactions energy: -409.168 where: short stacking energy: -179.220 Base-Backbone interact. energy: -1.195 local terms energy: -218.284258 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -410.216459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.216459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.216459 (E_RNA) where: Base-Base interactions energy: -217.622 where: short stacking energy: -111.737 Base-Backbone interact. energy: 3.064 local terms energy: -195.658224 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -260.692808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.692808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.692808 (E_RNA) where: Base-Base interactions energy: -77.907 where: short stacking energy: -70.058 Base-Backbone interact. energy: 0.580 local terms energy: -183.365869 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -246.665923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.665923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.665923 (E_RNA) where: Base-Base interactions energy: -88.911 where: short stacking energy: -76.793 Base-Backbone interact. energy: 3.564 local terms energy: -161.318920 where: bonds (distance) C4'-P energy: -54.796 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: 14.474 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: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -984.678848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.678848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.678848 (E_RNA) where: Base-Base interactions energy: -676.597 where: short stacking energy: -289.766 Base-Backbone interact. energy: -0.813 local terms energy: -307.269035 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -71.752 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -84.779 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: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -927.302299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.302299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.302299 (E_RNA) where: Base-Base interactions energy: -626.338 where: short stacking energy: -287.468 Base-Backbone interact. energy: 0.274 local terms energy: -301.238612 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -66.023 flat angles P-C4'-P energy: -46.932 tors. eta vs tors. theta energy: -84.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -908.527690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.527690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.527690 (E_RNA) where: Base-Base interactions energy: -603.471 where: short stacking energy: -281.413 Base-Backbone interact. energy: -2.394 local terms energy: -302.662233 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -60.758 flat angles C4'-P-C4' energy: -64.693 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -86.723 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: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -831.929885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.929885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.929885 (E_RNA) where: Base-Base interactions energy: -559.688 where: short stacking energy: -256.932 Base-Backbone interact. energy: -0.382 local terms energy: -271.860105 where: bonds (distance) C4'-P energy: -59.951 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -68.840 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: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -754.346339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.346339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.346339 (E_RNA) where: Base-Base interactions energy: -500.520 where: short stacking energy: -226.538 Base-Backbone interact. energy: 3.284 local terms energy: -257.110881 where: bonds (distance) C4'-P energy: -56.019 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -55.893 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: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -638.858170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.858170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.858170 (E_RNA) where: Base-Base interactions energy: -398.411 where: short stacking energy: -177.005 Base-Backbone interact. energy: 0.259 local terms energy: -240.706564 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -48.263 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: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -636.130871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.130871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.130871 (E_RNA) where: Base-Base interactions energy: -405.779 where: short stacking energy: -193.089 Base-Backbone interact. energy: 4.939 local terms energy: -235.290895 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -42.491 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: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -427.090899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.090899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.090899 (E_RNA) where: Base-Base interactions energy: -237.911 where: short stacking energy: -140.890 Base-Backbone interact. energy: 1.242 local terms energy: -190.421924 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -29.920 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -299.913101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.913101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.913101 (E_RNA) where: Base-Base interactions energy: -139.279 where: short stacking energy: -92.331 Base-Backbone interact. energy: 0.420 local terms energy: -161.053837 where: bonds (distance) C4'-P energy: -58.024 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: 4.545 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: 340 Temperature: 1.350000 Total energy: -240.359264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.359264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.359264 (E_RNA) where: Base-Base interactions energy: -77.872 where: short stacking energy: -63.533 Base-Backbone interact. energy: -0.027 local terms energy: -162.460533 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: 9.884 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: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1003.189611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.189611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.189611 (E_RNA) where: Base-Base interactions energy: -684.335 where: short stacking energy: -289.511 Base-Backbone interact. energy: -2.506 local terms energy: -316.348773 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -65.440 flat angles C4'-P-C4' energy: -65.931 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -88.913 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: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -932.594097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.594097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.594097 (E_RNA) where: Base-Base interactions energy: -628.661 where: short stacking energy: -283.374 Base-Backbone interact. energy: -0.488 local terms energy: -303.444658 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -65.332 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -87.330 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: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -902.142710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.142710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.142710 (E_RNA) where: Base-Base interactions energy: -605.436 where: short stacking energy: -277.021 Base-Backbone interact. energy: -0.268 local terms energy: -296.438214 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -59.286 flat angles C4'-P-C4' energy: -59.565 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -88.187 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: 341 Temperature: 1.050000 Total energy: -817.759113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.759113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.759113 (E_RNA) where: Base-Base interactions energy: -530.745 where: short stacking energy: -226.594 Base-Backbone interact. energy: -1.101 local terms energy: -285.913361 where: bonds (distance) C4'-P energy: -53.799 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -63.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -762.798695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.798695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.798695 (E_RNA) where: Base-Base interactions energy: -497.354 where: short stacking energy: -235.245 Base-Backbone interact. energy: -0.736 local terms energy: -264.709487 where: bonds (distance) C4'-P energy: -57.944 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -60.509 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -57.799 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: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -663.067018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.067018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.067018 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -198.631 Base-Backbone interact. energy: 1.387 local terms energy: -239.065478 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -44.286 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: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -621.036237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.036237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.036237 (E_RNA) where: Base-Base interactions energy: -365.383 where: short stacking energy: -173.385 Base-Backbone interact. energy: 0.361 local terms energy: -256.013829 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -48.839 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: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -404.493474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.493474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.493474 (E_RNA) where: Base-Base interactions energy: -226.222 where: short stacking energy: -141.630 Base-Backbone interact. energy: -1.236 local terms energy: -177.035711 where: bonds (distance) C4'-P energy: -57.259 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -12.666 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: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -308.893338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.893338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.893338 (E_RNA) where: Base-Base interactions energy: -145.614 where: short stacking energy: -99.803 Base-Backbone interact. energy: 2.075 local terms energy: -165.354414 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -8.350 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: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -252.048883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.048883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.048883 (E_RNA) where: Base-Base interactions energy: -86.984 where: short stacking energy: -63.123 Base-Backbone interact. energy: -3.183 local terms energy: -161.882203 where: bonds (distance) C4'-P energy: -54.405 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: 8.630 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: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -986.526769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.526769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.526769 (E_RNA) where: Base-Base interactions energy: -660.835 where: short stacking energy: -288.603 Base-Backbone interact. energy: -1.876 local terms energy: -323.815986 where: bonds (distance) C4'-P energy: -61.532 bonds (distance) P-C4' energy: -60.839 flat angles C4'-P-C4' energy: -71.657 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -86.847 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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -925.603726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.603726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.603726 (E_RNA) where: Base-Base interactions energy: -596.061 where: short stacking energy: -297.641 Base-Backbone interact. energy: -1.131 local terms energy: -328.411857 where: bonds (distance) C4'-P energy: -60.733 bonds (distance) P-C4' energy: -63.430 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -52.425 tors. eta vs tors. theta energy: -88.169 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: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -892.895950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.895950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.895950 (E_RNA) where: Base-Base interactions energy: -600.568 where: short stacking energy: -272.304 Base-Backbone interact. energy: -1.002 local terms energy: -291.326016 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -78.189 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: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -804.397994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.397994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.397994 (E_RNA) where: Base-Base interactions energy: -538.170 where: short stacking energy: -239.180 Base-Backbone interact. energy: -1.760 local terms energy: -264.467724 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -61.745 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -71.521 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: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -780.585462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.585462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.585462 (E_RNA) where: Base-Base interactions energy: -510.451 where: short stacking energy: -223.650 Base-Backbone interact. energy: 1.942 local terms energy: -272.076489 where: bonds (distance) C4'-P energy: -58.873 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -60.760 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -61.390 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: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -662.586723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.586723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.586723 (E_RNA) where: Base-Base interactions energy: -413.910 where: short stacking energy: -204.140 Base-Backbone interact. energy: -0.668 local terms energy: -248.008213 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -55.193 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: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -608.015690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.015690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.015690 (E_RNA) where: Base-Base interactions energy: -374.180 where: short stacking energy: -182.595 Base-Backbone interact. energy: -1.254 local terms energy: -232.581957 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -42.163 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: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -432.215721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.215721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.215721 (E_RNA) where: Base-Base interactions energy: -237.106 where: short stacking energy: -121.828 Base-Backbone interact. energy: -0.995 local terms energy: -194.114922 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -12.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -339.232225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.232225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.232225 (E_RNA) where: Base-Base interactions energy: -152.866 where: short stacking energy: -77.963 Base-Backbone interact. energy: -1.178 local terms energy: -185.188055 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -59.647 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -222.601727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.601727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.601727 (E_RNA) where: Base-Base interactions energy: -64.764 where: short stacking energy: -61.588 Base-Backbone interact. energy: 0.529 local terms energy: -158.366316 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: 11.107 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: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -993.834804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.834804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.834804 (E_RNA) where: Base-Base interactions energy: -664.878 where: short stacking energy: -287.129 Base-Backbone interact. energy: -2.029 local terms energy: -326.928133 where: bonds (distance) C4'-P energy: -61.658 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -69.530 flat angles P-C4'-P energy: -52.668 tors. eta vs tors. theta energy: -90.858 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: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -941.885752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.885752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.885752 (E_RNA) where: Base-Base interactions energy: -629.961 where: short stacking energy: -290.367 Base-Backbone interact. energy: -0.354 local terms energy: -311.571019 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -57.099 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -47.317 tors. eta vs tors. theta energy: -90.783 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: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -893.240918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.240918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.240918 (E_RNA) where: Base-Base interactions energy: -606.233 where: short stacking energy: -273.579 Base-Backbone interact. energy: -1.770 local terms energy: -285.237189 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -47.856 tors. eta vs tors. theta energy: -77.651 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: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -808.234386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.234386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.234386 (E_RNA) where: Base-Base interactions energy: -556.698 where: short stacking energy: -249.800 Base-Backbone interact. energy: -0.555 local terms energy: -250.982193 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -63.150 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: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -778.205742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.205742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.205742 (E_RNA) where: Base-Base interactions energy: -513.952 where: short stacking energy: -225.385 Base-Backbone interact. energy: 0.477 local terms energy: -264.730888 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -62.808 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -62.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -656.195954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.195954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.195954 (E_RNA) where: Base-Base interactions energy: -423.579 where: short stacking energy: -182.994 Base-Backbone interact. energy: -0.971 local terms energy: -231.646106 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -53.030 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: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -566.200884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.200884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.200884 (E_RNA) where: Base-Base interactions energy: -346.329 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.626 local terms energy: -219.245737 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -38.622 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: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -452.897550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.897550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.897550 (E_RNA) where: Base-Base interactions energy: -244.811 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.238 local terms energy: -207.848629 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -61.451 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -326.947656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.947656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.947656 (E_RNA) where: Base-Base interactions energy: -165.232 where: short stacking energy: -80.014 Base-Backbone interact. energy: 4.558 local terms energy: -166.274280 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -58.811 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -4.370 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: 343 Temperature: 1.350000 Total energy: -241.634403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.634403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.634403 (E_RNA) where: Base-Base interactions energy: -94.385 where: short stacking energy: -86.188 Base-Backbone interact. energy: 1.019 local terms energy: -148.268576 where: bonds (distance) C4'-P energy: -54.247 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: 4.686 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1010.565020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.565020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.565020 (E_RNA) where: Base-Base interactions energy: -668.475 where: short stacking energy: -283.239 Base-Backbone interact. energy: 0.648 local terms energy: -342.738058 where: bonds (distance) C4'-P energy: -65.655 bonds (distance) P-C4' energy: -65.763 flat angles C4'-P-C4' energy: -66.474 flat angles P-C4'-P energy: -47.630 tors. eta vs tors. theta energy: -97.215 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: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -953.581525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.581525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.581525 (E_RNA) where: Base-Base interactions energy: -632.228 where: short stacking energy: -294.252 Base-Backbone interact. energy: -0.994 local terms energy: -320.359601 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -66.384 flat angles P-C4'-P energy: -45.288 tors. eta vs tors. theta energy: -95.555 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: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -884.821922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.821922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.821922 (E_RNA) where: Base-Base interactions energy: -596.306 where: short stacking energy: -274.871 Base-Backbone interact. energy: 0.398 local terms energy: -288.914026 where: bonds (distance) C4'-P energy: -52.594 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -67.986 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -73.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -808.285722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.285722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.285722 (E_RNA) where: Base-Base interactions energy: -551.803 where: short stacking energy: -225.577 Base-Backbone interact. energy: -1.909 local terms energy: -254.573623 where: bonds (distance) C4'-P energy: -60.127 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -56.021 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -55.232 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: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -789.336294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.336294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.336294 (E_RNA) where: Base-Base interactions energy: -523.297 where: short stacking energy: -236.255 Base-Backbone interact. energy: -0.663 local terms energy: -265.376244 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -67.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -653.758515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.758515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.758515 (E_RNA) where: Base-Base interactions energy: -415.777 where: short stacking energy: -187.270 Base-Backbone interact. energy: 2.574 local terms energy: -240.554985 where: bonds (distance) C4'-P energy: -56.331 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -42.022 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: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -591.632154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.632154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.632154 (E_RNA) where: Base-Base interactions energy: -352.068 where: short stacking energy: -178.217 Base-Backbone interact. energy: -0.819 local terms energy: -238.745601 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -45.939 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: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -438.221663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.221663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.221663 (E_RNA) where: Base-Base interactions energy: -242.736 where: short stacking energy: -129.840 Base-Backbone interact. energy: -0.657 local terms energy: -194.828678 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -21.961 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: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -313.387277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.387277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.387277 (E_RNA) where: Base-Base interactions energy: -142.941 where: short stacking energy: -83.151 Base-Backbone interact. energy: 4.977 local terms energy: -175.423004 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: 7.684 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: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -274.488065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.488065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.488065 (E_RNA) where: Base-Base interactions energy: -112.336 where: short stacking energy: -78.927 Base-Backbone interact. energy: -1.075 local terms energy: -161.078018 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -18.052 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: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -987.191235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.191235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.191235 (E_RNA) where: Base-Base interactions energy: -664.350 where: short stacking energy: -294.949 Base-Backbone interact. energy: -3.067 local terms energy: -319.773791 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -66.013 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -97.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -951.059637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.059637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.059637 (E_RNA) where: Base-Base interactions energy: -639.643 where: short stacking energy: -286.679 Base-Backbone interact. energy: -1.378 local terms energy: -310.038084 where: bonds (distance) C4'-P energy: -63.227 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -63.675 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -91.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -912.807849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.807849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.807849 (E_RNA) where: Base-Base interactions energy: -606.332 where: short stacking energy: -267.390 Base-Backbone interact. energy: -0.642 local terms energy: -305.833848 where: bonds (distance) C4'-P energy: -55.335 bonds (distance) P-C4' energy: -61.860 flat angles C4'-P-C4' energy: -58.394 flat angles P-C4'-P energy: -48.576 tors. eta vs tors. theta energy: -81.669 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: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -801.165032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.165032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.165032 (E_RNA) where: Base-Base interactions energy: -525.025 where: short stacking energy: -241.797 Base-Backbone interact. energy: 2.503 local terms energy: -278.642269 where: bonds (distance) C4'-P energy: -55.612 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -65.285 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -62.687 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: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -805.714590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.714590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.714590 (E_RNA) where: Base-Base interactions energy: -536.657 where: short stacking energy: -231.162 Base-Backbone interact. energy: 1.559 local terms energy: -270.616309 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -61.108 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -65.251 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: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -681.856404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.856404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.856404 (E_RNA) where: Base-Base interactions energy: -434.973 where: short stacking energy: -210.953 Base-Backbone interact. energy: -0.458 local terms energy: -246.425425 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -60.044 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: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -597.091755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.091755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.091755 (E_RNA) where: Base-Base interactions energy: -355.989 where: short stacking energy: -176.407 Base-Backbone interact. energy: -1.474 local terms energy: -239.628607 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -62.133 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -41.403 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: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -443.188107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.188107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.188107 (E_RNA) where: Base-Base interactions energy: -256.075 where: short stacking energy: -150.810 Base-Backbone interact. energy: -0.215 local terms energy: -186.897743 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -21.002 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: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -321.765768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.765768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.765768 (E_RNA) where: Base-Base interactions energy: -144.492 where: short stacking energy: -85.227 Base-Backbone interact. energy: 1.733 local terms energy: -179.007361 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -57.296 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -25.991 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: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -250.318241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.318241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.318241 (E_RNA) where: Base-Base interactions energy: -99.713 where: short stacking energy: -92.784 Base-Backbone interact. energy: -2.662 local terms energy: -147.943555 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: 2.025 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: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -995.277171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.277171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.277171 (E_RNA) where: Base-Base interactions energy: -671.322 where: short stacking energy: -290.282 Base-Backbone interact. energy: -1.156 local terms energy: -322.798430 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -64.383 flat angles P-C4'-P energy: -50.724 tors. eta vs tors. theta energy: -92.593 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: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -955.615866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.615866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.615866 (E_RNA) where: Base-Base interactions energy: -630.564 where: short stacking energy: -303.137 Base-Backbone interact. energy: -0.514 local terms energy: -324.537743 where: bonds (distance) C4'-P energy: -54.031 bonds (distance) P-C4' energy: -58.470 flat angles C4'-P-C4' energy: -70.539 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -97.722 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: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -893.867082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.867082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.867082 (E_RNA) where: Base-Base interactions energy: -598.051 where: short stacking energy: -264.571 Base-Backbone interact. energy: -2.383 local terms energy: -293.432949 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -65.306 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -76.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -809.722954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.722954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.722954 (E_RNA) where: Base-Base interactions energy: -541.465 where: short stacking energy: -253.203 Base-Backbone interact. energy: -1.854 local terms energy: -266.404269 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -60.994 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -74.817 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: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -772.721161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.721161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.721161 (E_RNA) where: Base-Base interactions energy: -488.439 where: short stacking energy: -221.167 Base-Backbone interact. energy: -0.924 local terms energy: -283.357904 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -61.206 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -47.528 tors. eta vs tors. theta energy: -62.257 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: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -641.272576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.272576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.272576 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -191.315 Base-Backbone interact. energy: -1.114 local terms energy: -243.113618 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -56.966 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: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -577.913460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.913460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.913460 (E_RNA) where: Base-Base interactions energy: -351.827 where: short stacking energy: -186.323 Base-Backbone interact. energy: 1.492 local terms energy: -227.578691 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -446.812420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.812420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.812420 (E_RNA) where: Base-Base interactions energy: -254.852 where: short stacking energy: -138.889 Base-Backbone interact. energy: 1.348 local terms energy: -193.308454 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -22.453 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: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -284.305346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.305346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.305346 (E_RNA) where: Base-Base interactions energy: -121.983 where: short stacking energy: -79.444 Base-Backbone interact. energy: 2.396 local terms energy: -164.718481 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -3.264 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -233.214194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.214194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.214194 (E_RNA) where: Base-Base interactions energy: -75.321 where: short stacking energy: -65.047 Base-Backbone interact. energy: 1.652 local terms energy: -159.545204 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: 14.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -993.261782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.261782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.261782 (E_RNA) where: Base-Base interactions energy: -662.393 where: short stacking energy: -275.858 Base-Backbone interact. energy: -1.594 local terms energy: -329.274749 where: bonds (distance) C4'-P energy: -60.085 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -71.916 flat angles P-C4'-P energy: -49.915 tors. eta vs tors. theta energy: -88.114 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: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -940.708696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.708696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.708696 (E_RNA) where: Base-Base interactions energy: -633.670 where: short stacking energy: -298.152 Base-Backbone interact. energy: -0.293 local terms energy: -306.745588 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -59.382 flat angles C4'-P-C4' energy: -67.797 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -89.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -909.781955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.781955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.781955 (E_RNA) where: Base-Base interactions energy: -616.915 where: short stacking energy: -272.944 Base-Backbone interact. energy: 0.835 local terms energy: -293.702061 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -64.861 flat angles C4'-P-C4' energy: -66.625 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -77.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -809.132035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.132035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.132035 (E_RNA) where: Base-Base interactions energy: -541.102 where: short stacking energy: -230.701 Base-Backbone interact. energy: -0.576 local terms energy: -267.454188 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -63.502 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -64.941 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: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -790.930486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.930486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.930486 (E_RNA) where: Base-Base interactions energy: -527.809 where: short stacking energy: -231.387 Base-Backbone interact. energy: 0.336 local terms energy: -263.457142 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -55.117 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -59.875 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: 347 Temperature: 1.150000 Total energy: -674.700821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.700821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.700821 (E_RNA) where: Base-Base interactions energy: -428.979 where: short stacking energy: -194.052 Base-Backbone interact. energy: -0.535 local terms energy: -245.187234 where: bonds (distance) C4'-P energy: -56.415 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -50.400 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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -564.573177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.573177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.573177 (E_RNA) where: Base-Base interactions energy: -335.577 where: short stacking energy: -161.818 Base-Backbone interact. energy: 3.061 local terms energy: -232.057112 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -42.268 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: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -468.957733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.957733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.957733 (E_RNA) where: Base-Base interactions energy: -268.231 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.073 local terms energy: -200.654152 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -28.464 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: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -281.278913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.278913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.278913 (E_RNA) where: Base-Base interactions energy: -105.732 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.997 local terms energy: -174.550286 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -252.567881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.567881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.567881 (E_RNA) where: Base-Base interactions energy: -99.765 where: short stacking energy: -53.793 Base-Backbone interact. energy: -0.052 local terms energy: -152.751152 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: 10.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1004.900033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.900033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.900033 (E_RNA) where: Base-Base interactions energy: -683.031 where: short stacking energy: -286.981 Base-Backbone interact. energy: 0.557 local terms energy: -322.425548 where: bonds (distance) C4'-P energy: -63.347 bonds (distance) P-C4' energy: -60.158 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -50.017 tors. eta vs tors. theta energy: -88.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -959.779955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.779955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.779955 (E_RNA) where: Base-Base interactions energy: -649.711 where: short stacking energy: -303.610 Base-Backbone interact. energy: -1.076 local terms energy: -308.992944 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -62.538 flat angles C4'-P-C4' energy: -64.283 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -92.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -887.496333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.496333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.496333 (E_RNA) where: Base-Base interactions energy: -587.733 where: short stacking energy: -262.457 Base-Backbone interact. energy: -1.756 local terms energy: -298.007183 where: bonds (distance) C4'-P energy: -62.283 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -66.554 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -77.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -820.327774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.327774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.327774 (E_RNA) where: Base-Base interactions energy: -546.193 where: short stacking energy: -233.420 Base-Backbone interact. energy: -1.020 local terms energy: -273.115089 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -62.627 flat angles C4'-P-C4' energy: -61.001 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -63.222 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: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -781.823296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.823296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.823296 (E_RNA) where: Base-Base interactions energy: -517.013 where: short stacking energy: -219.446 Base-Backbone interact. energy: -1.085 local terms energy: -263.725377 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -69.489 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: 348 Temperature: 1.150000 Total energy: -659.388364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.388364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.388364 (E_RNA) where: Base-Base interactions energy: -412.856 where: short stacking energy: -209.518 Base-Backbone interact. energy: -2.043 local terms energy: -244.489396 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -582.498110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.498110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.498110 (E_RNA) where: Base-Base interactions energy: -369.549 where: short stacking energy: -185.948 Base-Backbone interact. energy: -0.945 local terms energy: -212.003310 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -478.362939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.362939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.362939 (E_RNA) where: Base-Base interactions energy: -291.451 where: short stacking energy: -137.209 Base-Backbone interact. energy: 2.977 local terms energy: -189.889257 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -57.561 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -4.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -257.018654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.018654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.018654 (E_RNA) where: Base-Base interactions energy: -103.141 where: short stacking energy: -70.472 Base-Backbone interact. energy: -1.572 local terms energy: -152.305970 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: 3.284 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: 348 Temperature: 1.350000 Total energy: -255.562646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.562646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.562646 (E_RNA) where: Base-Base interactions energy: -90.300 where: short stacking energy: -78.010 Base-Backbone interact. energy: 0.841 local terms energy: -166.103434 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: 1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -994.788612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.788612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.788612 (E_RNA) where: Base-Base interactions energy: -673.932 where: short stacking energy: -270.360 Base-Backbone interact. energy: -1.426 local terms energy: -319.430653 where: bonds (distance) C4'-P energy: -61.865 bonds (distance) P-C4' energy: -57.263 flat angles C4'-P-C4' energy: -69.777 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -87.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -944.984520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.984520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.984520 (E_RNA) where: Base-Base interactions energy: -627.457 where: short stacking energy: -288.734 Base-Backbone interact. energy: -0.257 local terms energy: -317.271150 where: bonds (distance) C4'-P energy: -57.550 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -68.475 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -89.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -862.738615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.738615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.738615 (E_RNA) where: Base-Base interactions energy: -563.792 where: short stacking energy: -261.608 Base-Backbone interact. energy: -0.544 local terms energy: -298.402673 where: bonds (distance) C4'-P energy: -54.867 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -82.621 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: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -830.110353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.110353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.110353 (E_RNA) where: Base-Base interactions energy: -547.024 where: short stacking energy: -260.881 Base-Backbone interact. energy: -0.758 local terms energy: -282.328284 where: bonds (distance) C4'-P energy: -58.967 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -82.442 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: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -791.374329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.374329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.374329 (E_RNA) where: Base-Base interactions energy: -540.052 where: short stacking energy: -223.740 Base-Backbone interact. energy: -1.388 local terms energy: -249.935184 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -59.937 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -57.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -634.101146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.101146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.101146 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -194.172 Base-Backbone interact. energy: -0.819 local terms energy: -225.144855 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -50.230 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: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -593.802388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.802388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.802388 (E_RNA) where: Base-Base interactions energy: -363.455 where: short stacking energy: -182.881 Base-Backbone interact. energy: -0.574 local terms energy: -229.773723 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -58.491 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -38.753 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: 349 Temperature: 1.250000 Total energy: -484.461109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.461109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.461109 (E_RNA) where: Base-Base interactions energy: -281.213 where: short stacking energy: -144.825 Base-Backbone interact. energy: 0.412 local terms energy: -203.660288 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -32.393 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: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -267.485491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.485491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.485491 (E_RNA) where: Base-Base interactions energy: -118.091 where: short stacking energy: -97.254 Base-Backbone interact. energy: 1.513 local terms energy: -150.908220 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -234.833802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.833802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.833802 (E_RNA) where: Base-Base interactions energy: -78.888 where: short stacking energy: -69.586 Base-Backbone interact. energy: -1.644 local terms energy: -154.301934 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: 14.610 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: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -992.941335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.941335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.941335 (E_RNA) where: Base-Base interactions energy: -677.379 where: short stacking energy: -283.752 Base-Backbone interact. energy: -2.149 local terms energy: -313.413767 where: bonds (distance) C4'-P energy: -61.894 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -92.620 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: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -938.729216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.729216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.729216 (E_RNA) where: Base-Base interactions energy: -632.584 where: short stacking energy: -287.910 Base-Backbone interact. energy: -0.428 local terms energy: -305.717870 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -66.685 flat angles C4'-P-C4' energy: -66.981 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -90.401 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: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -855.617291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.617291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.617291 (E_RNA) where: Base-Base interactions energy: -572.994 where: short stacking energy: -255.740 Base-Backbone interact. energy: -0.581 local terms energy: -282.042084 where: bonds (distance) C4'-P energy: -55.675 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -65.966 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -69.173 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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -809.738953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.738953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.738953 (E_RNA) where: Base-Base interactions energy: -523.703 where: short stacking energy: -236.422 Base-Backbone interact. energy: -0.349 local terms energy: -285.686838 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -61.903 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -68.788 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: 350 Temperature: 1.100000 Total energy: -782.066996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.066996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.066996 (E_RNA) where: Base-Base interactions energy: -508.970 where: short stacking energy: -232.636 Base-Backbone interact. energy: -0.670 local terms energy: -272.426409 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -64.235 flat angles C4'-P-C4' energy: -63.786 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -63.038 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: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -650.726250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.726250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.726250 (E_RNA) where: Base-Base interactions energy: -416.356 where: short stacking energy: -194.875 Base-Backbone interact. energy: -1.312 local terms energy: -233.057910 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -58.598 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: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -562.042769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.042769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.042769 (E_RNA) where: Base-Base interactions energy: -326.927 where: short stacking energy: -171.535 Base-Backbone interact. energy: 4.852 local terms energy: -239.967951 where: bonds (distance) C4'-P energy: -55.931 bonds (distance) P-C4' energy: -61.618 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -35.939 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: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -501.686985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.686985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.686985 (E_RNA) where: Base-Base interactions energy: -295.237 where: short stacking energy: -152.830 Base-Backbone interact. energy: 0.250 local terms energy: -206.699866 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -259.667918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.667918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.667918 (E_RNA) where: Base-Base interactions energy: -87.281 where: short stacking energy: -84.423 Base-Backbone interact. energy: -0.441 local terms energy: -171.946345 where: bonds (distance) C4'-P energy: -57.029 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -2.576 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: 350 Temperature: 1.350000 Total energy: -266.521232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.521232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.521232 (E_RNA) where: Base-Base interactions energy: -91.374 where: short stacking energy: -74.837 Base-Backbone interact. energy: -0.881 local terms energy: -174.266329 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -1.832 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: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -984.533530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.533530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.533530 (E_RNA) where: Base-Base interactions energy: -680.281 where: short stacking energy: -286.701 Base-Backbone interact. energy: -0.698 local terms energy: -303.554857 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -65.426 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -84.820 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: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -928.968159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.968159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.968159 (E_RNA) where: Base-Base interactions energy: -619.988 where: short stacking energy: -278.142 Base-Backbone interact. energy: -1.796 local terms energy: -307.184280 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -87.876 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: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -854.903845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.903845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.903845 (E_RNA) where: Base-Base interactions energy: -566.443 where: short stacking energy: -249.054 Base-Backbone interact. energy: -0.493 local terms energy: -287.967973 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -60.682 flat angles P-C4'-P energy: -45.630 tors. eta vs tors. theta energy: -68.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -824.129882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.129882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.129882 (E_RNA) where: Base-Base interactions energy: -544.391 where: short stacking energy: -257.627 Base-Backbone interact. energy: 2.477 local terms energy: -282.216408 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -59.634 flat angles C4'-P-C4' energy: -69.541 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -73.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -745.855593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.855593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.855593 (E_RNA) where: Base-Base interactions energy: -488.113 where: short stacking energy: -214.701 Base-Backbone interact. energy: -0.754 local terms energy: -256.988608 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -608.186423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.186423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.186423 (E_RNA) where: Base-Base interactions energy: -354.151 where: short stacking energy: -177.577 Base-Backbone interact. energy: -0.386 local terms energy: -253.649963 where: bonds (distance) C4'-P energy: -54.117 bonds (distance) P-C4' energy: -62.662 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -46.406 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: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -599.647328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.647328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.647328 (E_RNA) where: Base-Base interactions energy: -371.140 where: short stacking energy: -171.108 Base-Backbone interact. energy: -1.353 local terms energy: -227.154405 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -38.600 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: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -431.026491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.026491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.026491 (E_RNA) where: Base-Base interactions energy: -247.912 where: short stacking energy: -129.191 Base-Backbone interact. energy: 0.521 local terms energy: -183.636098 where: bonds (distance) C4'-P energy: -61.260 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -258.145120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.145120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.145120 (E_RNA) where: Base-Base interactions energy: -71.108 where: short stacking energy: -59.012 Base-Backbone interact. energy: -1.222 local terms energy: -185.814978 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -44.015 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -278.644944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.644944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.644944 (E_RNA) where: Base-Base interactions energy: -131.254 where: short stacking energy: -75.550 Base-Backbone interact. energy: -1.698 local terms energy: -145.691991 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: 7.384 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: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -982.321801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.321801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.321801 (E_RNA) where: Base-Base interactions energy: -658.319 where: short stacking energy: -287.221 Base-Backbone interact. energy: -2.036 local terms energy: -321.966778 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -67.264 flat angles C4'-P-C4' energy: -65.586 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -92.460 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: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -928.501584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.501584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.501584 (E_RNA) where: Base-Base interactions energy: -614.791 where: short stacking energy: -290.110 Base-Backbone interact. energy: -1.512 local terms energy: -312.198837 where: bonds (distance) C4'-P energy: -61.486 bonds (distance) P-C4' energy: -59.412 flat angles C4'-P-C4' energy: -65.915 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -87.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -857.327357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.327357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.327357 (E_RNA) where: Base-Base interactions energy: -554.600 where: short stacking energy: -254.611 Base-Backbone interact. energy: -1.395 local terms energy: -301.332679 where: bonds (distance) C4'-P energy: -56.404 bonds (distance) P-C4' energy: -57.715 flat angles C4'-P-C4' energy: -63.815 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -79.874 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -836.152180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.152180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.152180 (E_RNA) where: Base-Base interactions energy: -544.973 where: short stacking energy: -238.261 Base-Backbone interact. energy: -0.530 local terms energy: -290.649314 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -74.969 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: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -746.926699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.926699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.926699 (E_RNA) where: Base-Base interactions energy: -493.283 where: short stacking energy: -216.179 Base-Backbone interact. energy: -1.457 local terms energy: -252.186466 where: bonds (distance) C4'-P energy: -53.561 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -56.609 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: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -612.181368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.181368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.181368 (E_RNA) where: Base-Base interactions energy: -353.355 where: short stacking energy: -187.906 Base-Backbone interact. energy: -0.789 local terms energy: -258.037724 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -49.064 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: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -561.324430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.324430 (E_RNA) where: Base-Base interactions energy: -345.254 where: short stacking energy: -148.924 Base-Backbone interact. energy: -2.078 local terms energy: -213.992732 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -421.100388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.100388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.100388 (E_RNA) where: Base-Base interactions energy: -215.774 where: short stacking energy: -106.244 Base-Backbone interact. energy: -1.918 local terms energy: -203.408104 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -296.071974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.071974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.071974 (E_RNA) where: Base-Base interactions energy: -139.010 where: short stacking energy: -80.991 Base-Backbone interact. energy: 0.711 local terms energy: -157.773258 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: 6.629 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -243.748070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.748070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.748070 (E_RNA) where: Base-Base interactions energy: -75.944 where: short stacking energy: -54.627 Base-Backbone interact. energy: -1.431 local terms energy: -166.373002 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: 11.799 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: 353 Temperature: 0.900000 Total energy: -977.739401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.739401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.739401 (E_RNA) where: Base-Base interactions energy: -682.266 where: short stacking energy: -279.270 Base-Backbone interact. energy: -1.773 local terms energy: -293.700729 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -44.013 tors. eta vs tors. theta energy: -80.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -937.887006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.887006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.887006 (E_RNA) where: Base-Base interactions energy: -616.625 where: short stacking energy: -261.756 Base-Backbone interact. energy: -0.886 local terms energy: -320.376410 where: bonds (distance) C4'-P energy: -61.572 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -66.232 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -87.108 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: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -840.284682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.284682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.284682 (E_RNA) where: Base-Base interactions energy: -545.252 where: short stacking energy: -262.033 Base-Backbone interact. energy: -1.897 local terms energy: -293.136297 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -71.123 flat angles P-C4'-P energy: -43.429 tors. eta vs tors. theta energy: -74.385 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: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -832.867507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.867507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.867507 (E_RNA) where: Base-Base interactions energy: -558.213 where: short stacking energy: -245.106 Base-Backbone interact. energy: -0.834 local terms energy: -273.820155 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -62.334 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -73.955 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: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -745.382413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.382413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.382413 (E_RNA) where: Base-Base interactions energy: -490.164 where: short stacking energy: -214.220 Base-Backbone interact. energy: -1.655 local terms energy: -253.563412 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -61.633 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -637.322840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.322840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.322840 (E_RNA) where: Base-Base interactions energy: -405.980 where: short stacking energy: -199.230 Base-Backbone interact. energy: 1.109 local terms energy: -232.452067 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -47.519 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: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -588.723610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.723610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.723610 (E_RNA) where: Base-Base interactions energy: -364.254 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.494 local terms energy: -223.975289 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -43.031 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: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -442.872725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.872725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.872725 (E_RNA) where: Base-Base interactions energy: -248.010 where: short stacking energy: -131.267 Base-Backbone interact. energy: -0.407 local terms energy: -194.455770 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -25.734 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: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -243.036360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.036360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.036360 (E_RNA) where: Base-Base interactions energy: -92.690 where: short stacking energy: -65.621 Base-Backbone interact. energy: 3.285 local terms energy: -153.631883 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: 14.651 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: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -231.090433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.090433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.090433 (E_RNA) where: Base-Base interactions energy: -85.017 where: short stacking energy: -66.447 Base-Backbone interact. energy: -0.371 local terms energy: -145.702582 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: 4.318 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: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -981.738177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.738177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.738177 (E_RNA) where: Base-Base interactions energy: -688.299 where: short stacking energy: -287.095 Base-Backbone interact. energy: -2.226 local terms energy: -291.212574 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -59.910 flat angles C4'-P-C4' energy: -60.712 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -83.565 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: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -935.643706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.643706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.643706 (E_RNA) where: Base-Base interactions energy: -625.260 where: short stacking energy: -283.424 Base-Backbone interact. energy: -0.849 local terms energy: -309.534282 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -69.952 flat angles P-C4'-P energy: -47.785 tors. eta vs tors. theta energy: -83.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -840.815058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.815058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.815058 (E_RNA) where: Base-Base interactions energy: -556.985 where: short stacking energy: -253.637 Base-Backbone interact. energy: -1.903 local terms energy: -281.927668 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -72.108 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: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -840.688755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.688755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.688755 (E_RNA) where: Base-Base interactions energy: -557.765 where: short stacking energy: -265.817 Base-Backbone interact. energy: -0.431 local terms energy: -282.492152 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -76.217 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: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -737.218115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.218115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.218115 (E_RNA) where: Base-Base interactions energy: -480.938 where: short stacking energy: -218.080 Base-Backbone interact. energy: -2.189 local terms energy: -254.090731 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -66.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -633.103140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.103140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.103140 (E_RNA) where: Base-Base interactions energy: -394.776 where: short stacking energy: -202.442 Base-Backbone interact. energy: 2.787 local terms energy: -241.113772 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -46.308 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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -538.975191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.975191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.975191 (E_RNA) where: Base-Base interactions energy: -313.661 where: short stacking energy: -149.786 Base-Backbone interact. energy: 1.349 local terms energy: -226.662870 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -33.338 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: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -455.075409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.075409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.075409 (E_RNA) where: Base-Base interactions energy: -247.551 where: short stacking energy: -135.268 Base-Backbone interact. energy: 0.652 local terms energy: -208.176785 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -248.851986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.851986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.851986 (E_RNA) where: Base-Base interactions energy: -92.533 where: short stacking energy: -68.380 Base-Backbone interact. energy: -1.147 local terms energy: -155.172512 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: 0.013 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: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -242.623508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.623508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.623508 (E_RNA) where: Base-Base interactions energy: -89.686 where: short stacking energy: -69.600 Base-Backbone interact. energy: -0.312 local terms energy: -152.625302 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -55.873 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: 12.871 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: 355 Temperature: 0.900000 Total energy: -984.972311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.972311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.972311 (E_RNA) where: Base-Base interactions energy: -683.400 where: short stacking energy: -287.767 Base-Backbone interact. energy: -1.865 local terms energy: -299.707341 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -68.677 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -79.418 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: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -938.819184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.819184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.819184 (E_RNA) where: Base-Base interactions energy: -619.895 where: short stacking energy: -291.339 Base-Backbone interact. energy: 0.945 local terms energy: -319.868785 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -49.736 tors. eta vs tors. theta energy: -91.602 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: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -856.427160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.427160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.427160 (E_RNA) where: Base-Base interactions energy: -567.169 where: short stacking energy: -277.230 Base-Backbone interact. energy: -0.178 local terms energy: -289.079841 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -64.880 flat angles P-C4'-P energy: -42.468 tors. eta vs tors. theta energy: -82.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -845.658812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.658812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.658812 (E_RNA) where: Base-Base interactions energy: -565.772 where: short stacking energy: -264.996 Base-Backbone interact. energy: -1.557 local terms energy: -278.329309 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -59.385 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -78.087 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: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -745.517291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.517291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.517291 (E_RNA) where: Base-Base interactions energy: -480.791 where: short stacking energy: -210.674 Base-Backbone interact. energy: -0.975 local terms energy: -263.751405 where: bonds (distance) C4'-P energy: -54.646 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -43.479 tors. eta vs tors. theta energy: -53.176 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: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -598.047246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.047246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.047246 (E_RNA) where: Base-Base interactions energy: -352.413 where: short stacking energy: -178.482 Base-Backbone interact. energy: -1.420 local terms energy: -244.214163 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -57.020 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -46.778 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: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -593.132779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.132779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.132779 (E_RNA) where: Base-Base interactions energy: -352.836 where: short stacking energy: -160.062 Base-Backbone interact. energy: 0.186 local terms energy: -240.483372 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -45.138 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -433.565456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.565456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.565456 (E_RNA) where: Base-Base interactions energy: -248.363 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.296 local terms energy: -184.906925 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -28.737 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: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -264.288014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.288014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.288014 (E_RNA) where: Base-Base interactions energy: -127.393 where: short stacking energy: -102.295 Base-Backbone interact. energy: 1.791 local terms energy: -138.685959 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -0.243 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: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -231.825071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.825071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.825071 (E_RNA) where: Base-Base interactions energy: -76.933 where: short stacking energy: -66.175 Base-Backbone interact. energy: -1.460 local terms energy: -153.431862 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: 5.603 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: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -979.799809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.799809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.799809 (E_RNA) where: Base-Base interactions energy: -669.008 where: short stacking energy: -282.147 Base-Backbone interact. energy: -1.513 local terms energy: -309.278976 where: bonds (distance) C4'-P energy: -63.495 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -64.525 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -83.960 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: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -932.091184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.091184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.091184 (E_RNA) where: Base-Base interactions energy: -619.759 where: short stacking energy: -280.644 Base-Backbone interact. energy: 0.488 local terms energy: -312.820046 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -68.623 flat angles P-C4'-P energy: -49.388 tors. eta vs tors. theta energy: -86.558 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: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -867.884685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.884685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.884685 (E_RNA) where: Base-Base interactions energy: -571.947 where: short stacking energy: -272.562 Base-Backbone interact. energy: -0.727 local terms energy: -295.210640 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -62.041 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -79.199 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: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -826.507103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.507103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.507103 (E_RNA) where: Base-Base interactions energy: -546.776 where: short stacking energy: -253.173 Base-Backbone interact. energy: -0.264 local terms energy: -279.467301 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -69.788 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: 356 Temperature: 1.100000 Total energy: -753.929660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.929660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.929660 (E_RNA) where: Base-Base interactions energy: -507.008 where: short stacking energy: -193.902 Base-Backbone interact. energy: -0.554 local terms energy: -246.368497 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -52.828 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: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -596.770679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.770679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.770679 (E_RNA) where: Base-Base interactions energy: -355.184 where: short stacking energy: -174.455 Base-Backbone interact. energy: 0.137 local terms energy: -241.722940 where: bonds (distance) C4'-P energy: -58.659 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -594.029907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.029907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.029907 (E_RNA) where: Base-Base interactions energy: -360.288 where: short stacking energy: -180.531 Base-Backbone interact. energy: -1.110 local terms energy: -232.631942 where: bonds (distance) C4'-P energy: -59.305 bonds (distance) P-C4' energy: -60.814 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -25.330 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: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -461.273983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.273983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.273983 (E_RNA) where: Base-Base interactions energy: -246.397 where: short stacking energy: -133.872 Base-Backbone interact. energy: 0.687 local terms energy: -215.563828 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -290.979147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.979147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.979147 (E_RNA) where: Base-Base interactions energy: -120.773 where: short stacking energy: -82.573 Base-Backbone interact. energy: -1.275 local terms energy: -168.931494 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -4.582 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: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -257.341887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.341887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.341887 (E_RNA) where: Base-Base interactions energy: -103.598 where: short stacking energy: -71.636 Base-Backbone interact. energy: 2.641 local terms energy: -156.384938 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: 12.461 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: 357 Temperature: 0.900000 Total energy: -980.775402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.775402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.775402 (E_RNA) where: Base-Base interactions energy: -652.138 where: short stacking energy: -279.926 Base-Backbone interact. energy: -2.318 local terms energy: -326.319722 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -68.164 flat angles C4'-P-C4' energy: -69.281 flat angles P-C4'-P energy: -45.750 tors. eta vs tors. theta energy: -85.171 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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -940.951865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.951865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.951865 (E_RNA) where: Base-Base interactions energy: -630.679 where: short stacking energy: -288.644 Base-Backbone interact. energy: -1.520 local terms energy: -308.753348 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -70.489 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -89.838 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: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -834.930064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.930064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.930064 (E_RNA) where: Base-Base interactions energy: -547.627 where: short stacking energy: -258.675 Base-Backbone interact. energy: -1.762 local terms energy: -285.541254 where: bonds (distance) C4'-P energy: -52.715 bonds (distance) P-C4' energy: -62.070 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -80.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -877.821813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.821813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.821813 (E_RNA) where: Base-Base interactions energy: -574.581 where: short stacking energy: -258.185 Base-Backbone interact. energy: 0.725 local terms energy: -303.965336 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -63.765 flat angles C4'-P-C4' energy: -63.807 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -79.135 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: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -735.939039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.939039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.939039 (E_RNA) where: Base-Base interactions energy: -488.680 where: short stacking energy: -222.548 Base-Backbone interact. energy: 0.042 local terms energy: -247.300871 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -54.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -611.423899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.423899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.423899 (E_RNA) where: Base-Base interactions energy: -374.440 where: short stacking energy: -176.065 Base-Backbone interact. energy: -1.722 local terms energy: -235.261236 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -570.465470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.465470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.465470 (E_RNA) where: Base-Base interactions energy: -351.036 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.376 local terms energy: -219.052937 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -453.443014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.443014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.443014 (E_RNA) where: Base-Base interactions energy: -242.926 where: short stacking energy: -116.869 Base-Backbone interact. energy: -0.248 local terms energy: -210.268295 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -16.485 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: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -275.471812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.471812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.471812 (E_RNA) where: Base-Base interactions energy: -93.955 where: short stacking energy: -64.035 Base-Backbone interact. energy: -1.190 local terms energy: -180.327619 where: bonds (distance) C4'-P energy: -61.464 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: 10.193 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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -237.620952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.620952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.620952 (E_RNA) where: Base-Base interactions energy: -85.624 where: short stacking energy: -71.110 Base-Backbone interact. energy: -0.520 local terms energy: -151.476139 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: 7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -988.425209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.425209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.425209 (E_RNA) where: Base-Base interactions energy: -679.672 where: short stacking energy: -289.189 Base-Backbone interact. energy: -2.729 local terms energy: -306.023870 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -64.756 flat angles P-C4'-P energy: -46.554 tors. eta vs tors. theta energy: -88.959 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -924.733892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.733892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.733892 (E_RNA) where: Base-Base interactions energy: -616.081 where: short stacking energy: -279.233 Base-Backbone interact. energy: 0.352 local terms energy: -309.005191 where: bonds (distance) C4'-P energy: -61.067 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -48.115 tors. eta vs tors. theta energy: -88.049 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: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -838.790155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.790155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.790155 (E_RNA) where: Base-Base interactions energy: -558.540 where: short stacking energy: -254.908 Base-Backbone interact. energy: 0.555 local terms energy: -280.804976 where: bonds (distance) C4'-P energy: -60.296 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -74.305 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: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -782.657356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.657356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.657356 (E_RNA) where: Base-Base interactions energy: -515.779 where: short stacking energy: -244.703 Base-Backbone interact. energy: -0.992 local terms energy: -265.886175 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -66.041 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: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -659.244413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.244413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.244413 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -199.161 Base-Backbone interact. energy: -0.932 local terms energy: -257.852520 where: bonds (distance) C4'-P energy: -56.212 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -54.906 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: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -759.069186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.069186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.069186 (E_RNA) where: Base-Base interactions energy: -510.925 where: short stacking energy: -228.430 Base-Backbone interact. energy: -1.824 local terms energy: -246.319382 where: bonds (distance) C4'-P energy: -54.668 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -57.572 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: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -582.370464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.370464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.370464 (E_RNA) where: Base-Base interactions energy: -358.179 where: short stacking energy: -162.790 Base-Backbone interact. energy: 0.815 local terms energy: -225.006675 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -47.689 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: 358 Temperature: 1.250000 Total energy: -477.124281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.124281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.124281 (E_RNA) where: Base-Base interactions energy: -265.689 where: short stacking energy: -140.953 Base-Backbone interact. energy: 0.321 local terms energy: -211.756496 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -32.990 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: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -271.208666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.208666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.208666 (E_RNA) where: Base-Base interactions energy: -102.587 where: short stacking energy: -78.051 Base-Backbone interact. energy: 1.212 local terms energy: -169.833170 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: 4.005 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: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -243.164931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.164931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.164931 (E_RNA) where: Base-Base interactions energy: -74.351 where: short stacking energy: -49.369 Base-Backbone interact. energy: -1.210 local terms energy: -167.603910 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: 16.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -976.405099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.405099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.405099 (E_RNA) where: Base-Base interactions energy: -671.907 where: short stacking energy: -288.710 Base-Backbone interact. energy: -2.901 local terms energy: -301.596738 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -65.900 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -84.460 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: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -934.219027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.219027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.219027 (E_RNA) where: Base-Base interactions energy: -613.064 where: short stacking energy: -281.473 Base-Backbone interact. energy: -0.144 local terms energy: -321.011683 where: bonds (distance) C4'-P energy: -61.974 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -71.669 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -92.159 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: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -865.433197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.433197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.433197 (E_RNA) where: Base-Base interactions energy: -570.472 where: short stacking energy: -266.894 Base-Backbone interact. energy: -1.926 local terms energy: -293.034597 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -61.471 flat angles C4'-P-C4' energy: -64.048 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -81.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -803.083745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.083745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.083745 (E_RNA) where: Base-Base interactions energy: -526.167 where: short stacking energy: -230.270 Base-Backbone interact. energy: 0.007 local terms energy: -276.924211 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -61.406 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -66.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -658.759374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.759374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.759374 (E_RNA) where: Base-Base interactions energy: -424.885 where: short stacking energy: -211.944 Base-Backbone interact. energy: 0.859 local terms energy: -234.732909 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -56.518 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -48.085 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: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -738.147548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.147548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.147548 (E_RNA) where: Base-Base interactions energy: -469.944 where: short stacking energy: -230.586 Base-Backbone interact. energy: -0.115 local terms energy: -268.088350 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -58.729 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -39.485 tors. eta vs tors. theta energy: -64.527 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: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -584.658797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.658797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.658797 (E_RNA) where: Base-Base interactions energy: -347.055 where: short stacking energy: -175.763 Base-Backbone interact. energy: -1.616 local terms energy: -235.988121 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -42.107 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: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -448.796589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.796589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.796589 (E_RNA) where: Base-Base interactions energy: -250.489 where: short stacking energy: -128.598 Base-Backbone interact. energy: 1.128 local terms energy: -199.434947 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -18.685 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: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -288.977768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.977768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.977768 (E_RNA) where: Base-Base interactions energy: -115.170 where: short stacking energy: -75.080 Base-Backbone interact. energy: -2.279 local terms energy: -171.528856 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -29.198 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: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -238.366732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.366732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.366732 (E_RNA) where: Base-Base interactions energy: -79.723 where: short stacking energy: -74.917 Base-Backbone interact. energy: 1.685 local terms energy: -160.328800 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -59.430 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: 7.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -970.335072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.335072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.335072 (E_RNA) where: Base-Base interactions energy: -658.947 where: short stacking energy: -273.557 Base-Backbone interact. energy: -0.043 local terms energy: -311.345082 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -87.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -933.519889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.519889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.519889 (E_RNA) where: Base-Base interactions energy: -622.127 where: short stacking energy: -292.924 Base-Backbone interact. energy: 0.389 local terms energy: -311.781330 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -61.533 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -91.918 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: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -853.732687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.732687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.732687 (E_RNA) where: Base-Base interactions energy: -571.771 where: short stacking energy: -278.485 Base-Backbone interact. energy: -1.875 local terms energy: -280.086809 where: bonds (distance) C4'-P energy: -56.039 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -79.607 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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -764.255915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.255915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.255915 (E_RNA) where: Base-Base interactions energy: -503.420 where: short stacking energy: -255.666 Base-Backbone interact. energy: -1.324 local terms energy: -259.512220 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -65.515 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: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -753.864196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.864196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.864196 (E_RNA) where: Base-Base interactions energy: -491.158 where: short stacking energy: -215.785 Base-Backbone interact. energy: -0.139 local terms energy: -262.566359 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -56.623 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: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -623.466984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.466984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.466984 (E_RNA) where: Base-Base interactions energy: -381.912 where: short stacking energy: -180.105 Base-Backbone interact. energy: -3.339 local terms energy: -238.215689 where: bonds (distance) C4'-P energy: -54.480 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -44.307 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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -573.525401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.525401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.525401 (E_RNA) where: Base-Base interactions energy: -346.264 where: short stacking energy: -163.936 Base-Backbone interact. energy: -1.355 local terms energy: -225.906402 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -464.478905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.478905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.478905 (E_RNA) where: Base-Base interactions energy: -255.895 where: short stacking energy: -139.232 Base-Backbone interact. energy: 2.927 local terms energy: -211.510865 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -58.844 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -28.089 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: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -307.841090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.841090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.841090 (E_RNA) where: Base-Base interactions energy: -125.444 where: short stacking energy: -106.683 Base-Backbone interact. energy: -0.076 local terms energy: -182.320798 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -6.933 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -228.292547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.292547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.292547 (E_RNA) where: Base-Base interactions energy: -75.314 where: short stacking energy: -61.693 Base-Backbone interact. energy: 5.013 local terms energy: -157.991044 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: 13.428 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: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -977.236635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.236635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.236635 (E_RNA) where: Base-Base interactions energy: -671.477 where: short stacking energy: -291.172 Base-Backbone interact. energy: -3.097 local terms energy: -302.662019 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -60.027 flat angles C4'-P-C4' energy: -68.653 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -90.268 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: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -947.025462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.025462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.025462 (E_RNA) where: Base-Base interactions energy: -645.212 where: short stacking energy: -281.204 Base-Backbone interact. energy: 1.809 local terms energy: -303.622240 where: bonds (distance) C4'-P energy: -55.193 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -64.975 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -89.258 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: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -866.197459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.197459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.197459 (E_RNA) where: Base-Base interactions energy: -576.814 where: short stacking energy: -271.801 Base-Backbone interact. energy: -0.978 local terms energy: -288.405180 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -87.187 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: 361 Temperature: 1.050000 Total energy: -765.655527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.655527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.655527 (E_RNA) where: Base-Base interactions energy: -483.394 where: short stacking energy: -210.861 Base-Backbone interact. energy: -1.091 local terms energy: -281.170051 where: bonds (distance) C4'-P energy: -62.176 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -65.973 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -59.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -716.851035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.851035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.851035 (E_RNA) where: Base-Base interactions energy: -456.997 where: short stacking energy: -218.387 Base-Backbone interact. energy: -1.520 local terms energy: -258.334166 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -64.464 flat angles P-C4'-P energy: -42.569 tors. eta vs tors. theta energy: -58.149 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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -622.049119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.049119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.049119 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -189.116 Base-Backbone interact. energy: -0.802 local terms energy: -228.331219 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -43.002 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: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -594.930468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.930468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.930468 (E_RNA) where: Base-Base interactions energy: -378.404 where: short stacking energy: -181.239 Base-Backbone interact. energy: 1.846 local terms energy: -218.372575 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -42.462 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: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -449.376446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.376446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.376446 (E_RNA) where: Base-Base interactions energy: -234.405 where: short stacking energy: -124.236 Base-Backbone interact. energy: 0.756 local terms energy: -215.727723 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -35.271 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: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -256.225928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.225928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.225928 (E_RNA) where: Base-Base interactions energy: -100.750 where: short stacking energy: -83.678 Base-Backbone interact. energy: 0.237 local terms energy: -155.713691 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: 0.171 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: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -252.272023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.272023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.272023 (E_RNA) where: Base-Base interactions energy: -92.461 where: short stacking energy: -71.352 Base-Backbone interact. energy: -0.724 local terms energy: -159.087704 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: 4.154 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: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -954.651878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.651878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.651878 (E_RNA) where: Base-Base interactions energy: -639.762 where: short stacking energy: -303.231 Base-Backbone interact. energy: -0.792 local terms energy: -314.097612 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -60.360 flat angles C4'-P-C4' energy: -68.444 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -90.381 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -949.979554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.979554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.979554 (E_RNA) where: Base-Base interactions energy: -645.234 where: short stacking energy: -269.044 Base-Backbone interact. energy: -1.195 local terms energy: -303.550087 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -66.760 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -89.789 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: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -852.940730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.940730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.940730 (E_RNA) where: Base-Base interactions energy: -574.476 where: short stacking energy: -243.545 Base-Backbone interact. energy: -0.042 local terms energy: -278.422905 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -60.140 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -70.442 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -780.228851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.228851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.228851 (E_RNA) where: Base-Base interactions energy: -518.431 where: short stacking energy: -221.534 Base-Backbone interact. energy: -0.549 local terms energy: -261.249520 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -61.026 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: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -720.334156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.334156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.334156 (E_RNA) where: Base-Base interactions energy: -467.700 where: short stacking energy: -226.329 Base-Backbone interact. energy: -1.743 local terms energy: -250.890725 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -59.589 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: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -646.921278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.921278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.921278 (E_RNA) where: Base-Base interactions energy: -406.461 where: short stacking energy: -208.560 Base-Backbone interact. energy: -0.296 local terms energy: -240.164503 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -55.665 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: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -606.294001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.294001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.294001 (E_RNA) where: Base-Base interactions energy: -374.735 where: short stacking energy: -180.269 Base-Backbone interact. energy: 2.684 local terms energy: -234.242926 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -47.549 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: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -467.494527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.494527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.494527 (E_RNA) where: Base-Base interactions energy: -257.287 where: short stacking energy: -140.860 Base-Backbone interact. energy: 1.278 local terms energy: -211.485791 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -25.042 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: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -260.476748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.476748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.476748 (E_RNA) where: Base-Base interactions energy: -88.304 where: short stacking energy: -73.544 Base-Backbone interact. energy: 0.667 local terms energy: -172.839612 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: 3.829 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: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -246.193632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.193632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.193632 (E_RNA) where: Base-Base interactions energy: -78.196 where: short stacking energy: -70.735 Base-Backbone interact. energy: 2.884 local terms energy: -170.881897 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: 1.422 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: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -946.394164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.394164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.394164 (E_RNA) where: Base-Base interactions energy: -632.072 where: short stacking energy: -277.837 Base-Backbone interact. energy: -1.181 local terms energy: -313.141589 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -62.062 flat angles C4'-P-C4' energy: -67.538 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -85.081 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: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -970.429853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.429853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.429853 (E_RNA) where: Base-Base interactions energy: -667.421 where: short stacking energy: -274.230 Base-Backbone interact. energy: 0.496 local terms energy: -303.504714 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -61.753 flat angles P-C4'-P energy: -46.408 tors. eta vs tors. theta energy: -83.461 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: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -857.665005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.665005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.665005 (E_RNA) where: Base-Base interactions energy: -558.921 where: short stacking energy: -257.840 Base-Backbone interact. energy: -0.667 local terms energy: -298.076312 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -66.259 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -75.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -715.021825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.021825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.021825 (E_RNA) where: Base-Base interactions energy: -465.121 where: short stacking energy: -233.964 Base-Backbone interact. energy: -1.657 local terms energy: -248.243903 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -54.156 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: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -738.097113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.097113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.097113 (E_RNA) where: Base-Base interactions energy: -483.325 where: short stacking energy: -217.061 Base-Backbone interact. energy: -0.948 local terms energy: -253.824417 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -60.804 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -55.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -631.587959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.587959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.587959 (E_RNA) where: Base-Base interactions energy: -406.795 where: short stacking energy: -184.129 Base-Backbone interact. energy: 1.843 local terms energy: -226.635810 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -597.329199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.329199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.329199 (E_RNA) where: Base-Base interactions energy: -373.213 where: short stacking energy: -164.720 Base-Backbone interact. energy: 3.221 local terms energy: -227.336605 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -44.170 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: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -486.815237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.815237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.815237 (E_RNA) where: Base-Base interactions energy: -253.053 where: short stacking energy: -148.452 Base-Backbone interact. energy: 0.363 local terms energy: -234.125860 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -38.275 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: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -261.080322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.080322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.080322 (E_RNA) where: Base-Base interactions energy: -115.843 where: short stacking energy: -63.407 Base-Backbone interact. energy: -0.571 local terms energy: -144.665923 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: 14.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -225.020209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.020209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.020209 (E_RNA) where: Base-Base interactions energy: -65.506 where: short stacking energy: -55.737 Base-Backbone interact. energy: 0.625 local terms energy: -160.139385 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -53.018 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: 12.450 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: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -982.123599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.123599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.123599 (E_RNA) where: Base-Base interactions energy: -674.908 where: short stacking energy: -303.026 Base-Backbone interact. energy: -0.659 local terms energy: -306.557106 where: bonds (distance) C4'-P energy: -58.888 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -67.952 flat angles P-C4'-P energy: -48.208 tors. eta vs tors. theta energy: -84.300 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: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -953.958731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.958731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.958731 (E_RNA) where: Base-Base interactions energy: -635.655 where: short stacking energy: -283.982 Base-Backbone interact. energy: -0.956 local terms energy: -317.347204 where: bonds (distance) C4'-P energy: -61.469 bonds (distance) P-C4' energy: -52.815 flat angles C4'-P-C4' energy: -68.748 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -92.843 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: 364 Temperature: 1.000000 Total energy: -863.418228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.418228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.418228 (E_RNA) where: Base-Base interactions energy: -574.142 where: short stacking energy: -273.634 Base-Backbone interact. energy: -0.168 local terms energy: -289.107673 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -63.648 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -78.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -717.821092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.821092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.821092 (E_RNA) where: Base-Base interactions energy: -453.580 where: short stacking energy: -203.972 Base-Backbone interact. energy: -1.962 local terms energy: -262.279053 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -753.303487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.303487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.303487 (E_RNA) where: Base-Base interactions energy: -488.260 where: short stacking energy: -219.040 Base-Backbone interact. energy: -0.526 local terms energy: -264.518112 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -64.525 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -62.957 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: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -612.826179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.826179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.826179 (E_RNA) where: Base-Base interactions energy: -386.020 where: short stacking energy: -193.526 Base-Backbone interact. energy: 1.478 local terms energy: -228.284478 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -35.252 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: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -610.273912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.273912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.273912 (E_RNA) where: Base-Base interactions energy: -384.650 where: short stacking energy: -174.718 Base-Backbone interact. energy: -0.663 local terms energy: -224.960822 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -44.192 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: 364 Temperature: 1.250000 Total energy: -467.966252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.966252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.966252 (E_RNA) where: Base-Base interactions energy: -268.275 where: short stacking energy: -139.382 Base-Backbone interact. energy: 3.000 local terms energy: -202.691323 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -30.048 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: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -271.389628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.389628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.389628 (E_RNA) where: Base-Base interactions energy: -118.912 where: short stacking energy: -98.361 Base-Backbone interact. energy: 6.603 local terms energy: -159.080121 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -3.988 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: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -252.727013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.727013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.727013 (E_RNA) where: Base-Base interactions energy: -108.200 where: short stacking energy: -86.095 Base-Backbone interact. energy: 1.491 local terms energy: -146.017524 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -976.600697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.600697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.600697 (E_RNA) where: Base-Base interactions energy: -688.547 where: short stacking energy: -288.154 Base-Backbone interact. energy: -0.862 local terms energy: -287.192277 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -68.995 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -81.951 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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -952.093114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.093114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.093114 (E_RNA) where: Base-Base interactions energy: -624.503 where: short stacking energy: -289.952 Base-Backbone interact. energy: -0.171 local terms energy: -327.418847 where: bonds (distance) C4'-P energy: -59.547 bonds (distance) P-C4' energy: -61.061 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -46.737 tors. eta vs tors. theta energy: -94.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -845.793843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.793843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.793843 (E_RNA) where: Base-Base interactions energy: -553.813 where: short stacking energy: -262.834 Base-Backbone interact. energy: -1.448 local terms energy: -290.532305 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -64.521 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -70.458 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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -765.484409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.484409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.484409 (E_RNA) where: Base-Base interactions energy: -481.625 where: short stacking energy: -228.971 Base-Backbone interact. energy: -0.985 local terms energy: -282.874747 where: bonds (distance) C4'-P energy: -56.683 bonds (distance) P-C4' energy: -61.084 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -62.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -747.818192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.818192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.818192 (E_RNA) where: Base-Base interactions energy: -507.968 where: short stacking energy: -227.974 Base-Backbone interact. energy: 0.441 local terms energy: -240.291017 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -641.886300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.886300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.886300 (E_RNA) where: Base-Base interactions energy: -420.372 where: short stacking energy: -195.120 Base-Backbone interact. energy: 0.132 local terms energy: -221.647198 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -41.388 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: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -590.801722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.801722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.801722 (E_RNA) where: Base-Base interactions energy: -351.120 where: short stacking energy: -177.624 Base-Backbone interact. energy: 1.164 local terms energy: -240.846562 where: bonds (distance) C4'-P energy: -55.636 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -455.366672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.366672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.366672 (E_RNA) where: Base-Base interactions energy: -249.677 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.908 local terms energy: -204.782643 where: bonds (distance) C4'-P energy: -55.596 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -25.719 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: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -272.593049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.593049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.593049 (E_RNA) where: Base-Base interactions energy: -107.624 where: short stacking energy: -73.208 Base-Backbone interact. energy: -0.772 local terms energy: -164.196878 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -9.180 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: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -264.308400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.308400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.308400 (E_RNA) where: Base-Base interactions energy: -105.548 where: short stacking energy: -76.611 Base-Backbone interact. energy: 1.508 local terms energy: -160.268564 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -2.504 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: 366 Temperature: 0.900000 Total energy: -986.674626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.674626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.674626 (E_RNA) where: Base-Base interactions energy: -689.078 where: short stacking energy: -285.889 Base-Backbone interact. energy: -0.976 local terms energy: -296.621206 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -79.057 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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -933.718298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.718298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.718298 (E_RNA) where: Base-Base interactions energy: -627.039 where: short stacking energy: -280.585 Base-Backbone interact. energy: -0.653 local terms energy: -306.026658 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -61.922 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -84.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -772.552727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.552727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.552727 (E_RNA) where: Base-Base interactions energy: -500.304 where: short stacking energy: -255.631 Base-Backbone interact. energy: -2.916 local terms energy: -269.332878 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -62.756 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -58.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -827.311548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.311548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.311548 (E_RNA) where: Base-Base interactions energy: -553.296 where: short stacking energy: -249.080 Base-Backbone interact. energy: 0.115 local terms energy: -274.131124 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -76.414 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: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -728.069850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.069850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.069850 (E_RNA) where: Base-Base interactions energy: -480.964 where: short stacking energy: -200.735 Base-Backbone interact. energy: -1.082 local terms energy: -246.023926 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -654.241715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.241715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.241715 (E_RNA) where: Base-Base interactions energy: -416.997 where: short stacking energy: -182.917 Base-Backbone interact. energy: -2.215 local terms energy: -235.030195 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -45.783 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: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -489.920984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.920984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.920984 (E_RNA) where: Base-Base interactions energy: -273.580 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.776 local terms energy: -215.564845 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -27.606 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: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -537.003426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.003426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.003426 (E_RNA) where: Base-Base interactions energy: -333.310 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.953 local terms energy: -202.740485 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -36.485 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: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -312.104098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.104098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.104098 (E_RNA) where: Base-Base interactions energy: -144.980 where: short stacking energy: -97.312 Base-Backbone interact. energy: 1.080 local terms energy: -168.203687 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -1.778 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: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -268.096385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.096385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.096385 (E_RNA) where: Base-Base interactions energy: -104.309 where: short stacking energy: -74.603 Base-Backbone interact. energy: -1.904 local terms energy: -161.883174 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -6.955 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: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -994.656157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.656157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.656157 (E_RNA) where: Base-Base interactions energy: -687.791 where: short stacking energy: -281.280 Base-Backbone interact. energy: -3.022 local terms energy: -303.843380 where: bonds (distance) C4'-P energy: -53.671 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -64.028 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -81.613 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: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -944.249060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.249060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.249060 (E_RNA) where: Base-Base interactions energy: -646.180 where: short stacking energy: -279.493 Base-Backbone interact. energy: 0.895 local terms energy: -298.964647 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -43.387 tors. eta vs tors. theta energy: -87.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -776.595901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.595901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.595901 (E_RNA) where: Base-Base interactions energy: -497.101 where: short stacking energy: -239.603 Base-Backbone interact. energy: 1.184 local terms energy: -280.679138 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -62.187 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -44.548 tors. eta vs tors. theta energy: -60.590 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: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -831.473547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.473547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.473547 (E_RNA) where: Base-Base interactions energy: -539.366 where: short stacking energy: -246.169 Base-Backbone interact. energy: -0.884 local terms energy: -291.223641 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -59.177 flat angles C4'-P-C4' energy: -65.436 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -76.845 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: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -738.564252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.564252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.564252 (E_RNA) where: Base-Base interactions energy: -491.726 where: short stacking energy: -217.295 Base-Backbone interact. energy: -0.709 local terms energy: -246.128461 where: bonds (distance) C4'-P energy: -53.737 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -54.177 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: 367 Temperature: 1.150000 Total energy: -681.361876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.361876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.361876 (E_RNA) where: Base-Base interactions energy: -446.298 where: short stacking energy: -195.335 Base-Backbone interact. energy: -1.567 local terms energy: -233.496990 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -55.352 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -29.472 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: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -492.128382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.128382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.128382 (E_RNA) where: Base-Base interactions energy: -295.012 where: short stacking energy: -161.148 Base-Backbone interact. energy: 0.965 local terms energy: -198.081340 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -527.793184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.793184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.793184 (E_RNA) where: Base-Base interactions energy: -307.822 where: short stacking energy: -139.262 Base-Backbone interact. energy: -0.577 local terms energy: -219.394268 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -36.324 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: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -332.685722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.685722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.685722 (E_RNA) where: Base-Base interactions energy: -149.718 where: short stacking energy: -76.973 Base-Backbone interact. energy: -0.620 local terms energy: -182.347519 where: bonds (distance) C4'-P energy: -58.372 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -260.263376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.263376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.263376 (E_RNA) where: Base-Base interactions energy: -119.944 where: short stacking energy: -83.532 Base-Backbone interact. energy: 4.736 local terms energy: -145.054856 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -3.194 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: 368 Temperature: 0.900000 Total energy: -983.109175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.109175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.109175 (E_RNA) where: Base-Base interactions energy: -675.706 where: short stacking energy: -282.778 Base-Backbone interact. energy: 0.137 local terms energy: -307.539700 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -62.395 flat angles C4'-P-C4' energy: -66.568 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -83.640 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: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -929.148203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.148203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.148203 (E_RNA) where: Base-Base interactions energy: -618.256 where: short stacking energy: -271.689 Base-Backbone interact. energy: 0.548 local terms energy: -311.440090 where: bonds (distance) C4'-P energy: -57.916 bonds (distance) P-C4' energy: -63.006 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -48.786 tors. eta vs tors. theta energy: -81.710 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: 368 Temperature: 1.000000 Total energy: -851.791501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.791501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.791501 (E_RNA) where: Base-Base interactions energy: -562.685 where: short stacking energy: -264.375 Base-Backbone interact. energy: -1.570 local terms energy: -287.536577 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -59.512 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -41.763 tors. eta vs tors. theta energy: -74.330 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: 368 Temperature: 1.050000 Total energy: -774.546620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.546620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.546620 (E_RNA) where: Base-Base interactions energy: -501.740 where: short stacking energy: -236.950 Base-Backbone interact. energy: 0.041 local terms energy: -272.847840 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -60.689 flat angles C4'-P-C4' energy: -66.230 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -75.292 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: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -746.781769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.781769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.781769 (E_RNA) where: Base-Base interactions energy: -476.162 where: short stacking energy: -216.398 Base-Backbone interact. energy: -0.458 local terms energy: -270.161851 where: bonds (distance) C4'-P energy: -58.526 bonds (distance) P-C4' energy: -55.414 flat angles C4'-P-C4' energy: -61.274 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -53.402 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: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -653.978368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.978368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.978368 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -221.880 Base-Backbone interact. energy: -1.378 local terms energy: -223.751861 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -54.414 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: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -558.389182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.389182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.389182 (E_RNA) where: Base-Base interactions energy: -344.986 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.911 local terms energy: -212.491533 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -452.769909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.769909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.769909 (E_RNA) where: Base-Base interactions energy: -254.999 where: short stacking energy: -143.498 Base-Backbone interact. energy: 0.758 local terms energy: -198.528843 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -341.293298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.293298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.293298 (E_RNA) where: Base-Base interactions energy: -166.922 where: short stacking energy: -118.655 Base-Backbone interact. energy: -0.295 local terms energy: -174.076398 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -19.109 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: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -241.750497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.750497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.750497 (E_RNA) where: Base-Base interactions energy: -72.378 where: short stacking energy: -59.425 Base-Backbone interact. energy: 0.502 local terms energy: -169.874595 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: 0.765 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: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -981.214397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.214397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.214397 (E_RNA) where: Base-Base interactions energy: -665.679 where: short stacking energy: -289.131 Base-Backbone interact. energy: 0.138 local terms energy: -315.673206 where: bonds (distance) C4'-P energy: -58.688 bonds (distance) P-C4' energy: -59.844 flat angles C4'-P-C4' energy: -66.036 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -90.429 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: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -936.336793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.336793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.336793 (E_RNA) where: Base-Base interactions energy: -636.090 where: short stacking energy: -284.439 Base-Backbone interact. energy: 1.359 local terms energy: -301.606008 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -59.762 flat angles C4'-P-C4' energy: -63.058 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -88.910 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: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -862.336847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.336847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.336847 (E_RNA) where: Base-Base interactions energy: -574.158 where: short stacking energy: -253.276 Base-Backbone interact. energy: -1.099 local terms energy: -287.079254 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -58.948 flat angles C4'-P-C4' energy: -60.063 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -72.972 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: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -783.691575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.691575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.691575 (E_RNA) where: Base-Base interactions energy: -518.364 where: short stacking energy: -250.155 Base-Backbone interact. energy: 0.091 local terms energy: -265.418872 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -66.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -741.402088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.402088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.402088 (E_RNA) where: Base-Base interactions energy: -495.901 where: short stacking energy: -209.581 Base-Backbone interact. energy: -1.350 local terms energy: -244.151333 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -45.230 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -671.628526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.628526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.628526 (E_RNA) where: Base-Base interactions energy: -431.795 where: short stacking energy: -200.561 Base-Backbone interact. energy: -0.830 local terms energy: -239.003694 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -46.574 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: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -598.826477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.826477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.826477 (E_RNA) where: Base-Base interactions energy: -385.856 where: short stacking energy: -192.865 Base-Backbone interact. energy: -0.893 local terms energy: -212.076869 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -47.046 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: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -455.892613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.892613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.892613 (E_RNA) where: Base-Base interactions energy: -254.986 where: short stacking energy: -123.057 Base-Backbone interact. energy: -1.183 local terms energy: -199.724322 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -13.926 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: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -309.020415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.020415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.020415 (E_RNA) where: Base-Base interactions energy: -142.228 where: short stacking energy: -85.740 Base-Backbone interact. energy: -0.798 local terms energy: -165.994118 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: 4.602 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: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -248.457190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.457190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.457190 (E_RNA) where: Base-Base interactions energy: -104.873 where: short stacking energy: -73.030 Base-Backbone interact. energy: -0.570 local terms energy: -143.014060 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -4.534 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -983.910666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.910666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.910666 (E_RNA) where: Base-Base interactions energy: -679.529 where: short stacking energy: -293.658 Base-Backbone interact. energy: -2.175 local terms energy: -302.206544 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -71.679 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -83.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -959.104771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.104771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.104771 (E_RNA) where: Base-Base interactions energy: -649.738 where: short stacking energy: -279.790 Base-Backbone interact. energy: -1.153 local terms energy: -308.213208 where: bonds (distance) C4'-P energy: -57.728 bonds (distance) P-C4' energy: -58.518 flat angles C4'-P-C4' energy: -60.470 flat angles P-C4'-P energy: -46.256 tors. eta vs tors. theta energy: -85.242 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: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -852.065300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.065300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.065300 (E_RNA) where: Base-Base interactions energy: -560.869 where: short stacking energy: -247.362 Base-Backbone interact. energy: -1.056 local terms energy: -290.139936 where: bonds (distance) C4'-P energy: -63.459 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -60.832 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -73.807 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -762.553617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.553617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.553617 (E_RNA) where: Base-Base interactions energy: -502.858 where: short stacking energy: -239.633 Base-Backbone interact. energy: -1.797 local terms energy: -257.898858 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -64.254 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: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -679.145674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.145674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.145674 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -183.059 Base-Backbone interact. energy: 1.053 local terms energy: -250.188252 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -61.482 flat angles P-C4'-P energy: -44.889 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -703.785235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.785235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.785235 (E_RNA) where: Base-Base interactions energy: -460.735 where: short stacking energy: -191.632 Base-Backbone interact. energy: -0.508 local terms energy: -242.541953 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -58.635 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -47.772 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: 370 Temperature: 1.200000 Total energy: -599.226131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.226131 (E_RNA) where: Base-Base interactions energy: -375.203 where: short stacking energy: -181.687 Base-Backbone interact. energy: 1.550 local terms energy: -225.573991 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -54.398 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: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -387.054126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.054126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.054126 (E_RNA) where: Base-Base interactions energy: -203.867 where: short stacking energy: -99.918 Base-Backbone interact. energy: 1.456 local terms energy: -184.642449 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -1.867 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: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -384.522641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.522641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.522641 (E_RNA) where: Base-Base interactions energy: -208.359 where: short stacking energy: -98.748 Base-Backbone interact. energy: -0.561 local terms energy: -175.602316 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -7.716 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: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -262.601558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.601558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.601558 (E_RNA) where: Base-Base interactions energy: -94.900 where: short stacking energy: -71.507 Base-Backbone interact. energy: -0.445 local terms energy: -167.256741 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -985.324000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.324000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.324000 (E_RNA) where: Base-Base interactions energy: -668.128 where: short stacking energy: -289.132 Base-Backbone interact. energy: 1.840 local terms energy: -319.036217 where: bonds (distance) C4'-P energy: -61.379 bonds (distance) P-C4' energy: -60.634 flat angles C4'-P-C4' energy: -68.988 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -87.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -944.972439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.972439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.972439 (E_RNA) where: Base-Base interactions energy: -632.203 where: short stacking energy: -292.407 Base-Backbone interact. energy: -0.205 local terms energy: -312.564480 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -63.170 flat angles C4'-P-C4' energy: -60.347 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -93.841 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -870.291410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.291410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.291410 (E_RNA) where: Base-Base interactions energy: -582.264 where: short stacking energy: -264.108 Base-Backbone interact. energy: -1.106 local terms energy: -286.921387 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -81.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -812.670382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.670382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.670382 (E_RNA) where: Base-Base interactions energy: -525.952 where: short stacking energy: -262.655 Base-Backbone interact. energy: -0.847 local terms energy: -285.871806 where: bonds (distance) C4'-P energy: -61.556 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -69.052 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -701.307986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.307986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.307986 (E_RNA) where: Base-Base interactions energy: -448.058 where: short stacking energy: -213.562 Base-Backbone interact. energy: -0.729 local terms energy: -252.521007 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -54.527 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: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -700.454374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.454374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.454374 (E_RNA) where: Base-Base interactions energy: -445.453 where: short stacking energy: -188.272 Base-Backbone interact. energy: 0.305 local terms energy: -255.306870 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -61.353 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -52.905 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: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -616.831632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.831632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.831632 (E_RNA) where: Base-Base interactions energy: -399.671 where: short stacking energy: -198.489 Base-Backbone interact. energy: -0.892 local terms energy: -216.268915 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -35.976 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -416.487628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.487628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.487628 (E_RNA) where: Base-Base interactions energy: -218.299 where: short stacking energy: -126.964 Base-Backbone interact. energy: -1.115 local terms energy: -197.073659 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -21.262 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: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -325.939338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.939338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.939338 (E_RNA) where: Base-Base interactions energy: -153.679 where: short stacking energy: -100.033 Base-Backbone interact. energy: 1.183 local terms energy: -173.443311 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: 4.173 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: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -242.440003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.440003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.440003 (E_RNA) where: Base-Base interactions energy: -89.966 where: short stacking energy: -75.422 Base-Backbone interact. energy: -0.933 local terms energy: -151.540913 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -3.315 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: 372 Temperature: 0.900000 Total energy: -987.496847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.496847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.496847 (E_RNA) where: Base-Base interactions energy: -669.310 where: short stacking energy: -289.771 Base-Backbone interact. energy: -1.099 local terms energy: -317.087342 where: bonds (distance) C4'-P energy: -58.391 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -64.830 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -91.790 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: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -944.368569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.368569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.368569 (E_RNA) where: Base-Base interactions energy: -625.937 where: short stacking energy: -302.841 Base-Backbone interact. energy: -0.928 local terms energy: -317.503629 where: bonds (distance) C4'-P energy: -64.226 bonds (distance) P-C4' energy: -60.012 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -88.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -892.902263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.902263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.902263 (E_RNA) where: Base-Base interactions energy: -596.397 where: short stacking energy: -278.964 Base-Backbone interact. energy: -0.920 local terms energy: -295.585279 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -61.961 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -87.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -742.910448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.910448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.910448 (E_RNA) where: Base-Base interactions energy: -465.024 where: short stacking energy: -223.038 Base-Backbone interact. energy: -0.749 local terms energy: -277.137552 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -61.644 flat angles C4'-P-C4' energy: -65.288 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -65.294 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: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -719.308946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.308946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.308946 (E_RNA) where: Base-Base interactions energy: -470.157 where: short stacking energy: -221.355 Base-Backbone interact. energy: -0.745 local terms energy: -248.406737 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -50.987 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: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -692.736289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.736289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.736289 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -197.105 Base-Backbone interact. energy: -0.931 local terms energy: -247.555121 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -56.576 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -57.184 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: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -601.006248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.006248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.006248 (E_RNA) where: Base-Base interactions energy: -384.614 where: short stacking energy: -184.315 Base-Backbone interact. energy: 1.421 local terms energy: -217.812870 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -42.831 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: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -413.221210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.221210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.221210 (E_RNA) where: Base-Base interactions energy: -217.453 where: short stacking energy: -109.902 Base-Backbone interact. energy: -0.197 local terms energy: -195.570781 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -16.214 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: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -288.950441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.950441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.950441 (E_RNA) where: Base-Base interactions energy: -113.025 where: short stacking energy: -89.171 Base-Backbone interact. energy: 0.701 local terms energy: -176.625873 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -3.768 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: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -328.225258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.225258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.225258 (E_RNA) where: Base-Base interactions energy: -179.535 where: short stacking energy: -93.773 Base-Backbone interact. energy: -0.035 local terms energy: -148.655913 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -0.037 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: 373 Temperature: 0.900000 Total energy: -994.190074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.190074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.190074 (E_RNA) where: Base-Base interactions energy: -678.057 where: short stacking energy: -290.602 Base-Backbone interact. energy: -2.675 local terms energy: -313.458480 where: bonds (distance) C4'-P energy: -55.827 bonds (distance) P-C4' energy: -61.754 flat angles C4'-P-C4' energy: -60.247 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -92.995 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: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -933.198280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.198280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.198280 (E_RNA) where: Base-Base interactions energy: -619.839 where: short stacking energy: -259.590 Base-Backbone interact. energy: -2.716 local terms energy: -310.643159 where: bonds (distance) C4'-P energy: -57.551 bonds (distance) P-C4' energy: -64.672 flat angles C4'-P-C4' energy: -67.811 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -80.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -872.597564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.597564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.597564 (E_RNA) where: Base-Base interactions energy: -575.113 where: short stacking energy: -257.842 Base-Backbone interact. energy: -1.290 local terms energy: -296.194649 where: bonds (distance) C4'-P energy: -60.206 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -66.901 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -75.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -767.878419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.878419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.878419 (E_RNA) where: Base-Base interactions energy: -496.777 where: short stacking energy: -234.290 Base-Backbone interact. energy: 0.029 local terms energy: -271.129876 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -61.239 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -58.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -715.864585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.864585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.864585 (E_RNA) where: Base-Base interactions energy: -465.453 where: short stacking energy: -209.547 Base-Backbone interact. energy: -1.098 local terms energy: -249.314154 where: bonds (distance) C4'-P energy: -56.964 bonds (distance) P-C4' energy: -59.637 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -44.347 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: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -662.502937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.502937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.502937 (E_RNA) where: Base-Base interactions energy: -414.109 where: short stacking energy: -204.234 Base-Backbone interact. energy: -0.731 local terms energy: -247.663261 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -36.437 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: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -560.339699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.339699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.339699 (E_RNA) where: Base-Base interactions energy: -342.822 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.070 local terms energy: -217.447854 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -55.449 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -29.730 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: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -420.798077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.798077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.798077 (E_RNA) where: Base-Base interactions energy: -234.701 where: short stacking energy: -116.438 Base-Backbone interact. energy: -0.828 local terms energy: -185.269030 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -15.716 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: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -272.209985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.209985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.209985 (E_RNA) where: Base-Base interactions energy: -113.176 where: short stacking energy: -74.716 Base-Backbone interact. energy: -0.751 local terms energy: -158.283587 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -1.392 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: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -292.936155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.936155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.936155 (E_RNA) where: Base-Base interactions energy: -129.338 where: short stacking energy: -91.363 Base-Backbone interact. energy: -1.190 local terms energy: -162.408562 where: bonds (distance) C4'-P energy: -49.708 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -28.080 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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -979.654729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.654729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.654729 (E_RNA) where: Base-Base interactions energy: -663.811 where: short stacking energy: -297.411 Base-Backbone interact. energy: -1.478 local terms energy: -314.366163 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -93.073 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: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -931.020658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.020658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.020658 (E_RNA) where: Base-Base interactions energy: -634.277 where: short stacking energy: -289.392 Base-Backbone interact. energy: 0.948 local terms energy: -297.692125 where: bonds (distance) C4'-P energy: -57.077 bonds (distance) P-C4' energy: -58.905 flat angles C4'-P-C4' energy: -59.949 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -80.312 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: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -847.797352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.797352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.797352 (E_RNA) where: Base-Base interactions energy: -560.692 where: short stacking energy: -258.562 Base-Backbone interact. energy: -1.028 local terms energy: -286.077124 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -79.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -792.872444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.872444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.872444 (E_RNA) where: Base-Base interactions energy: -502.210 where: short stacking energy: -248.847 Base-Backbone interact. energy: -0.122 local terms energy: -290.540976 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -63.405 flat angles C4'-P-C4' energy: -65.866 flat angles P-C4'-P energy: -45.230 tors. eta vs tors. theta energy: -70.380 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: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -714.437270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.437270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.437270 (E_RNA) where: Base-Base interactions energy: -464.531 where: short stacking energy: -216.436 Base-Backbone interact. energy: -0.545 local terms energy: -249.361122 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -58.040 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -55.256 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: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -684.105625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.105625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.105625 (E_RNA) where: Base-Base interactions energy: -437.850 where: short stacking energy: -206.497 Base-Backbone interact. energy: -1.212 local terms energy: -245.043514 where: bonds (distance) C4'-P energy: -58.180 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -60.352 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -538.155274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.155274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.155274 (E_RNA) where: Base-Base interactions energy: -315.292 where: short stacking energy: -152.810 Base-Backbone interact. energy: 2.027 local terms energy: -224.890329 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -28.053 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: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -418.765660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.765660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.765660 (E_RNA) where: Base-Base interactions energy: -214.212 where: short stacking energy: -103.337 Base-Backbone interact. energy: -0.880 local terms energy: -203.674080 where: bonds (distance) C4'-P energy: -50.677 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -14.617 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: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -319.086877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.086877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.086877 (E_RNA) where: Base-Base interactions energy: -155.788 where: short stacking energy: -84.029 Base-Backbone interact. energy: -2.860 local terms energy: -160.439362 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: 6.778 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: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -237.146110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.146110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.146110 (E_RNA) where: Base-Base interactions energy: -81.370 where: short stacking energy: -76.981 Base-Backbone interact. energy: 0.108 local terms energy: -155.884274 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -978.269130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.269130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.269130 (E_RNA) where: Base-Base interactions energy: -660.442 where: short stacking energy: -290.598 Base-Backbone interact. energy: 3.401 local terms energy: -321.227939 where: bonds (distance) C4'-P energy: -59.817 bonds (distance) P-C4' energy: -66.288 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -90.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -934.242857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.242857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.242857 (E_RNA) where: Base-Base interactions energy: -639.001 where: short stacking energy: -283.609 Base-Backbone interact. energy: -1.062 local terms energy: -294.180209 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -64.568 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -83.794 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: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -840.547168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.547168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.547168 (E_RNA) where: Base-Base interactions energy: -549.279 where: short stacking energy: -263.660 Base-Backbone interact. energy: -0.437 local terms energy: -290.831380 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -67.608 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -74.188 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -771.718316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.718316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.718316 (E_RNA) where: Base-Base interactions energy: -481.802 where: short stacking energy: -239.204 Base-Backbone interact. energy: -1.380 local terms energy: -288.536950 where: bonds (distance) C4'-P energy: -57.237 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -72.587 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: 375 Temperature: 1.100000 Total energy: -737.636393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.636393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.636393 (E_RNA) where: Base-Base interactions energy: -477.915 where: short stacking energy: -228.844 Base-Backbone interact. energy: -1.845 local terms energy: -257.877071 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -60.990 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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -699.856861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.856861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.856861 (E_RNA) where: Base-Base interactions energy: -457.632 where: short stacking energy: -194.833 Base-Backbone interact. energy: -3.477 local terms energy: -238.747995 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -46.661 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: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -531.552262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.552262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552262 (E_RNA) where: Base-Base interactions energy: -331.418 where: short stacking energy: -153.870 Base-Backbone interact. energy: -1.873 local terms energy: -198.261244 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -24.759 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -412.968209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.968209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.968209 (E_RNA) where: Base-Base interactions energy: -236.277 where: short stacking energy: -114.093 Base-Backbone interact. energy: -1.299 local terms energy: -175.391790 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -14.298 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -326.993587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.993587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.993587 (E_RNA) where: Base-Base interactions energy: -156.227 where: short stacking energy: -102.949 Base-Backbone interact. energy: -0.500 local terms energy: -170.266222 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -240.558409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.558409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.558409 (E_RNA) where: Base-Base interactions energy: -84.085 where: short stacking energy: -78.743 Base-Backbone interact. energy: -1.911 local terms energy: -154.561890 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: 2.439 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -980.560075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.560075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.560075 (E_RNA) where: Base-Base interactions energy: -663.119 where: short stacking energy: -287.089 Base-Backbone interact. energy: -0.331 local terms energy: -317.110138 where: bonds (distance) C4'-P energy: -58.927 bonds (distance) P-C4' energy: -63.408 flat angles C4'-P-C4' energy: -64.434 flat angles P-C4'-P energy: -47.201 tors. eta vs tors. theta energy: -83.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -936.413146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.413146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.413146 (E_RNA) where: Base-Base interactions energy: -627.758 where: short stacking energy: -280.899 Base-Backbone interact. energy: -1.761 local terms energy: -306.893583 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -56.042 flat angles C4'-P-C4' energy: -61.665 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -88.019 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: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -848.962568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.962568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.962568 (E_RNA) where: Base-Base interactions energy: -547.140 where: short stacking energy: -249.900 Base-Backbone interact. energy: 0.406 local terms energy: -302.227775 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -64.035 flat angles C4'-P-C4' energy: -67.014 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -78.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -752.699636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.699636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.699636 (E_RNA) where: Base-Base interactions energy: -482.970 where: short stacking energy: -227.988 Base-Backbone interact. energy: -0.428 local terms energy: -269.301109 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -726.227432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.227432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.227432 (E_RNA) where: Base-Base interactions energy: -465.760 where: short stacking energy: -225.671 Base-Backbone interact. energy: -0.805 local terms energy: -259.662910 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -58.710 flat angles C4'-P-C4' energy: -62.722 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -56.532 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: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -674.717205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.717205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.717205 (E_RNA) where: Base-Base interactions energy: -431.941 where: short stacking energy: -189.060 Base-Backbone interact. energy: -0.984 local terms energy: -241.791531 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -33.450 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: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -584.431159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.431159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.431159 (E_RNA) where: Base-Base interactions energy: -357.496 where: short stacking energy: -180.827 Base-Backbone interact. energy: -0.565 local terms energy: -226.370275 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -57.735 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -465.070847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.070847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.070847 (E_RNA) where: Base-Base interactions energy: -275.050 where: short stacking energy: -131.532 Base-Backbone interact. energy: 1.676 local terms energy: -191.696632 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -380.531926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.531926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.531926 (E_RNA) where: Base-Base interactions energy: -201.955 where: short stacking energy: -113.589 Base-Backbone interact. energy: 1.048 local terms energy: -179.624958 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -15.780 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: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -227.067792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.067792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.067792 (E_RNA) where: Base-Base interactions energy: -96.440 where: short stacking energy: -84.352 Base-Backbone interact. energy: -0.522 local terms energy: -130.105785 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: 15.291 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: 377 Temperature: 0.900000 Total energy: -998.215798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.215798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.215798 (E_RNA) where: Base-Base interactions energy: -683.458 where: short stacking energy: -297.044 Base-Backbone interact. energy: -0.842 local terms energy: -313.915711 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -91.036 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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -933.220819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.220819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.220819 (E_RNA) where: Base-Base interactions energy: -629.572 where: short stacking energy: -296.051 Base-Backbone interact. energy: -1.267 local terms energy: -302.381365 where: bonds (distance) C4'-P energy: -57.604 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -88.360 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: 377 Temperature: 1.000000 Total energy: -854.869874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.869874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.869874 (E_RNA) where: Base-Base interactions energy: -576.871 where: short stacking energy: -257.010 Base-Backbone interact. energy: -1.382 local terms energy: -276.616282 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -79.755 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: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -786.741208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.741208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.741208 (E_RNA) where: Base-Base interactions energy: -514.470 where: short stacking energy: -253.329 Base-Backbone interact. energy: 0.817 local terms energy: -273.087970 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -68.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -776.708791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.708791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.708791 (E_RNA) where: Base-Base interactions energy: -518.684 where: short stacking energy: -254.992 Base-Backbone interact. energy: -1.074 local terms energy: -256.950665 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -69.235 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: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -688.329540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.329540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.329540 (E_RNA) where: Base-Base interactions energy: -449.090 where: short stacking energy: -200.287 Base-Backbone interact. energy: -1.621 local terms energy: -237.617968 where: bonds (distance) C4'-P energy: -57.685 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -44.795 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: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -542.337415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.337415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.337415 (E_RNA) where: Base-Base interactions energy: -324.533 where: short stacking energy: -163.147 Base-Backbone interact. energy: -1.586 local terms energy: -216.218479 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -31.577 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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -495.748724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.748724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.748724 (E_RNA) where: Base-Base interactions energy: -287.421 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.691 local terms energy: -207.636537 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -31.743 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: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -355.552464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.552464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.552464 (E_RNA) where: Base-Base interactions energy: -175.879 where: short stacking energy: -103.670 Base-Backbone interact. energy: -1.007 local terms energy: -178.666753 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -18.837 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: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -225.115618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.115618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.115618 (E_RNA) where: Base-Base interactions energy: -77.457 where: short stacking energy: -65.579 Base-Backbone interact. energy: -0.625 local terms energy: -147.033689 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: 10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -986.483364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.483364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.483364 (E_RNA) where: Base-Base interactions energy: -669.830 where: short stacking energy: -292.183 Base-Backbone interact. energy: -1.442 local terms energy: -315.211656 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -69.709 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -93.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -927.591144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.591144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.591144 (E_RNA) where: Base-Base interactions energy: -635.258 where: short stacking energy: -278.199 Base-Backbone interact. energy: 0.743 local terms energy: -293.076217 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -47.785 tors. eta vs tors. theta energy: -82.786 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: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -837.891805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.891805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.891805 (E_RNA) where: Base-Base interactions energy: -558.574 where: short stacking energy: -248.095 Base-Backbone interact. energy: -1.693 local terms energy: -277.625326 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -56.707 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -68.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -780.131814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.131814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.131814 (E_RNA) where: Base-Base interactions energy: -508.575 where: short stacking energy: -243.848 Base-Backbone interact. energy: -1.266 local terms energy: -270.290413 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -67.299 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: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -753.126021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.126021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.126021 (E_RNA) where: Base-Base interactions energy: -500.067 where: short stacking energy: -242.599 Base-Backbone interact. energy: -0.438 local terms energy: -252.621125 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -64.617 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: 378 Temperature: 1.150000 Total energy: -690.462001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.462001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.462001 (E_RNA) where: Base-Base interactions energy: -454.870 where: short stacking energy: -197.145 Base-Backbone interact. energy: -2.038 local terms energy: -233.553916 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -51.722 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: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -506.567729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.567729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.567729 (E_RNA) where: Base-Base interactions energy: -302.237 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.188 local terms energy: -204.142217 where: bonds (distance) C4'-P energy: -60.016 bonds (distance) P-C4' energy: -59.092 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -25.080 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: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -526.127519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.127519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.127519 (E_RNA) where: Base-Base interactions energy: -304.921 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.885 local terms energy: -220.321466 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -61.950 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -30.868 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -333.373616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.373616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.373616 (E_RNA) where: Base-Base interactions energy: -148.712 where: short stacking energy: -100.419 Base-Backbone interact. energy: -0.248 local terms energy: -184.413639 where: bonds (distance) C4'-P energy: -57.285 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -4.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -247.145010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.145010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.145010 (E_RNA) where: Base-Base interactions energy: -70.240 where: short stacking energy: -56.320 Base-Backbone interact. energy: 0.889 local terms energy: -177.793443 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: 3.238 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: 379 Temperature: 0.900000 Total energy: -985.280156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.280156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.280156 (E_RNA) where: Base-Base interactions energy: -682.887 where: short stacking energy: -292.697 Base-Backbone interact. energy: -0.825 local terms energy: -301.568472 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -60.164 flat angles C4'-P-C4' energy: -60.734 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -90.440 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: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -939.686844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.686844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.686844 (E_RNA) where: Base-Base interactions energy: -628.397 where: short stacking energy: -272.876 Base-Backbone interact. energy: -0.121 local terms energy: -311.168324 where: bonds (distance) C4'-P energy: -62.660 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -86.411 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: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -878.893136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.893136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.893136 (E_RNA) where: Base-Base interactions energy: -588.692 where: short stacking energy: -268.724 Base-Backbone interact. energy: -2.836 local terms energy: -287.365230 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -83.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -735.816450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.816450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.816450 (E_RNA) where: Base-Base interactions energy: -474.945 where: short stacking energy: -210.901 Base-Backbone interact. energy: -0.303 local terms energy: -260.568059 where: bonds (distance) C4'-P energy: -56.526 bonds (distance) P-C4' energy: -59.108 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -59.192 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: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -773.587903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.587903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.587903 (E_RNA) where: Base-Base interactions energy: -508.956 where: short stacking energy: -248.279 Base-Backbone interact. energy: -0.826 local terms energy: -263.806118 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -48.214 tors. eta vs tors. theta energy: -69.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -749.270049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.270049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.270049 (E_RNA) where: Base-Base interactions energy: -513.474 where: short stacking energy: -232.242 Base-Backbone interact. energy: 0.186 local terms energy: -235.982864 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -66.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -476.070002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.070002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.070002 (E_RNA) where: Base-Base interactions energy: -284.982 where: short stacking energy: -140.256 Base-Backbone interact. energy: -0.319 local terms energy: -190.768862 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -517.251287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.251287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.251287 (E_RNA) where: Base-Base interactions energy: -314.019 where: short stacking energy: -149.310 Base-Backbone interact. energy: -0.574 local terms energy: -202.658152 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -63.803 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -25.624 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: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -308.328436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.328436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.328436 (E_RNA) where: Base-Base interactions energy: -121.535 where: short stacking energy: -72.919 Base-Backbone interact. energy: -1.976 local terms energy: -184.817108 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -239.111077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.111077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.111077 (E_RNA) where: Base-Base interactions energy: -82.686 where: short stacking energy: -69.494 Base-Backbone interact. energy: 1.863 local terms energy: -158.287901 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: 7.039 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: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -989.660917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.660917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.660917 (E_RNA) where: Base-Base interactions energy: -680.277 where: short stacking energy: -284.941 Base-Backbone interact. energy: 3.985 local terms energy: -313.369384 where: bonds (distance) C4'-P energy: -57.139 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -71.272 flat angles P-C4'-P energy: -47.973 tors. eta vs tors. theta energy: -83.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -918.987995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.987995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.987995 (E_RNA) where: Base-Base interactions energy: -620.745 where: short stacking energy: -282.724 Base-Backbone interact. energy: -1.300 local terms energy: -296.943394 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -66.384 flat angles P-C4'-P energy: -44.297 tors. eta vs tors. theta energy: -80.975 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: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -890.296957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.296957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.296957 (E_RNA) where: Base-Base interactions energy: -600.623 where: short stacking energy: -278.672 Base-Backbone interact. energy: -1.901 local terms energy: -287.772664 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -80.271 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: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -758.457845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.457845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.457845 (E_RNA) where: Base-Base interactions energy: -480.562 where: short stacking energy: -227.922 Base-Backbone interact. energy: -0.247 local terms energy: -277.648604 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -43.221 tors. eta vs tors. theta energy: -65.853 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: 380 Temperature: 1.100000 Total energy: -771.895396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.895396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.895396 (E_RNA) where: Base-Base interactions energy: -497.491 where: short stacking energy: -232.996 Base-Backbone interact. energy: 0.463 local terms energy: -274.867984 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -739.696775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.696775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.696775 (E_RNA) where: Base-Base interactions energy: -471.254 where: short stacking energy: -237.783 Base-Backbone interact. energy: -1.029 local terms energy: -267.413348 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -67.242 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -64.263 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: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -571.087231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.087231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.087231 (E_RNA) where: Base-Base interactions energy: -342.222 where: short stacking energy: -187.643 Base-Backbone interact. energy: -1.396 local terms energy: -227.469447 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -37.382 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: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -432.403080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.403080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.403080 (E_RNA) where: Base-Base interactions energy: -266.491 where: short stacking energy: -122.755 Base-Backbone interact. energy: -1.516 local terms energy: -164.396097 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -55.903 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -13.988 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: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -316.674788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.674788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.674788 (E_RNA) where: Base-Base interactions energy: -152.469 where: short stacking energy: -107.367 Base-Backbone interact. energy: 5.262 local terms energy: -169.467913 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -232.903493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.903493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.903493 (E_RNA) where: Base-Base interactions energy: -66.540 where: short stacking energy: -49.264 Base-Backbone interact. energy: -1.138 local terms energy: -165.225801 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: 11.143 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: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -985.050927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.050927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.050927 (E_RNA) where: Base-Base interactions energy: -668.499 where: short stacking energy: -274.431 Base-Backbone interact. energy: -1.860 local terms energy: -314.691307 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -66.729 flat angles C4'-P-C4' energy: -65.285 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -88.766 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: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -907.881086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.881086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.881086 (E_RNA) where: Base-Base interactions energy: -614.362 where: short stacking energy: -278.038 Base-Backbone interact. energy: -0.894 local terms energy: -292.625009 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -63.437 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -82.200 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: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -916.295756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.295756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.295756 (E_RNA) where: Base-Base interactions energy: -616.177 where: short stacking energy: -273.088 Base-Backbone interact. energy: 0.450 local terms energy: -300.568566 where: bonds (distance) C4'-P energy: -56.658 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -65.906 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -87.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -794.119155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.119155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.119155 (E_RNA) where: Base-Base interactions energy: -514.458 where: short stacking energy: -227.547 Base-Backbone interact. energy: -0.496 local terms energy: -279.165137 where: bonds (distance) C4'-P energy: -55.498 bonds (distance) P-C4' energy: -58.854 flat angles C4'-P-C4' energy: -66.424 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -66.103 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: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -752.578529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.578529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.578529 (E_RNA) where: Base-Base interactions energy: -505.221 where: short stacking energy: -216.071 Base-Backbone interact. energy: -2.132 local terms energy: -245.225397 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -60.213 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: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -699.413177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.413177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.413177 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -198.961 Base-Backbone interact. energy: 0.707 local terms energy: -267.824191 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -56.950 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: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -550.688890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.688890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.688890 (E_RNA) where: Base-Base interactions energy: -313.547 where: short stacking energy: -166.106 Base-Backbone interact. energy: -1.906 local terms energy: -235.236365 where: bonds (distance) C4'-P energy: -55.295 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -30.014 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: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -435.013611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.013611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.013611 (E_RNA) where: Base-Base interactions energy: -240.121 where: short stacking energy: -144.714 Base-Backbone interact. energy: -0.492 local terms energy: -194.400616 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -23.396 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: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -294.758588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.758588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.758588 (E_RNA) where: Base-Base interactions energy: -112.543 where: short stacking energy: -69.565 Base-Backbone interact. energy: 1.871 local terms energy: -184.086039 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -43.909 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: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -241.449474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.449474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.449474 (E_RNA) where: Base-Base interactions energy: -75.129 where: short stacking energy: -61.248 Base-Backbone interact. energy: -1.165 local terms energy: -165.155594 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: 11.927 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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -988.114973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.114973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.114973 (E_RNA) where: Base-Base interactions energy: -667.015 where: short stacking energy: -288.737 Base-Backbone interact. energy: 0.399 local terms energy: -321.499599 where: bonds (distance) C4'-P energy: -63.110 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -69.578 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -91.955 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: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -906.033795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.033795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.033795 (E_RNA) where: Base-Base interactions energy: -607.567 where: short stacking energy: -281.539 Base-Backbone interact. energy: 0.330 local terms energy: -298.796868 where: bonds (distance) C4'-P energy: -54.686 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -82.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -913.589602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.589602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.589602 (E_RNA) where: Base-Base interactions energy: -604.358 where: short stacking energy: -260.625 Base-Backbone interact. energy: -0.891 local terms energy: -308.340947 where: bonds (distance) C4'-P energy: -58.381 bonds (distance) P-C4' energy: -58.116 flat angles C4'-P-C4' energy: -62.256 flat angles P-C4'-P energy: -48.033 tors. eta vs tors. theta energy: -81.555 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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -796.070066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.070066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.070066 (E_RNA) where: Base-Base interactions energy: -514.555 where: short stacking energy: -233.865 Base-Backbone interact. energy: 0.756 local terms energy: -282.271183 where: bonds (distance) C4'-P energy: -53.383 bonds (distance) P-C4' energy: -61.566 flat angles C4'-P-C4' energy: -58.820 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -62.905 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: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -729.898326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.898326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.898326 (E_RNA) where: Base-Base interactions energy: -481.511 where: short stacking energy: -211.790 Base-Backbone interact. energy: 4.745 local terms energy: -253.132601 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -56.874 flat angles C4'-P-C4' energy: -65.269 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -699.772332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.772332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.772332 (E_RNA) where: Base-Base interactions energy: -449.239 where: short stacking energy: -211.761 Base-Backbone interact. energy: -0.828 local terms energy: -249.705472 where: bonds (distance) C4'-P energy: -59.127 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -558.207955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.207955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.207955 (E_RNA) where: Base-Base interactions energy: -350.255 where: short stacking energy: -176.974 Base-Backbone interact. energy: -1.536 local terms energy: -206.416091 where: bonds (distance) C4'-P energy: -55.004 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -35.312 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: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -436.693503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.693503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.693503 (E_RNA) where: Base-Base interactions energy: -221.537 where: short stacking energy: -130.559 Base-Backbone interact. energy: -1.261 local terms energy: -213.895548 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -26.551 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: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -254.571812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.571812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.571812 (E_RNA) where: Base-Base interactions energy: -107.350 where: short stacking energy: -94.751 Base-Backbone interact. energy: -1.450 local terms energy: -145.771577 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -21.370 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -242.673737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.673737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.673737 (E_RNA) where: Base-Base interactions energy: -72.396 where: short stacking energy: -57.020 Base-Backbone interact. energy: -0.970 local terms energy: -169.308130 where: bonds (distance) C4'-P energy: -62.031 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: 17.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -982.689735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.689735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.689735 (E_RNA) where: Base-Base interactions energy: -670.372 where: short stacking energy: -279.115 Base-Backbone interact. energy: -1.670 local terms energy: -310.647921 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -62.472 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -84.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -896.938750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.938750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.938750 (E_RNA) where: Base-Base interactions energy: -599.941 where: short stacking energy: -254.760 Base-Backbone interact. energy: -2.023 local terms energy: -294.974334 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -63.656 flat angles C4'-P-C4' energy: -62.044 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -72.704 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: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -894.042035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.042035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.042035 (E_RNA) where: Base-Base interactions energy: -600.927 where: short stacking energy: -270.719 Base-Backbone interact. energy: -1.551 local terms energy: -291.563874 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -84.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -754.317918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.317918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.317918 (E_RNA) where: Base-Base interactions energy: -479.294 where: short stacking energy: -238.693 Base-Backbone interact. energy: -0.346 local terms energy: -274.677626 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -63.017 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -770.745617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.745617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.745617 (E_RNA) where: Base-Base interactions energy: -510.098 where: short stacking energy: -216.909 Base-Backbone interact. energy: -0.958 local terms energy: -259.689473 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -67.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -683.463346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.463346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.463346 (E_RNA) where: Base-Base interactions energy: -424.508 where: short stacking energy: -209.303 Base-Backbone interact. energy: 0.264 local terms energy: -259.219426 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -582.521597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.521597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521597 (E_RNA) where: Base-Base interactions energy: -359.053 where: short stacking energy: -172.226 Base-Backbone interact. energy: 0.451 local terms energy: -223.919269 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -26.368 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: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -454.452147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.452147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.452147 (E_RNA) where: Base-Base interactions energy: -261.492 where: short stacking energy: -123.119 Base-Backbone interact. energy: -0.282 local terms energy: -192.678065 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -15.424 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: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -295.759347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.759347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.759347 (E_RNA) where: Base-Base interactions energy: -122.118 where: short stacking energy: -75.005 Base-Backbone interact. energy: 1.685 local terms energy: -175.326550 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -239.075888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.075888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.075888 (E_RNA) where: Base-Base interactions energy: -89.951 where: short stacking energy: -72.696 Base-Backbone interact. energy: -1.829 local terms energy: -147.296375 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: 12.243 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: 384 Temperature: 0.900000 Total energy: -982.856504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.856504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.856504 (E_RNA) where: Base-Base interactions energy: -665.289 where: short stacking energy: -272.350 Base-Backbone interact. energy: -2.403 local terms energy: -315.164303 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -62.007 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -88.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -908.564654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.564654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.564654 (E_RNA) where: Base-Base interactions energy: -607.161 where: short stacking energy: -268.754 Base-Backbone interact. energy: -0.901 local terms energy: -300.502293 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -66.353 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -70.370 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: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -917.497774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.497774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.497774 (E_RNA) where: Base-Base interactions energy: -615.353 where: short stacking energy: -278.148 Base-Backbone interact. energy: -0.983 local terms energy: -301.161890 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -70.894 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -86.305 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -773.229734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.229734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.229734 (E_RNA) where: Base-Base interactions energy: -514.050 where: short stacking energy: -248.708 Base-Backbone interact. energy: 1.376 local terms energy: -260.555581 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -65.149 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: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -778.484991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.484991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.484991 (E_RNA) where: Base-Base interactions energy: -509.406 where: short stacking energy: -232.162 Base-Backbone interact. energy: -2.875 local terms energy: -266.204148 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -64.783 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -64.895 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: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -679.585826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.585826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.585826 (E_RNA) where: Base-Base interactions energy: -443.825 where: short stacking energy: -211.342 Base-Backbone interact. energy: 3.459 local terms energy: -239.219891 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -49.479 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: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -585.632412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.632412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.632412 (E_RNA) where: Base-Base interactions energy: -364.029 where: short stacking energy: -175.745 Base-Backbone interact. energy: -1.011 local terms energy: -220.592083 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -39.319 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: 384 Temperature: 1.250000 Total energy: -449.954680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.954680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.954680 (E_RNA) where: Base-Base interactions energy: -257.705 where: short stacking energy: -140.816 Base-Backbone interact. energy: -1.067 local terms energy: -191.182242 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -284.099540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.099540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.099540 (E_RNA) where: Base-Base interactions energy: -113.968 where: short stacking energy: -72.373 Base-Backbone interact. energy: -1.073 local terms energy: -169.058447 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: 10.081 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -246.393506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.393506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.393506 (E_RNA) where: Base-Base interactions energy: -84.158 where: short stacking energy: -67.638 Base-Backbone interact. energy: -0.070 local terms energy: -162.165888 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: 9.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -984.188392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.188392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.188392 (E_RNA) where: Base-Base interactions energy: -659.326 where: short stacking energy: -275.532 Base-Backbone interact. energy: -1.672 local terms energy: -323.190811 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -59.512 flat angles C4'-P-C4' energy: -68.805 flat angles P-C4'-P energy: -49.727 tors. eta vs tors. theta energy: -88.362 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: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -928.257174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.257174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.257174 (E_RNA) where: Base-Base interactions energy: -612.973 where: short stacking energy: -267.252 Base-Backbone interact. energy: -2.462 local terms energy: -312.821636 where: bonds (distance) C4'-P energy: -61.394 bonds (distance) P-C4' energy: -66.059 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -82.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -904.422699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.422699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.422699 (E_RNA) where: Base-Base interactions energy: -590.135 where: short stacking energy: -282.731 Base-Backbone interact. energy: 1.200 local terms energy: -315.488568 where: bonds (distance) C4'-P energy: -60.306 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -76.023 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -80.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -739.430907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.430907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.430907 (E_RNA) where: Base-Base interactions energy: -478.772 where: short stacking energy: -211.244 Base-Backbone interact. energy: -0.857 local terms energy: -259.802224 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -62.179 flat angles P-C4'-P energy: -44.775 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -766.812183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.812183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.812183 (E_RNA) where: Base-Base interactions energy: -504.656 where: short stacking energy: -232.780 Base-Backbone interact. energy: 0.830 local terms energy: -262.986541 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -59.200 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -65.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -696.753593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.753593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.753593 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -212.349 Base-Backbone interact. energy: -1.661 local terms energy: -260.256637 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -43.510 tors. eta vs tors. theta energy: -56.557 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: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -572.523823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.523823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.523823 (E_RNA) where: Base-Base interactions energy: -354.189 where: short stacking energy: -180.353 Base-Backbone interact. energy: -0.804 local terms energy: -217.531291 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -42.927 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: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -460.437628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.437628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.437628 (E_RNA) where: Base-Base interactions energy: -260.488 where: short stacking energy: -143.536 Base-Backbone interact. energy: 4.886 local terms energy: -204.835610 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -267.895051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.895051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.895051 (E_RNA) where: Base-Base interactions energy: -114.410 where: short stacking energy: -87.617 Base-Backbone interact. energy: 1.161 local terms energy: -154.646846 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: 4.005 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: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -261.501260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.501260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.501260 (E_RNA) where: Base-Base interactions energy: -88.896 where: short stacking energy: -67.543 Base-Backbone interact. energy: -1.219 local terms energy: -171.386264 where: bonds (distance) C4'-P energy: -57.980 bonds (distance) P-C4' energy: -64.017 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -20.768 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: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -992.435402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.435402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.435402 (E_RNA) where: Base-Base interactions energy: -676.356 where: short stacking energy: -279.538 Base-Backbone interact. energy: -1.998 local terms energy: -314.081456 where: bonds (distance) C4'-P energy: -65.070 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -63.435 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -88.550 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -904.958239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.958239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.958239 (E_RNA) where: Base-Base interactions energy: -620.164 where: short stacking energy: -264.815 Base-Backbone interact. energy: -0.823 local terms energy: -283.971581 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -63.407 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -72.603 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: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -876.338180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.338180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.338180 (E_RNA) where: Base-Base interactions energy: -604.094 where: short stacking energy: -289.164 Base-Backbone interact. energy: -0.631 local terms energy: -271.613218 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -80.441 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: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -781.944203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.944203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.944203 (E_RNA) where: Base-Base interactions energy: -515.258 where: short stacking energy: -234.784 Base-Backbone interact. energy: -1.470 local terms energy: -265.216979 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -62.398 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: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -731.725583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.725583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.725583 (E_RNA) where: Base-Base interactions energy: -463.639 where: short stacking energy: -203.930 Base-Backbone interact. energy: -0.041 local terms energy: -268.045734 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -63.418 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -54.463 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: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -662.320624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.320624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.320624 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -196.437 Base-Backbone interact. energy: -0.896 local terms energy: -241.942552 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -63.615 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -29.243 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: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -554.783218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.783218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.783218 (E_RNA) where: Base-Base interactions energy: -336.635 where: short stacking energy: -164.533 Base-Backbone interact. energy: -1.670 local terms energy: -216.478854 where: bonds (distance) C4'-P energy: -58.748 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -28.499 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: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -438.616777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.616777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.616777 (E_RNA) where: Base-Base interactions energy: -251.765 where: short stacking energy: -133.962 Base-Backbone interact. energy: 0.381 local terms energy: -187.232021 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -270.889949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.889949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.889949 (E_RNA) where: Base-Base interactions energy: -93.366 where: short stacking energy: -90.062 Base-Backbone interact. energy: 0.837 local terms energy: -178.361253 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -231.228290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.228290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.228290 (E_RNA) where: Base-Base interactions energy: -83.859 where: short stacking energy: -59.353 Base-Backbone interact. energy: -0.083 local terms energy: -147.286175 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: 13.476 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: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -982.879173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.879173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.879173 (E_RNA) where: Base-Base interactions energy: -687.008 where: short stacking energy: -286.018 Base-Backbone interact. energy: 2.180 local terms energy: -298.050410 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -67.208 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -84.529 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: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -916.076711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.076711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.076711 (E_RNA) where: Base-Base interactions energy: -617.569 where: short stacking energy: -281.122 Base-Backbone interact. energy: 0.008 local terms energy: -298.515040 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -61.499 flat angles C4'-P-C4' energy: -59.186 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -79.008 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: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -857.114448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.114448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.114448 (E_RNA) where: Base-Base interactions energy: -576.019 where: short stacking energy: -245.851 Base-Backbone interact. energy: -0.553 local terms energy: -280.542168 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -62.705 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -59.715 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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -759.858474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.858474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.858474 (E_RNA) where: Base-Base interactions energy: -494.931 where: short stacking energy: -245.050 Base-Backbone interact. energy: -0.461 local terms energy: -264.466345 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -62.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -749.479023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.479023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.479023 (E_RNA) where: Base-Base interactions energy: -500.698 where: short stacking energy: -225.143 Base-Backbone interact. energy: -2.422 local terms energy: -246.359746 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -60.476 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: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -660.391977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.391977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.391977 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -198.445 Base-Backbone interact. energy: -1.035 local terms energy: -230.458450 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -60.565 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -50.033 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -560.543196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.543196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.543196 (E_RNA) where: Base-Base interactions energy: -338.501 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.998 local terms energy: -221.044687 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -59.375 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -38.156 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: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -466.287360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.287360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.287360 (E_RNA) where: Base-Base interactions energy: -287.102 where: short stacking energy: -146.126 Base-Backbone interact. energy: 2.535 local terms energy: -181.720737 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -31.098 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: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -263.625929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.625929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.625929 (E_RNA) where: Base-Base interactions energy: -103.228 where: short stacking energy: -81.720 Base-Backbone interact. energy: 5.046 local terms energy: -165.444294 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: 15.970 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: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -259.200539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.200539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.200539 (E_RNA) where: Base-Base interactions energy: -99.912 where: short stacking energy: -67.655 Base-Backbone interact. energy: -1.271 local terms energy: -158.017614 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -21.114 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: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -992.651688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.651688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.651688 (E_RNA) where: Base-Base interactions energy: -675.781 where: short stacking energy: -298.861 Base-Backbone interact. energy: -2.532 local terms energy: -314.338324 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -68.980 flat angles P-C4'-P energy: -46.850 tors. eta vs tors. theta energy: -87.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -897.003008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.003008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.003008 (E_RNA) where: Base-Base interactions energy: -591.673 where: short stacking energy: -267.739 Base-Backbone interact. energy: -0.645 local terms energy: -304.685732 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -65.195 flat angles C4'-P-C4' energy: -67.991 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -78.870 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: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -875.320629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.320629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.320629 (E_RNA) where: Base-Base interactions energy: -590.493 where: short stacking energy: -267.362 Base-Backbone interact. energy: -0.417 local terms energy: -284.410044 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -57.489 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -74.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -766.812172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.812172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.812172 (E_RNA) where: Base-Base interactions energy: -514.368 where: short stacking energy: -240.015 Base-Backbone interact. energy: -0.671 local terms energy: -251.772876 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -65.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -716.715889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.715889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.715889 (E_RNA) where: Base-Base interactions energy: -457.368 where: short stacking energy: -208.608 Base-Backbone interact. energy: -1.492 local terms energy: -257.856112 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -58.229 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: 388 Temperature: 1.150000 Total energy: -689.767985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.767985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.767985 (E_RNA) where: Base-Base interactions energy: -445.572 where: short stacking energy: -209.270 Base-Backbone interact. energy: 1.814 local terms energy: -246.009761 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -56.224 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -570.250214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.250214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.250214 (E_RNA) where: Base-Base interactions energy: -368.751 where: short stacking energy: -156.299 Base-Backbone interact. energy: -1.470 local terms energy: -200.029407 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -21.378 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: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -438.396335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.396335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.396335 (E_RNA) where: Base-Base interactions energy: -226.367 where: short stacking energy: -126.757 Base-Backbone interact. energy: -1.548 local terms energy: -210.481489 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -29.728 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: 388 Temperature: 1.300000 Total energy: -262.036278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.036278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.036278 (E_RNA) where: Base-Base interactions energy: -101.531 where: short stacking energy: -85.870 Base-Backbone interact. energy: 2.173 local terms energy: -162.677729 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -4.806 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: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -236.988031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.988031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.988031 (E_RNA) where: Base-Base interactions energy: -85.321 where: short stacking energy: -73.987 Base-Backbone interact. energy: 0.386 local terms energy: -152.052464 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: 9.557 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: 389 Temperature: 0.900000 Total energy: -999.140242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.140242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.140242 (E_RNA) where: Base-Base interactions energy: -680.388 where: short stacking energy: -297.835 Base-Backbone interact. energy: -2.111 local terms energy: -316.641229 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -72.118 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -87.281 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: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -886.747185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.747185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.747185 (E_RNA) where: Base-Base interactions energy: -590.191 where: short stacking energy: -253.195 Base-Backbone interact. energy: -2.146 local terms energy: -294.410177 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -69.694 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -72.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -904.980162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.980162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.980162 (E_RNA) where: Base-Base interactions energy: -601.467 where: short stacking energy: -279.806 Base-Backbone interact. energy: -1.646 local terms energy: -301.867525 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -61.661 flat angles C4'-P-C4' energy: -61.364 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -86.009 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: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -759.612330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.612330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.612330 (E_RNA) where: Base-Base interactions energy: -480.670 where: short stacking energy: -231.406 Base-Backbone interact. energy: -0.463 local terms energy: -278.480132 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -69.227 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: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -743.800272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.800272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.800272 (E_RNA) where: Base-Base interactions energy: -482.134 where: short stacking energy: -234.984 Base-Backbone interact. energy: -1.687 local terms energy: -259.979974 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -692.874179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.874179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.874179 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -194.576 Base-Backbone interact. energy: -1.009 local terms energy: -250.115677 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -46.834 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: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -538.030034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.030034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.030034 (E_RNA) where: Base-Base interactions energy: -334.619 where: short stacking energy: -147.792 Base-Backbone interact. energy: -0.999 local terms energy: -202.412356 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -420.109275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.109275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.109275 (E_RNA) where: Base-Base interactions energy: -224.653 where: short stacking energy: -131.727 Base-Backbone interact. energy: -0.820 local terms energy: -194.635591 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -33.258 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: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -268.217746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.217746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.217746 (E_RNA) where: Base-Base interactions energy: -78.502 where: short stacking energy: -78.925 Base-Backbone interact. energy: -3.887 local terms energy: -185.828860 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -6.560 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: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -224.464343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.464343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.464343 (E_RNA) where: Base-Base interactions energy: -62.850 where: short stacking energy: -57.292 Base-Backbone interact. energy: 1.238 local terms energy: -162.851798 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: 14.839 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: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -979.933354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.933354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.933354 (E_RNA) where: Base-Base interactions energy: -664.089 where: short stacking energy: -278.033 Base-Backbone interact. energy: -2.801 local terms energy: -313.043744 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -65.407 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -91.926 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: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -935.133492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.133492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.133492 (E_RNA) where: Base-Base interactions energy: -630.854 where: short stacking energy: -273.575 Base-Backbone interact. energy: 3.432 local terms energy: -307.711337 where: bonds (distance) C4'-P energy: -63.267 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -66.190 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -77.014 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: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -905.529683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.529683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.529683 (E_RNA) where: Base-Base interactions energy: -600.088 where: short stacking energy: -278.163 Base-Backbone interact. energy: -0.257 local terms energy: -305.185420 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -62.415 flat angles C4'-P-C4' energy: -66.485 flat angles P-C4'-P energy: -44.180 tors. eta vs tors. theta energy: -81.616 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: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -755.644785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.644785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.644785 (E_RNA) where: Base-Base interactions energy: -481.316 where: short stacking energy: -241.563 Base-Backbone interact. energy: 0.910 local terms energy: -275.238727 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -68.022 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -63.564 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: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -716.186314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.186314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.186314 (E_RNA) where: Base-Base interactions energy: -460.516 where: short stacking energy: -218.528 Base-Backbone interact. energy: -0.258 local terms energy: -255.412524 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -43.885 tors. eta vs tors. theta energy: -54.434 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: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -719.962254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.962254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.962254 (E_RNA) where: Base-Base interactions energy: -461.632 where: short stacking energy: -206.329 Base-Backbone interact. energy: -0.393 local terms energy: -257.937288 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -62.346 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -55.258 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: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -527.319726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.319726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.319726 (E_RNA) where: Base-Base interactions energy: -325.670 where: short stacking energy: -166.714 Base-Backbone interact. energy: 0.823 local terms energy: -202.472904 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -59.600 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -438.309952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.309952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.309952 (E_RNA) where: Base-Base interactions energy: -224.997 where: short stacking energy: -125.751 Base-Backbone interact. energy: -0.466 local terms energy: -212.846629 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -59.270 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -15.028 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: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -262.423653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.423653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.423653 (E_RNA) where: Base-Base interactions energy: -84.605 where: short stacking energy: -78.945 Base-Backbone interact. energy: -1.519 local terms energy: -176.299559 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: 10.503 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: 390 Temperature: 1.350000 Total energy: -248.460940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.460940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.460940 (E_RNA) where: Base-Base interactions energy: -94.438 where: short stacking energy: -83.985 Base-Backbone interact. energy: -1.683 local terms energy: -152.340357 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: 6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -989.648611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.648611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.648611 (E_RNA) where: Base-Base interactions energy: -675.288 where: short stacking energy: -288.212 Base-Backbone interact. energy: -2.570 local terms energy: -311.790561 where: bonds (distance) C4'-P energy: -61.073 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -68.504 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -87.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -896.504514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.504514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.504514 (E_RNA) where: Base-Base interactions energy: -612.327 where: short stacking energy: -257.853 Base-Backbone interact. energy: -0.469 local terms energy: -283.708609 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -77.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -912.503709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.503709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.503709 (E_RNA) where: Base-Base interactions energy: -623.735 where: short stacking energy: -281.798 Base-Backbone interact. energy: -1.221 local terms energy: -287.547915 where: bonds (distance) C4'-P energy: -55.297 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -82.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -776.941564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.941564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.941564 (E_RNA) where: Base-Base interactions energy: -492.136 where: short stacking energy: -235.180 Base-Backbone interact. energy: -0.821 local terms energy: -283.984415 where: bonds (distance) C4'-P energy: -61.852 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -60.808 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -64.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -717.038342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.038342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.038342 (E_RNA) where: Base-Base interactions energy: -456.103 where: short stacking energy: -213.256 Base-Backbone interact. energy: -1.353 local terms energy: -259.582140 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -65.874 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: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -701.577123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.577123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.577123 (E_RNA) where: Base-Base interactions energy: -448.301 where: short stacking energy: -201.162 Base-Backbone interact. energy: -0.564 local terms energy: -252.712728 where: bonds (distance) C4'-P energy: -55.731 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -58.687 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: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -500.678067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.678067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.678067 (E_RNA) where: Base-Base interactions energy: -293.247 where: short stacking energy: -138.770 Base-Backbone interact. energy: -1.797 local terms energy: -205.634096 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -53.813 flat angles C4'-P-C4' energy: -69.532 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -25.667 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: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -425.248367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.248367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.248367 (E_RNA) where: Base-Base interactions energy: -216.187 where: short stacking energy: -112.575 Base-Backbone interact. energy: -0.034 local terms energy: -209.027453 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -245.228384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.228384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.228384 (E_RNA) where: Base-Base interactions energy: -81.834 where: short stacking energy: -77.788 Base-Backbone interact. energy: 0.245 local terms energy: -163.639598 where: bonds (distance) C4'-P energy: -58.372 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: 2.890 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: 391 Temperature: 1.350000 Total energy: -299.676243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.676243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.676243 (E_RNA) where: Base-Base interactions energy: -136.298 where: short stacking energy: -77.905 Base-Backbone interact. energy: -0.523 local terms energy: -162.855544 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -1.772 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -977.934926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.934926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.934926 (E_RNA) where: Base-Base interactions energy: -680.512 where: short stacking energy: -288.191 Base-Backbone interact. energy: -1.624 local terms energy: -295.798985 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -65.270 flat angles P-C4'-P energy: -41.409 tors. eta vs tors. theta energy: -85.846 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: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -891.869846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.869846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.869846 (E_RNA) where: Base-Base interactions energy: -588.911 where: short stacking energy: -263.066 Base-Backbone interact. energy: -0.204 local terms energy: -302.754266 where: bonds (distance) C4'-P energy: -57.046 bonds (distance) P-C4' energy: -62.332 flat angles C4'-P-C4' energy: -61.919 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -77.644 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: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -905.367206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.367206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.367206 (E_RNA) where: Base-Base interactions energy: -603.873 where: short stacking energy: -273.818 Base-Backbone interact. energy: -1.321 local terms energy: -300.172988 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -57.107 flat angles C4'-P-C4' energy: -66.147 flat angles P-C4'-P energy: -45.511 tors. eta vs tors. theta energy: -84.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -758.249424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.249424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.249424 (E_RNA) where: Base-Base interactions energy: -485.796 where: short stacking energy: -231.109 Base-Backbone interact. energy: -0.480 local terms energy: -271.973211 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -63.296 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -61.140 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -749.872694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.872694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.872694 (E_RNA) where: Base-Base interactions energy: -485.991 where: short stacking energy: -239.995 Base-Backbone interact. energy: -0.903 local terms energy: -262.978767 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -68.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -679.648897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.648897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.648897 (E_RNA) where: Base-Base interactions energy: -444.289 where: short stacking energy: -202.271 Base-Backbone interact. energy: -1.236 local terms energy: -234.123736 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -49.903 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: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -500.014169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.014169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.014169 (E_RNA) where: Base-Base interactions energy: -300.135 where: short stacking energy: -146.864 Base-Backbone interact. energy: 0.007 local terms energy: -199.885874 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -407.876880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.876880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.876880 (E_RNA) where: Base-Base interactions energy: -227.411 where: short stacking energy: -127.337 Base-Backbone interact. energy: -0.126 local terms energy: -180.339872 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -271.330430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.330430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.330430 (E_RNA) where: Base-Base interactions energy: -99.411 where: short stacking energy: -90.767 Base-Backbone interact. energy: -2.213 local terms energy: -169.706402 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -6.031 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: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -245.336143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.336143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.336143 (E_RNA) where: Base-Base interactions energy: -96.931 where: short stacking energy: -74.995 Base-Backbone interact. energy: -0.802 local terms energy: -147.603086 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: 2.710 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -979.081772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.081772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.081772 (E_RNA) where: Base-Base interactions energy: -658.100 where: short stacking energy: -283.497 Base-Backbone interact. energy: -2.485 local terms energy: -318.497015 where: bonds (distance) C4'-P energy: -59.261 bonds (distance) P-C4' energy: -63.701 flat angles C4'-P-C4' energy: -65.779 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -90.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -919.681072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.681072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.681072 (E_RNA) where: Base-Base interactions energy: -630.891 where: short stacking energy: -302.093 Base-Backbone interact. energy: 0.178 local terms energy: -288.967965 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -48.758 tors. eta vs tors. theta energy: -89.553 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: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -894.173077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.173077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.173077 (E_RNA) where: Base-Base interactions energy: -601.336 where: short stacking energy: -270.136 Base-Backbone interact. energy: -0.670 local terms energy: -292.167259 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -58.942 flat angles C4'-P-C4' energy: -61.783 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -77.338 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: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -768.628149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.628149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.628149 (E_RNA) where: Base-Base interactions energy: -492.300 where: short stacking energy: -228.380 Base-Backbone interact. energy: -0.603 local terms energy: -275.725394 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -68.893 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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -750.347649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.347649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.347649 (E_RNA) where: Base-Base interactions energy: -479.334 where: short stacking energy: -233.612 Base-Backbone interact. energy: -1.003 local terms energy: -270.010888 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -60.404 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -64.505 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: 393 Temperature: 1.150000 Total energy: -644.731977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.731977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.731977 (E_RNA) where: Base-Base interactions energy: -408.972 where: short stacking energy: -188.335 Base-Backbone interact. energy: -0.472 local terms energy: -235.288036 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -37.644 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: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -533.483675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.483675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.483675 (E_RNA) where: Base-Base interactions energy: -334.356 where: short stacking energy: -164.552 Base-Backbone interact. energy: 1.205 local terms energy: -200.333272 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -428.891882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.891882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.891882 (E_RNA) where: Base-Base interactions energy: -236.570 where: short stacking energy: -136.544 Base-Backbone interact. energy: -0.874 local terms energy: -191.448103 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -11.494 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: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -253.078701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.078701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.078701 (E_RNA) where: Base-Base interactions energy: -73.417 where: short stacking energy: -60.825 Base-Backbone interact. energy: -0.458 local terms energy: -179.204201 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -60.306 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: 9.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -266.888346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.888346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.888346 (E_RNA) where: Base-Base interactions energy: -107.664 where: short stacking energy: -67.015 Base-Backbone interact. energy: -0.189 local terms energy: -159.035001 where: bonds (distance) C4'-P energy: -50.389 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: 11.610 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -999.527959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.527959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.527959 (E_RNA) where: Base-Base interactions energy: -676.799 where: short stacking energy: -296.071 Base-Backbone interact. energy: -1.008 local terms energy: -321.721199 where: bonds (distance) C4'-P energy: -60.417 bonds (distance) P-C4' energy: -58.286 flat angles C4'-P-C4' energy: -66.286 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -91.816 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: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -908.272613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.272613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.272613 (E_RNA) where: Base-Base interactions energy: -598.293 where: short stacking energy: -243.073 Base-Backbone interact. energy: -1.385 local terms energy: -308.595129 where: bonds (distance) C4'-P energy: -63.946 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -70.226 flat angles P-C4'-P energy: -47.605 tors. eta vs tors. theta energy: -76.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -847.278560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.278560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.278560 (E_RNA) where: Base-Base interactions energy: -561.583 where: short stacking energy: -254.078 Base-Backbone interact. energy: -0.163 local terms energy: -285.532957 where: bonds (distance) C4'-P energy: -56.417 bonds (distance) P-C4' energy: -64.195 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -46.749 tors. eta vs tors. theta energy: -66.669 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: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -784.838362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.838362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.838362 (E_RNA) where: Base-Base interactions energy: -487.305 where: short stacking energy: -241.670 Base-Backbone interact. energy: -0.433 local terms energy: -297.100824 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -59.565 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -46.452 tors. eta vs tors. theta energy: -71.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -761.892774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.892774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.892774 (E_RNA) where: Base-Base interactions energy: -501.508 where: short stacking energy: -244.916 Base-Backbone interact. energy: -0.370 local terms energy: -260.014788 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -68.903 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: 394 Temperature: 1.150000 Total energy: -673.278070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.278070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.278070 (E_RNA) where: Base-Base interactions energy: -424.096 where: short stacking energy: -179.246 Base-Backbone interact. energy: -0.652 local terms energy: -248.529737 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -46.040 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: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -582.425517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.425517 (E_RNA) where: Base-Base interactions energy: -374.333 where: short stacking energy: -172.968 Base-Backbone interact. energy: -0.428 local terms energy: -207.664220 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -41.734 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: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -397.860695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.860695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.860695 (E_RNA) where: Base-Base interactions energy: -214.497 where: short stacking energy: -130.254 Base-Backbone interact. energy: -1.767 local terms energy: -181.597117 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -21.578 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: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -280.631928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.631928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.631928 (E_RNA) where: Base-Base interactions energy: -119.431 where: short stacking energy: -72.775 Base-Backbone interact. energy: -1.478 local terms energy: -159.722530 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -23.208 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -236.369404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.369404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.369404 (E_RNA) where: Base-Base interactions energy: -94.417 where: short stacking energy: -77.227 Base-Backbone interact. energy: -1.126 local terms energy: -140.826659 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: 10.678 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: 395 Temperature: 0.900000 Total energy: -974.560338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.560338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.560338 (E_RNA) where: Base-Base interactions energy: -670.436 where: short stacking energy: -293.713 Base-Backbone interact. energy: -1.592 local terms energy: -302.532203 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -65.519 flat angles C4'-P-C4' energy: -66.589 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -84.995 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: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -895.390811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.390811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.390811 (E_RNA) where: Base-Base interactions energy: -601.099 where: short stacking energy: -275.019 Base-Backbone interact. energy: -0.312 local terms energy: -293.979962 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -61.362 flat angles C4'-P-C4' energy: -63.045 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -72.728 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: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -881.086803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.086803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.086803 (E_RNA) where: Base-Base interactions energy: -580.022 where: short stacking energy: -259.284 Base-Backbone interact. energy: -0.425 local terms energy: -300.639219 where: bonds (distance) C4'-P energy: -54.752 bonds (distance) P-C4' energy: -56.063 flat angles C4'-P-C4' energy: -65.767 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -85.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -778.987236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.987236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.987236 (E_RNA) where: Base-Base interactions energy: -494.072 where: short stacking energy: -255.979 Base-Backbone interact. energy: 0.377 local terms energy: -285.291777 where: bonds (distance) C4'-P energy: -60.241 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -65.187 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -73.360 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: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -734.399455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.399455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.399455 (E_RNA) where: Base-Base interactions energy: -494.576 where: short stacking energy: -234.882 Base-Backbone interact. energy: 0.060 local terms energy: -239.883275 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -66.477 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: 395 Temperature: 1.150000 Total energy: -641.349441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.349441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.349441 (E_RNA) where: Base-Base interactions energy: -405.678 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.656 local terms energy: -235.015082 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -564.895438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.895438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.895438 (E_RNA) where: Base-Base interactions energy: -344.147 where: short stacking energy: -150.039 Base-Backbone interact. energy: -2.725 local terms energy: -218.023633 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -38.690 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: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -342.149134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.149134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.149134 (E_RNA) where: Base-Base interactions energy: -167.210 where: short stacking energy: -107.640 Base-Backbone interact. energy: -2.927 local terms energy: -172.011917 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -4.686 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: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -260.234940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.234940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.234940 (E_RNA) where: Base-Base interactions energy: -82.056 where: short stacking energy: -67.811 Base-Backbone interact. energy: 0.533 local terms energy: -178.711948 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: 7.703 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: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -239.116436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.116436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.116436 (E_RNA) where: Base-Base interactions energy: -89.316 where: short stacking energy: -71.264 Base-Backbone interact. energy: 2.693 local terms energy: -152.492872 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -985.090027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.090027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.090027 (E_RNA) where: Base-Base interactions energy: -671.643 where: short stacking energy: -298.406 Base-Backbone interact. energy: -1.671 local terms energy: -311.776503 where: bonds (distance) C4'-P energy: -61.969 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -68.809 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -88.924 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: 396 Temperature: 0.950000 Total energy: -883.431469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.431469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.431469 (E_RNA) where: Base-Base interactions energy: -590.243 where: short stacking energy: -254.292 Base-Backbone interact. energy: -2.449 local terms energy: -290.739232 where: bonds (distance) C4'-P energy: -57.084 bonds (distance) P-C4' energy: -67.478 flat angles C4'-P-C4' energy: -59.546 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -75.862 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: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -902.072053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.072053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.072053 (E_RNA) where: Base-Base interactions energy: -597.966 where: short stacking energy: -261.577 Base-Backbone interact. energy: -0.207 local terms energy: -303.898810 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -63.150 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -81.908 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: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -790.509668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.509668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.509668 (E_RNA) where: Base-Base interactions energy: -505.243 where: short stacking energy: -259.887 Base-Backbone interact. energy: -0.551 local terms energy: -284.716243 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -61.223 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -76.687 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -747.295951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.295951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.295951 (E_RNA) where: Base-Base interactions energy: -481.418 where: short stacking energy: -188.843 Base-Backbone interact. energy: -0.098 local terms energy: -265.779947 where: bonds (distance) C4'-P energy: -64.955 bonds (distance) P-C4' energy: -56.654 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -52.118 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: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -674.468187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.468187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.468187 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -215.833 Base-Backbone interact. energy: -0.585 local terms energy: -235.692284 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -55.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -587.623237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.623237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.623237 (E_RNA) where: Base-Base interactions energy: -355.763 where: short stacking energy: -181.037 Base-Backbone interact. energy: -1.619 local terms energy: -230.240813 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -41.885 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: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -349.496507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.496507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.496507 (E_RNA) where: Base-Base interactions energy: -148.286 where: short stacking energy: -98.624 Base-Backbone interact. energy: 2.974 local terms energy: -204.184356 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -65.541 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: 1.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -253.450553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.450553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.450553 (E_RNA) where: Base-Base interactions energy: -93.642 where: short stacking energy: -80.122 Base-Backbone interact. energy: 1.668 local terms energy: -161.476823 where: bonds (distance) C4'-P energy: -52.871 bonds (distance) P-C4' energy: -58.298 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: 2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -260.242179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.242179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.242179 (E_RNA) where: Base-Base interactions energy: -86.496 where: short stacking energy: -65.557 Base-Backbone interact. energy: 3.603 local terms energy: -177.349178 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -62.756 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: 9.438 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: 397 Temperature: 0.900000 Total energy: -980.323560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.323560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.323560 (E_RNA) where: Base-Base interactions energy: -668.466 where: short stacking energy: -291.803 Base-Backbone interact. energy: -1.756 local terms energy: -310.101552 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -52.808 flat angles C4'-P-C4' energy: -70.523 flat angles P-C4'-P energy: -47.092 tors. eta vs tors. theta energy: -87.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -891.529086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.529086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.529086 (E_RNA) where: Base-Base interactions energy: -593.520 where: short stacking energy: -254.238 Base-Backbone interact. energy: -1.268 local terms energy: -296.741069 where: bonds (distance) C4'-P energy: -56.427 bonds (distance) P-C4' energy: -62.081 flat angles C4'-P-C4' energy: -65.826 flat angles P-C4'-P energy: -45.966 tors. eta vs tors. theta energy: -66.441 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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -920.632961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.632961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.632961 (E_RNA) where: Base-Base interactions energy: -620.818 where: short stacking energy: -273.489 Base-Backbone interact. energy: -0.193 local terms energy: -299.622013 where: bonds (distance) C4'-P energy: -55.743 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -59.411 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -85.875 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: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -789.086930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.086930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.086930 (E_RNA) where: Base-Base interactions energy: -510.970 where: short stacking energy: -241.143 Base-Backbone interact. energy: -0.627 local terms energy: -277.490316 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -62.897 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -72.081 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: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -755.614396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.614396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.614396 (E_RNA) where: Base-Base interactions energy: -514.518 where: short stacking energy: -219.034 Base-Backbone interact. energy: -0.934 local terms energy: -240.162117 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -57.454 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: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -708.961611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.961611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.961611 (E_RNA) where: Base-Base interactions energy: -461.869 where: short stacking energy: -216.236 Base-Backbone interact. energy: -0.881 local terms energy: -246.211512 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -58.524 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: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -593.113145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.113145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.113145 (E_RNA) where: Base-Base interactions energy: -383.012 where: short stacking energy: -183.021 Base-Backbone interact. energy: 1.624 local terms energy: -211.724573 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -48.817 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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -412.615335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.615335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.615335 (E_RNA) where: Base-Base interactions energy: -204.919 where: short stacking energy: -117.626 Base-Backbone interact. energy: -0.015 local terms energy: -207.681385 where: bonds (distance) C4'-P energy: -57.298 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -18.616 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: 397 Temperature: 1.300000 Total energy: -257.004953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.004953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.004953 (E_RNA) where: Base-Base interactions energy: -92.874 where: short stacking energy: -67.192 Base-Backbone interact. energy: 2.117 local terms energy: -166.247474 where: bonds (distance) C4'-P energy: -58.490 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: 2.005 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: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -247.329907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.329907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.329907 (E_RNA) where: Base-Base interactions energy: -91.089 where: short stacking energy: -82.263 Base-Backbone interact. energy: 3.494 local terms energy: -159.735772 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: 4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -976.927103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.927103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.927103 (E_RNA) where: Base-Base interactions energy: -659.622 where: short stacking energy: -282.935 Base-Backbone interact. energy: -1.271 local terms energy: -316.033635 where: bonds (distance) C4'-P energy: -59.702 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -64.212 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -91.475 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: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -885.670625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.670625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.670625 (E_RNA) where: Base-Base interactions energy: -603.683 where: short stacking energy: -272.685 Base-Backbone interact. energy: -2.030 local terms energy: -279.958329 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -66.376 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -78.516 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: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -901.042497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.042497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.042497 (E_RNA) where: Base-Base interactions energy: -612.336 where: short stacking energy: -274.539 Base-Backbone interact. energy: 2.311 local terms energy: -291.017234 where: bonds (distance) C4'-P energy: -56.344 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -68.758 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -78.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -781.052288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.052288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.052288 (E_RNA) where: Base-Base interactions energy: -515.563 where: short stacking energy: -238.069 Base-Backbone interact. energy: 0.734 local terms energy: -266.223178 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -68.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -775.188613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.188613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.188613 (E_RNA) where: Base-Base interactions energy: -501.372 where: short stacking energy: -225.485 Base-Backbone interact. energy: -2.030 local terms energy: -271.786621 where: bonds (distance) C4'-P energy: -64.864 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -58.713 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -66.249 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: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -671.208622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.208622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.208622 (E_RNA) where: Base-Base interactions energy: -447.658 where: short stacking energy: -204.958 Base-Backbone interact. energy: 0.427 local terms energy: -223.977980 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -44.287 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: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -622.556828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.556828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.556828 (E_RNA) where: Base-Base interactions energy: -386.069 where: short stacking energy: -185.894 Base-Backbone interact. energy: -1.937 local terms energy: -234.551358 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -40.223 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: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -458.841001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.841001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.841001 (E_RNA) where: Base-Base interactions energy: -267.901 where: short stacking energy: -147.947 Base-Backbone interact. energy: 3.930 local terms energy: -194.870072 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -262.998430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.998430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.998430 (E_RNA) where: Base-Base interactions energy: -95.236 where: short stacking energy: -88.849 Base-Backbone interact. energy: -0.616 local terms energy: -167.146208 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -3.198 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: 398 Temperature: 1.350000 Total energy: -231.120045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.120045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.120045 (E_RNA) where: Base-Base interactions energy: -83.220 where: short stacking energy: -70.367 Base-Backbone interact. energy: 0.184 local terms energy: -148.084684 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: 12.771 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -974.788103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.788103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.788103 (E_RNA) where: Base-Base interactions energy: -667.165 where: short stacking energy: -285.253 Base-Backbone interact. energy: -1.258 local terms energy: -306.364357 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -64.547 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -92.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -919.912267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.912267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.912267 (E_RNA) where: Base-Base interactions energy: -624.561 where: short stacking energy: -265.713 Base-Backbone interact. energy: -0.889 local terms energy: -294.462443 where: bonds (distance) C4'-P energy: -58.396 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -62.912 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -86.420 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: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -871.815095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.815095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.815095 (E_RNA) where: Base-Base interactions energy: -585.914 where: short stacking energy: -257.316 Base-Backbone interact. energy: -1.170 local terms energy: -284.731844 where: bonds (distance) C4'-P energy: -59.198 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -72.937 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -819.863642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.863642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.863642 (E_RNA) where: Base-Base interactions energy: -541.319 where: short stacking energy: -250.130 Base-Backbone interact. energy: 0.058 local terms energy: -278.602874 where: bonds (distance) C4'-P energy: -58.943 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -72.012 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: 399 Temperature: 1.100000 Total energy: -749.302191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.302191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.302191 (E_RNA) where: Base-Base interactions energy: -485.451 where: short stacking energy: -228.623 Base-Backbone interact. energy: 0.442 local terms energy: -264.293213 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -64.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -709.984221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.984221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.984221 (E_RNA) where: Base-Base interactions energy: -469.425 where: short stacking energy: -216.195 Base-Backbone interact. energy: -0.429 local terms energy: -240.130418 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -56.188 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: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -642.249241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.249241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.249241 (E_RNA) where: Base-Base interactions energy: -409.790 where: short stacking energy: -198.249 Base-Backbone interact. energy: 2.293 local terms energy: -234.752336 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -51.219 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -451.482545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.482545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.482545 (E_RNA) where: Base-Base interactions energy: -257.823 where: short stacking energy: -125.073 Base-Backbone interact. energy: -1.166 local terms energy: -192.492930 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -11.206 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: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -253.900913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.900913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.900913 (E_RNA) where: Base-Base interactions energy: -104.676 where: short stacking energy: -79.195 Base-Backbone interact. energy: 7.528 local terms energy: -156.752691 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: 9.109 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: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -246.859618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.859618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.859618 (E_RNA) where: Base-Base interactions energy: -88.711 where: short stacking energy: -66.731 Base-Backbone interact. energy: -0.958 local terms energy: -157.190862 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -56.687 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -18.740 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: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -969.167658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.167658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.167658 (E_RNA) where: Base-Base interactions energy: -657.528 where: short stacking energy: -293.255 Base-Backbone interact. energy: -2.145 local terms energy: -309.494655 where: bonds (distance) C4'-P energy: -59.828 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -69.540 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -83.998 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: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -923.910302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.910302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.910302 (E_RNA) where: Base-Base interactions energy: -621.716 where: short stacking energy: -277.710 Base-Backbone interact. energy: -1.297 local terms energy: -300.896462 where: bonds (distance) C4'-P energy: -55.211 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -49.474 tors. eta vs tors. theta energy: -86.020 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: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -890.765800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.765800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.765800 (E_RNA) where: Base-Base interactions energy: -605.300 where: short stacking energy: -261.683 Base-Backbone interact. energy: -0.465 local terms energy: -285.000955 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -63.101 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -74.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -834.425515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.425515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.425515 (E_RNA) where: Base-Base interactions energy: -542.944 where: short stacking energy: -294.754 Base-Backbone interact. energy: -0.150 local terms energy: -291.331964 where: bonds (distance) C4'-P energy: -56.390 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -46.149 tors. eta vs tors. theta energy: -85.267 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: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -729.552802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.552802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.552802 (E_RNA) where: Base-Base interactions energy: -469.656 where: short stacking energy: -210.162 Base-Backbone interact. energy: -0.872 local terms energy: -259.024151 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -58.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -721.190816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.190816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.190816 (E_RNA) where: Base-Base interactions energy: -461.439 where: short stacking energy: -200.273 Base-Backbone interact. energy: -0.886 local terms energy: -258.865908 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -56.231 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: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -610.985745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.985745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.985745 (E_RNA) where: Base-Base interactions energy: -366.284 where: short stacking energy: -176.455 Base-Backbone interact. energy: 0.100 local terms energy: -244.802019 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -55.005 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -468.555149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.555149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.555149 (E_RNA) where: Base-Base interactions energy: -265.512 where: short stacking energy: -142.525 Base-Backbone interact. energy: -0.119 local terms energy: -202.924876 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -22.600 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: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -272.369355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.369355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.369355 (E_RNA) where: Base-Base interactions energy: -107.674 where: short stacking energy: -84.958 Base-Backbone interact. energy: -0.827 local terms energy: -163.868017 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -25.030 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -264.272914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.272914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.272914 (E_RNA) where: Base-Base interactions energy: -122.853 where: short stacking energy: -90.107 Base-Backbone interact. energy: -1.250 local terms energy: -140.169649 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: 8.480 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: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -972.787379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.787379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.787379 (E_RNA) where: Base-Base interactions energy: -652.611 where: short stacking energy: -282.407 Base-Backbone interact. energy: -0.393 local terms energy: -319.782807 where: bonds (distance) C4'-P energy: -61.476 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -61.331 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -93.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -930.451816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.451816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.451816 (E_RNA) where: Base-Base interactions energy: -616.081 where: short stacking energy: -281.451 Base-Backbone interact. energy: -1.510 local terms energy: -312.860781 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -60.297 flat angles C4'-P-C4' energy: -69.620 flat angles P-C4'-P energy: -43.528 tors. eta vs tors. theta energy: -83.002 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: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -907.843282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.843282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.843282 (E_RNA) where: Base-Base interactions energy: -608.714 where: short stacking energy: -272.858 Base-Backbone interact. energy: -0.954 local terms energy: -298.175514 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -59.465 flat angles C4'-P-C4' energy: -64.388 flat angles P-C4'-P energy: -46.621 tors. eta vs tors. theta energy: -81.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -805.412452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.412452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.412452 (E_RNA) where: Base-Base interactions energy: -528.137 where: short stacking energy: -261.981 Base-Backbone interact. energy: -0.379 local terms energy: -276.896118 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -44.697 tors. eta vs tors. theta energy: -77.286 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: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -743.275197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.275197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.275197 (E_RNA) where: Base-Base interactions energy: -492.822 where: short stacking energy: -212.005 Base-Backbone interact. energy: -0.211 local terms energy: -250.241806 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -721.017524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.017524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.017524 (E_RNA) where: Base-Base interactions energy: -457.044 where: short stacking energy: -208.574 Base-Backbone interact. energy: 1.014 local terms energy: -264.986668 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -66.563 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -57.897 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: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -606.860738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.860738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.860738 (E_RNA) where: Base-Base interactions energy: -378.390 where: short stacking energy: -183.712 Base-Backbone interact. energy: -1.014 local terms energy: -227.456549 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -42.477 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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -462.352048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.352048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.352048 (E_RNA) where: Base-Base interactions energy: -269.215 where: short stacking energy: -120.998 Base-Backbone interact. energy: -0.259 local terms energy: -192.878149 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -18.364 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: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -274.937330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.937330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.937330 (E_RNA) where: Base-Base interactions energy: -107.441 where: short stacking energy: -85.363 Base-Backbone interact. energy: -0.652 local terms energy: -166.845011 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -21.934 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: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -246.908295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.908295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.908295 (E_RNA) where: Base-Base interactions energy: -89.118 where: short stacking energy: -62.572 Base-Backbone interact. energy: -0.880 local terms energy: -156.910869 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: 5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -976.757319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.757319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.757319 (E_RNA) where: Base-Base interactions energy: -660.887 where: short stacking energy: -276.626 Base-Backbone interact. energy: -1.394 local terms energy: -314.476167 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -59.099 flat angles C4'-P-C4' energy: -67.202 flat angles P-C4'-P energy: -44.624 tors. eta vs tors. theta energy: -90.389 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: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -933.978693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.978693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.978693 (E_RNA) where: Base-Base interactions energy: -632.050 where: short stacking energy: -278.611 Base-Backbone interact. energy: -1.584 local terms energy: -300.345260 where: bonds (distance) C4'-P energy: -62.365 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -59.872 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -80.173 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: 402 Temperature: 1.000000 Total energy: -901.780140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.780140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.780140 (E_RNA) where: Base-Base interactions energy: -602.285 where: short stacking energy: -260.597 Base-Backbone interact. energy: -0.159 local terms energy: -299.336930 where: bonds (distance) C4'-P energy: -60.047 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -62.837 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -79.620 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: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -791.361546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.361546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.361546 (E_RNA) where: Base-Base interactions energy: -498.537 where: short stacking energy: -233.634 Base-Backbone interact. energy: -0.633 local terms energy: -292.192046 where: bonds (distance) C4'-P energy: -62.230 bonds (distance) P-C4' energy: -59.430 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -48.660 tors. eta vs tors. theta energy: -65.150 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -747.836409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.836409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.836409 (E_RNA) where: Base-Base interactions energy: -492.084 where: short stacking energy: -225.518 Base-Backbone interact. energy: -0.685 local terms energy: -255.068022 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -60.940 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -64.721 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: 402 Temperature: 1.150000 Total energy: -684.937361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.937361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.937361 (E_RNA) where: Base-Base interactions energy: -433.965 where: short stacking energy: -186.419 Base-Backbone interact. energy: -1.890 local terms energy: -249.082891 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -49.012 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: 402 Temperature: 1.200000 Total energy: -633.994967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.994967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.994967 (E_RNA) where: Base-Base interactions energy: -391.618 where: short stacking energy: -174.869 Base-Backbone interact. energy: -0.374 local terms energy: -242.002971 where: bonds (distance) C4'-P energy: -60.741 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -48.736 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: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -459.631459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.631459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.631459 (E_RNA) where: Base-Base interactions energy: -250.739 where: short stacking energy: -129.371 Base-Backbone interact. energy: 1.206 local terms energy: -210.099422 where: bonds (distance) C4'-P energy: -60.573 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -21.067 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: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -270.680441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.680441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.680441 (E_RNA) where: Base-Base interactions energy: -93.188 where: short stacking energy: -86.620 Base-Backbone interact. energy: 0.538 local terms energy: -178.030737 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: 5.988 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: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -243.875035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.875035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.875035 (E_RNA) where: Base-Base interactions energy: -85.928 where: short stacking energy: -80.955 Base-Backbone interact. energy: -1.033 local terms energy: -156.914424 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: 12.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -970.345945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.345945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.345945 (E_RNA) where: Base-Base interactions energy: -648.343 where: short stacking energy: -279.789 Base-Backbone interact. energy: -1.442 local terms energy: -320.561200 where: bonds (distance) C4'-P energy: -59.050 bonds (distance) P-C4' energy: -62.267 flat angles C4'-P-C4' energy: -61.515 flat angles P-C4'-P energy: -50.883 tors. eta vs tors. theta energy: -86.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -937.351463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.351463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.351463 (E_RNA) where: Base-Base interactions energy: -621.617 where: short stacking energy: -266.558 Base-Backbone interact. energy: -1.057 local terms energy: -314.677723 where: bonds (distance) C4'-P energy: -57.000 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -70.002 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -86.452 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: 403 Temperature: 1.000000 Total energy: -902.317077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.317077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.317077 (E_RNA) where: Base-Base interactions energy: -600.503 where: short stacking energy: -279.423 Base-Backbone interact. energy: -0.401 local terms energy: -301.413560 where: bonds (distance) C4'-P energy: -54.959 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -65.852 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -85.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -791.856753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.856753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.856753 (E_RNA) where: Base-Base interactions energy: -510.340 where: short stacking energy: -234.874 Base-Backbone interact. energy: -0.223 local terms energy: -281.293145 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -65.927 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -70.126 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -749.825082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.825082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.825082 (E_RNA) where: Base-Base interactions energy: -476.217 where: short stacking energy: -234.467 Base-Backbone interact. energy: -1.089 local terms energy: -272.519293 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -44.281 tors. eta vs tors. theta energy: -62.749 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: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -705.616699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.616699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.616699 (E_RNA) where: Base-Base interactions energy: -460.671 where: short stacking energy: -211.736 Base-Backbone interact. energy: -0.635 local terms energy: -244.310215 where: bonds (distance) C4'-P energy: -61.352 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.680 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: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -648.232149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.232149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.232149 (E_RNA) where: Base-Base interactions energy: -409.738 where: short stacking energy: -181.789 Base-Backbone interact. energy: -0.635 local terms energy: -237.859494 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.865 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: 403 Temperature: 1.250000 Total energy: -441.233761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.233761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.233761 (E_RNA) where: Base-Base interactions energy: -230.287 where: short stacking energy: -125.509 Base-Backbone interact. energy: -0.561 local terms energy: -210.385900 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -56.042 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -21.307 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: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -272.552735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.552735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.552735 (E_RNA) where: Base-Base interactions energy: -95.857 where: short stacking energy: -80.162 Base-Backbone interact. energy: -0.125 local terms energy: -176.570965 where: bonds (distance) C4'-P energy: -56.159 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -27.264 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: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -239.909743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.909743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.909743 (E_RNA) where: Base-Base interactions energy: -81.034 where: short stacking energy: -68.502 Base-Backbone interact. energy: -1.909 local terms energy: -156.966101 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -2.498 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: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -993.221416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.221416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.221416 (E_RNA) where: Base-Base interactions energy: -682.006 where: short stacking energy: -296.393 Base-Backbone interact. energy: 0.402 local terms energy: -311.617265 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -58.144 flat angles C4'-P-C4' energy: -62.423 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -90.733 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: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -947.818134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.818134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.818134 (E_RNA) where: Base-Base interactions energy: -644.767 where: short stacking energy: -283.032 Base-Backbone interact. energy: -1.814 local terms energy: -301.236979 where: bonds (distance) C4'-P energy: -58.957 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -64.377 flat angles P-C4'-P energy: -46.565 tors. eta vs tors. theta energy: -83.522 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: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -875.704869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.704869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.704869 (E_RNA) where: Base-Base interactions energy: -590.778 where: short stacking energy: -256.695 Base-Backbone interact. energy: -1.470 local terms energy: -283.456736 where: bonds (distance) C4'-P energy: -55.699 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -77.027 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: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -772.000678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.000678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.000678 (E_RNA) where: Base-Base interactions energy: -500.695 where: short stacking energy: -234.275 Base-Backbone interact. energy: -1.668 local terms energy: -269.638041 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -44.497 tors. eta vs tors. theta energy: -62.300 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: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -728.427680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.427680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.427680 (E_RNA) where: Base-Base interactions energy: -473.968 where: short stacking energy: -209.614 Base-Backbone interact. energy: -1.326 local terms energy: -253.133672 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -53.237 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: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -728.621335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.621335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.621335 (E_RNA) where: Base-Base interactions energy: -465.598 where: short stacking energy: -228.534 Base-Backbone interact. energy: -0.356 local terms energy: -262.667428 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -64.998 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -679.464956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.464956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.464956 (E_RNA) where: Base-Base interactions energy: -433.279 where: short stacking energy: -208.485 Base-Backbone interact. energy: -1.792 local terms energy: -244.393607 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -57.654 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -458.163682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.163682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.163682 (E_RNA) where: Base-Base interactions energy: -262.983 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.599 local terms energy: -194.580867 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -23.130 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: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -249.537752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.537752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.537752 (E_RNA) where: Base-Base interactions energy: -93.337 where: short stacking energy: -84.390 Base-Backbone interact. energy: -0.713 local terms energy: -155.488182 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: 6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -238.975233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.975233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.975233 (E_RNA) where: Base-Base interactions energy: -96.066 where: short stacking energy: -75.754 Base-Backbone interact. energy: -1.341 local terms energy: -141.568310 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: 12.741 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: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -985.993781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.993781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.993781 (E_RNA) where: Base-Base interactions energy: -670.915 where: short stacking energy: -298.560 Base-Backbone interact. energy: 0.379 local terms energy: -315.458249 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -65.117 flat angles P-C4'-P energy: -49.626 tors. eta vs tors. theta energy: -91.853 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: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -951.653835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.653835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.653835 (E_RNA) where: Base-Base interactions energy: -650.492 where: short stacking energy: -276.032 Base-Backbone interact. energy: -1.614 local terms energy: -299.548160 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -70.370 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -81.427 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: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -888.658839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.658839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.658839 (E_RNA) where: Base-Base interactions energy: -594.632 where: short stacking energy: -272.635 Base-Backbone interact. energy: 0.716 local terms energy: -294.743291 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -58.884 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -45.970 tors. eta vs tors. theta energy: -74.436 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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -778.439723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.439723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.439723 (E_RNA) where: Base-Base interactions energy: -520.644 where: short stacking energy: -240.025 Base-Backbone interact. energy: -0.156 local terms energy: -257.639592 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -64.854 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -58.412 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: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -752.511718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.511718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.511718 (E_RNA) where: Base-Base interactions energy: -490.658 where: short stacking energy: -235.480 Base-Backbone interact. energy: -0.631 local terms energy: -261.222834 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -47.450 tors. eta vs tors. theta energy: -61.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -704.313479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.313479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.313479 (E_RNA) where: Base-Base interactions energy: -456.974 where: short stacking energy: -207.531 Base-Backbone interact. energy: 2.124 local terms energy: -249.463930 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -60.648 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: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -623.425396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.425396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.425396 (E_RNA) where: Base-Base interactions energy: -376.129 where: short stacking energy: -184.129 Base-Backbone interact. energy: -0.320 local terms energy: -246.976621 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -55.717 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -441.167119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.167119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.167119 (E_RNA) where: Base-Base interactions energy: -228.786 where: short stacking energy: -127.181 Base-Backbone interact. energy: -1.219 local terms energy: -211.161853 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -62.016 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -21.947 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: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -262.294779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.294779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.294779 (E_RNA) where: Base-Base interactions energy: -107.016 where: short stacking energy: -80.941 Base-Backbone interact. energy: -1.241 local terms energy: -154.037979 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: 12.330 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: 405 Temperature: 1.350000 Total energy: -248.629937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.629937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.629937 (E_RNA) where: Base-Base interactions energy: -94.040 where: short stacking energy: -93.352 Base-Backbone interact. energy: -0.252 local terms energy: -154.338306 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -2.568 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: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -982.637055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.637055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.637055 (E_RNA) where: Base-Base interactions energy: -678.348 where: short stacking energy: -284.428 Base-Backbone interact. energy: 1.924 local terms energy: -306.213135 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -60.704 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -45.074 tors. eta vs tors. theta energy: -89.351 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: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -942.966473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.966473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.966473 (E_RNA) where: Base-Base interactions energy: -657.211 where: short stacking energy: -281.161 Base-Backbone interact. energy: -1.545 local terms energy: -284.210033 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -56.260 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -83.120 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: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -883.632467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.632467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.632467 (E_RNA) where: Base-Base interactions energy: -596.421 where: short stacking energy: -274.128 Base-Backbone interact. energy: -0.438 local terms energy: -286.773087 where: bonds (distance) C4'-P energy: -53.786 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -64.145 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -79.299 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: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -808.627147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.627147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.627147 (E_RNA) where: Base-Base interactions energy: -535.369 where: short stacking energy: -246.800 Base-Backbone interact. energy: 0.099 local terms energy: -273.357275 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -63.394 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: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -751.379915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.379915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.379915 (E_RNA) where: Base-Base interactions energy: -488.907 where: short stacking energy: -224.337 Base-Backbone interact. energy: -0.586 local terms energy: -261.887103 where: bonds (distance) C4'-P energy: -57.263 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -64.471 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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -698.110902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.110902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.110902 (E_RNA) where: Base-Base interactions energy: -453.358 where: short stacking energy: -204.051 Base-Backbone interact. energy: 0.482 local terms energy: -245.235005 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -54.887 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: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -668.246487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.246487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.246487 (E_RNA) where: Base-Base interactions energy: -429.437 where: short stacking energy: -198.282 Base-Backbone interact. energy: -0.001 local terms energy: -238.808648 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -49.049 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: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -434.038926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.038926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.038926 (E_RNA) where: Base-Base interactions energy: -243.755 where: short stacking energy: -117.427 Base-Backbone interact. energy: -0.208 local terms energy: -190.075901 where: bonds (distance) C4'-P energy: -56.502 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -8.853 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: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -320.011032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.011032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.011032 (E_RNA) where: Base-Base interactions energy: -148.956 where: short stacking energy: -90.905 Base-Backbone interact. energy: -1.119 local terms energy: -169.936266 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -5.314 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: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -255.236713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.236713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.236713 (E_RNA) where: Base-Base interactions energy: -86.625 where: short stacking energy: -68.839 Base-Backbone interact. energy: -1.384 local terms energy: -167.227937 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: 10.335 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: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -982.408294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.408294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.408294 (E_RNA) where: Base-Base interactions energy: -678.115 where: short stacking energy: -287.929 Base-Backbone interact. energy: -0.670 local terms energy: -303.623599 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -47.329 tors. eta vs tors. theta energy: -83.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -954.563915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.563915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.563915 (E_RNA) where: Base-Base interactions energy: -662.012 where: short stacking energy: -272.681 Base-Backbone interact. energy: -0.688 local terms energy: -291.864687 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -65.512 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -81.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -891.790437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.790437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.790437 (E_RNA) where: Base-Base interactions energy: -594.619 where: short stacking energy: -268.644 Base-Backbone interact. energy: -0.731 local terms energy: -296.440357 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -67.118 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -78.836 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: 407 Temperature: 1.050000 Total energy: -807.065730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.065730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.065730 (E_RNA) where: Base-Base interactions energy: -537.022 where: short stacking energy: -231.434 Base-Backbone interact. energy: -1.371 local terms energy: -268.672479 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -41.469 tors. eta vs tors. theta energy: -65.767 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: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -727.240522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.240522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.240522 (E_RNA) where: Base-Base interactions energy: -460.822 where: short stacking energy: -205.882 Base-Backbone interact. energy: -1.216 local terms energy: -265.202260 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -67.364 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -710.728495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.728495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.728495 (E_RNA) where: Base-Base interactions energy: -471.670 where: short stacking energy: -217.123 Base-Backbone interact. energy: -0.493 local terms energy: -238.565392 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -59.998 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -50.237 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: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -664.977881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.977881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.977881 (E_RNA) where: Base-Base interactions energy: -415.738 where: short stacking energy: -192.116 Base-Backbone interact. energy: -0.937 local terms energy: -248.302217 where: bonds (distance) C4'-P energy: -56.216 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -439.033790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.033790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.033790 (E_RNA) where: Base-Base interactions energy: -257.585 where: short stacking energy: -125.395 Base-Backbone interact. energy: 0.459 local terms energy: -181.908240 where: bonds (distance) C4'-P energy: -53.069 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -26.170 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: 407 Temperature: 1.300000 Total energy: -305.138681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.138681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.138681 (E_RNA) where: Base-Base interactions energy: -124.111 where: short stacking energy: -84.259 Base-Backbone interact. energy: -1.071 local terms energy: -179.956572 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -29.936 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -251.556862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.556862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.556862 (E_RNA) where: Base-Base interactions energy: -93.254 where: short stacking energy: -67.752 Base-Backbone interact. energy: 1.139 local terms energy: -159.441753 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: 10.715 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: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -979.179561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.179561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.179561 (E_RNA) where: Base-Base interactions energy: -683.436 where: short stacking energy: -291.001 Base-Backbone interact. energy: 0.502 local terms energy: -296.245573 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -90.089 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: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -977.893746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.893746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.893746 (E_RNA) where: Base-Base interactions energy: -656.927 where: short stacking energy: -280.337 Base-Backbone interact. energy: -0.787 local terms energy: -320.180155 where: bonds (distance) C4'-P energy: -62.546 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -71.416 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -86.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -898.031552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.031552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.031552 (E_RNA) where: Base-Base interactions energy: -607.219 where: short stacking energy: -267.133 Base-Backbone interact. energy: -1.306 local terms energy: -289.506769 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -68.507 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -81.127 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: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -816.594478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.594478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.594478 (E_RNA) where: Base-Base interactions energy: -537.581 where: short stacking energy: -264.420 Base-Backbone interact. energy: 1.466 local terms energy: -280.479700 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -71.201 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: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -732.739604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.739604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.739604 (E_RNA) where: Base-Base interactions energy: -496.131 where: short stacking energy: -237.786 Base-Backbone interact. energy: -0.584 local terms energy: -236.024011 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -63.843 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: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -698.793918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.793918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.793918 (E_RNA) where: Base-Base interactions energy: -446.868 where: short stacking energy: -196.248 Base-Backbone interact. energy: -0.208 local terms energy: -251.717817 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -52.431 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: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -646.441069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.441069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.441069 (E_RNA) where: Base-Base interactions energy: -410.842 where: short stacking energy: -202.650 Base-Backbone interact. energy: -0.882 local terms energy: -234.716782 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.933 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: 408 Temperature: 1.250000 Total energy: -448.047093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.047093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.047093 (E_RNA) where: Base-Base interactions energy: -264.153 where: short stacking energy: -139.512 Base-Backbone interact. energy: -0.615 local terms energy: -183.279224 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -263.472829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.472829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.472829 (E_RNA) where: Base-Base interactions energy: -89.263 where: short stacking energy: -87.847 Base-Backbone interact. energy: -0.146 local terms energy: -174.064191 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -1.629 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: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -245.632452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.632452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.632452 (E_RNA) where: Base-Base interactions energy: -67.140 where: short stacking energy: -66.389 Base-Backbone interact. energy: -1.252 local terms energy: -177.240958 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -3.963 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: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -957.333372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.333372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.333372 (E_RNA) where: Base-Base interactions energy: -659.590 where: short stacking energy: -274.046 Base-Backbone interact. energy: -1.260 local terms energy: -296.483910 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -62.142 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -81.308 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: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -970.042948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.042948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.042948 (E_RNA) where: Base-Base interactions energy: -666.895 where: short stacking energy: -278.999 Base-Backbone interact. energy: 0.256 local terms energy: -303.404149 where: bonds (distance) C4'-P energy: -58.881 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -86.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -890.540808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.540808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.540808 (E_RNA) where: Base-Base interactions energy: -594.375 where: short stacking energy: -278.509 Base-Backbone interact. energy: -0.475 local terms energy: -295.690652 where: bonds (distance) C4'-P energy: -60.795 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -50.731 tors. eta vs tors. theta energy: -74.693 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: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -797.959778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.959778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.959778 (E_RNA) where: Base-Base interactions energy: -532.182 where: short stacking energy: -234.491 Base-Backbone interact. energy: -1.232 local terms energy: -264.545830 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -64.007 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -67.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -734.699560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.699560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.699560 (E_RNA) where: Base-Base interactions energy: -468.872 where: short stacking energy: -220.858 Base-Backbone interact. energy: -1.548 local terms energy: -264.279602 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -59.234 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -72.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -693.112397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.112397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.112397 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -206.557 Base-Backbone interact. energy: -0.264 local terms energy: -264.454603 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -59.662 flat angles C4'-P-C4' energy: -67.090 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -53.882 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: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -679.946559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.946559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.946559 (E_RNA) where: Base-Base interactions energy: -446.242 where: short stacking energy: -204.806 Base-Backbone interact. energy: -0.288 local terms energy: -233.417109 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -441.404532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.404532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.404532 (E_RNA) where: Base-Base interactions energy: -250.468 where: short stacking energy: -138.947 Base-Backbone interact. energy: -1.249 local terms energy: -189.687923 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -250.830566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.830566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.830566 (E_RNA) where: Base-Base interactions energy: -87.087 where: short stacking energy: -71.873 Base-Backbone interact. energy: -1.000 local terms energy: -162.743513 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: 7.273 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: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -243.887622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.887622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.887622 (E_RNA) where: Base-Base interactions energy: -82.613 where: short stacking energy: -74.845 Base-Backbone interact. energy: -1.034 local terms energy: -160.240561 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: 5.864 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: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -976.393715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.393715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.393715 (E_RNA) where: Base-Base interactions energy: -667.318 where: short stacking energy: -291.301 Base-Backbone interact. energy: -2.264 local terms energy: -306.811731 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -68.894 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -78.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -927.324295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.324295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.324295 (E_RNA) where: Base-Base interactions energy: -626.122 where: short stacking energy: -260.968 Base-Backbone interact. energy: -1.749 local terms energy: -299.453781 where: bonds (distance) C4'-P energy: -63.174 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -65.593 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -81.346 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: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -893.529918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.529918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.529918 (E_RNA) where: Base-Base interactions energy: -589.248 where: short stacking energy: -269.026 Base-Backbone interact. energy: -1.178 local terms energy: -303.103576 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -67.780 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -50.579 tors. eta vs tors. theta energy: -74.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -791.304402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.304402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.304402 (E_RNA) where: Base-Base interactions energy: -530.303 where: short stacking energy: -226.621 Base-Backbone interact. energy: -0.651 local terms energy: -260.350372 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -693.001903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.001903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.001903 (E_RNA) where: Base-Base interactions energy: -445.667 where: short stacking energy: -228.201 Base-Backbone interact. energy: -0.661 local terms energy: -246.673998 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -47.232 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: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -695.898253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.898253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.898253 (E_RNA) where: Base-Base interactions energy: -457.651 where: short stacking energy: -203.021 Base-Backbone interact. energy: -2.215 local terms energy: -236.032133 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -54.620 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: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -664.828123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.828123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.828123 (E_RNA) where: Base-Base interactions energy: -424.955 where: short stacking energy: -187.004 Base-Backbone interact. energy: 1.821 local terms energy: -241.693619 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -50.079 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: 410 Temperature: 1.250000 Total energy: -423.502987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.502987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.502987 (E_RNA) where: Base-Base interactions energy: -234.690 where: short stacking energy: -132.279 Base-Backbone interact. energy: 0.561 local terms energy: -189.374132 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -23.282 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: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -277.944583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.944583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.944583 (E_RNA) where: Base-Base interactions energy: -107.003 where: short stacking energy: -104.215 Base-Backbone interact. energy: -0.781 local terms energy: -170.160432 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -7.624 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: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -232.431671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.431671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.431671 (E_RNA) where: Base-Base interactions energy: -91.303 where: short stacking energy: -67.633 Base-Backbone interact. energy: -0.624 local terms energy: -140.504761 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: 5.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -969.478794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.478794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.478794 (E_RNA) where: Base-Base interactions energy: -661.344 where: short stacking energy: -273.109 Base-Backbone interact. energy: -0.115 local terms energy: -308.019342 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -65.623 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -84.881 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -926.879657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.879657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.879657 (E_RNA) where: Base-Base interactions energy: -638.635 where: short stacking energy: -283.290 Base-Backbone interact. energy: -0.970 local terms energy: -287.275490 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -60.710 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -83.358 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: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -867.684176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.684176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.684176 (E_RNA) where: Base-Base interactions energy: -580.261 where: short stacking energy: -263.455 Base-Backbone interact. energy: -2.326 local terms energy: -285.097984 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -61.876 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -82.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -831.461279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.461279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.461279 (E_RNA) where: Base-Base interactions energy: -548.053 where: short stacking energy: -238.638 Base-Backbone interact. energy: -0.918 local terms energy: -282.489662 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -54.828 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -75.493 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: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -698.285832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.285832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.285832 (E_RNA) where: Base-Base interactions energy: -440.616 where: short stacking energy: -205.524 Base-Backbone interact. energy: -0.413 local terms energy: -257.257526 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -60.851 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -707.439644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.439644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.439644 (E_RNA) where: Base-Base interactions energy: -466.989 where: short stacking energy: -214.825 Base-Backbone interact. energy: 1.758 local terms energy: -242.208436 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -52.790 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: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -643.223700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.223700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.223700 (E_RNA) where: Base-Base interactions energy: -408.632 where: short stacking energy: -199.941 Base-Backbone interact. energy: -0.551 local terms energy: -234.040235 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -51.009 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: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -430.354033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.354033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.354033 (E_RNA) where: Base-Base interactions energy: -241.840 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.051 local terms energy: -188.462592 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -257.470683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.470683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.470683 (E_RNA) where: Base-Base interactions energy: -108.886 where: short stacking energy: -72.871 Base-Backbone interact. energy: -2.444 local terms energy: -146.140628 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -3.932 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: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -250.622572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.622572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.622572 (E_RNA) where: Base-Base interactions energy: -91.903 where: short stacking energy: -76.791 Base-Backbone interact. energy: -1.783 local terms energy: -156.936557 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: 7.751 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: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -966.913340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.913340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.913340 (E_RNA) where: Base-Base interactions energy: -658.450 where: short stacking energy: -287.011 Base-Backbone interact. energy: -0.054 local terms energy: -308.410060 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -65.994 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -83.050 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -945.012582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.012582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.012582 (E_RNA) where: Base-Base interactions energy: -635.899 where: short stacking energy: -289.647 Base-Backbone interact. energy: -0.492 local terms energy: -308.621518 where: bonds (distance) C4'-P energy: -59.843 bonds (distance) P-C4' energy: -60.313 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -91.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -857.915539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.915539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.915539 (E_RNA) where: Base-Base interactions energy: -576.764 where: short stacking energy: -271.113 Base-Backbone interact. energy: -0.630 local terms energy: -280.521467 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -74.914 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: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -796.999518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.999518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.999518 (E_RNA) where: Base-Base interactions energy: -514.886 where: short stacking energy: -231.724 Base-Backbone interact. energy: -0.080 local terms energy: -282.033316 where: bonds (distance) C4'-P energy: -56.804 bonds (distance) P-C4' energy: -61.498 flat angles C4'-P-C4' energy: -63.830 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -740.641190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.641190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.641190 (E_RNA) where: Base-Base interactions energy: -480.706 where: short stacking energy: -211.161 Base-Backbone interact. energy: -0.543 local terms energy: -259.391858 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -60.677 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -60.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -707.395191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.395191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.395191 (E_RNA) where: Base-Base interactions energy: -462.689 where: short stacking energy: -209.571 Base-Backbone interact. energy: -0.635 local terms energy: -244.071640 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -57.182 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -55.733 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: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -620.761647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.761647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.761647 (E_RNA) where: Base-Base interactions energy: -386.913 where: short stacking energy: -184.960 Base-Backbone interact. energy: -0.743 local terms energy: -233.105249 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -44.357 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: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -411.455236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.455236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.455236 (E_RNA) where: Base-Base interactions energy: -223.145 where: short stacking energy: -125.495 Base-Backbone interact. energy: -0.594 local terms energy: -187.715984 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -13.733 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: 412 Temperature: 1.300000 Total energy: -259.781452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.781452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.781452 (E_RNA) where: Base-Base interactions energy: -97.801 where: short stacking energy: -82.826 Base-Backbone interact. energy: -1.592 local terms energy: -160.389273 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -0.594 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: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -232.157677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.157677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.157677 (E_RNA) where: Base-Base interactions energy: -78.343 where: short stacking energy: -64.881 Base-Backbone interact. energy: -0.258 local terms energy: -153.556438 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: 15.762 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: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -988.670844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.670844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.670844 (E_RNA) where: Base-Base interactions energy: -674.712 where: short stacking energy: -290.415 Base-Backbone interact. energy: -0.901 local terms energy: -313.057550 where: bonds (distance) C4'-P energy: -59.681 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -85.518 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: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -920.941170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.941170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.941170 (E_RNA) where: Base-Base interactions energy: -617.358 where: short stacking energy: -279.812 Base-Backbone interact. energy: 0.512 local terms energy: -304.094602 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -59.662 flat angles C4'-P-C4' energy: -63.104 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -87.776 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -842.970521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.970521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.970521 (E_RNA) where: Base-Base interactions energy: -558.748 where: short stacking energy: -253.069 Base-Backbone interact. energy: -0.265 local terms energy: -283.958103 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -63.557 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -73.869 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: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -784.195555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.195555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.195555 (E_RNA) where: Base-Base interactions energy: -519.074 where: short stacking energy: -227.389 Base-Backbone interact. energy: 0.265 local terms energy: -265.387156 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -62.874 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: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -739.313148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.313148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.313148 (E_RNA) where: Base-Base interactions energy: -483.347 where: short stacking energy: -228.512 Base-Backbone interact. energy: -0.510 local terms energy: -255.456402 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -68.638 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -61.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -685.998205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.998205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.998205 (E_RNA) where: Base-Base interactions energy: -440.650 where: short stacking energy: -192.605 Base-Backbone interact. energy: -1.745 local terms energy: -243.603089 where: bonds (distance) C4'-P energy: -50.897 bonds (distance) P-C4' energy: -59.446 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -42.410 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: 413 Temperature: 1.200000 Total energy: -574.087115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.087115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.087115 (E_RNA) where: Base-Base interactions energy: -342.381 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.735 local terms energy: -230.971072 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -32.415 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: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -432.650697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.650697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.650697 (E_RNA) where: Base-Base interactions energy: -231.916 where: short stacking energy: -128.769 Base-Backbone interact. energy: -0.358 local terms energy: -200.375828 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -24.866 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: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -249.134781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.134781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.134781 (E_RNA) where: Base-Base interactions energy: -94.808 where: short stacking energy: -72.616 Base-Backbone interact. energy: -0.892 local terms energy: -153.434392 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: 2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -249.587518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.587518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.587518 (E_RNA) where: Base-Base interactions energy: -83.227 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.593 local terms energy: -165.767018 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: 7.718 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: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -983.975444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.975444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.975444 (E_RNA) where: Base-Base interactions energy: -681.117 where: short stacking energy: -305.395 Base-Backbone interact. energy: -1.735 local terms energy: -301.123501 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -89.100 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: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -933.081027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.081027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.081027 (E_RNA) where: Base-Base interactions energy: -628.787 where: short stacking energy: -292.261 Base-Backbone interact. energy: 0.493 local terms energy: -304.786565 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -64.787 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -84.067 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: 414 Temperature: 1.000000 Total energy: -841.856338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.856338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.856338 (E_RNA) where: Base-Base interactions energy: -560.959 where: short stacking energy: -243.570 Base-Backbone interact. energy: -1.288 local terms energy: -279.609824 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -58.823 flat angles C4'-P-C4' energy: -63.540 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -70.859 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: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -805.677649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.677649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.677649 (E_RNA) where: Base-Base interactions energy: -530.517 where: short stacking energy: -229.303 Base-Backbone interact. energy: -2.875 local terms energy: -272.284994 where: bonds (distance) C4'-P energy: -56.478 bonds (distance) P-C4' energy: -62.045 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -42.677 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -733.632056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.632056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.632056 (E_RNA) where: Base-Base interactions energy: -488.268 where: short stacking energy: -205.064 Base-Backbone interact. energy: -1.748 local terms energy: -243.616021 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -55.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -721.330593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.330593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.330593 (E_RNA) where: Base-Base interactions energy: -463.248 where: short stacking energy: -213.796 Base-Backbone interact. energy: -0.322 local terms energy: -257.761366 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -58.707 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: 414 Temperature: 1.200000 Total energy: -570.213147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.213147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.213147 (E_RNA) where: Base-Base interactions energy: -360.381 where: short stacking energy: -168.823 Base-Backbone interact. energy: 0.888 local terms energy: -210.720763 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -26.732 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: 414 Temperature: 1.250000 Total energy: -460.585314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.585314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.585314 (E_RNA) where: Base-Base interactions energy: -270.816 where: short stacking energy: -140.368 Base-Backbone interact. energy: 1.435 local terms energy: -191.204131 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -293.371974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.371974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.371974 (E_RNA) where: Base-Base interactions energy: -120.858 where: short stacking energy: -73.096 Base-Backbone interact. energy: -1.120 local terms energy: -171.393289 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -234.735872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.735872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.735872 (E_RNA) where: Base-Base interactions energy: -92.903 where: short stacking energy: -86.137 Base-Backbone interact. energy: 0.639 local terms energy: -142.471027 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: 8.051 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: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -977.557419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.557419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.557419 (E_RNA) where: Base-Base interactions energy: -668.692 where: short stacking energy: -291.038 Base-Backbone interact. energy: -2.378 local terms energy: -306.487269 where: bonds (distance) C4'-P energy: -62.048 bonds (distance) P-C4' energy: -62.579 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -81.304 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: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -937.301627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.301627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.301627 (E_RNA) where: Base-Base interactions energy: -634.608 where: short stacking energy: -275.705 Base-Backbone interact. energy: -0.839 local terms energy: -301.854830 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -69.419 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -85.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -874.450003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.450003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.450003 (E_RNA) where: Base-Base interactions energy: -592.735 where: short stacking energy: -254.222 Base-Backbone interact. energy: -0.950 local terms energy: -280.764877 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -58.285 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -77.861 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: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -803.885360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.885360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.885360 (E_RNA) where: Base-Base interactions energy: -539.564 where: short stacking energy: -260.911 Base-Backbone interact. energy: -0.911 local terms energy: -263.410267 where: bonds (distance) C4'-P energy: -56.647 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -68.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -690.237692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.237692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.237692 (E_RNA) where: Base-Base interactions energy: -448.069 where: short stacking energy: -208.729 Base-Backbone interact. energy: -2.333 local terms energy: -239.835737 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -47.865 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: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -742.549696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.549696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.549696 (E_RNA) where: Base-Base interactions energy: -477.218 where: short stacking energy: -234.445 Base-Backbone interact. energy: -0.350 local terms energy: -264.981170 where: bonds (distance) C4'-P energy: -55.207 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -66.963 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: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -577.274392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.274392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.274392 (E_RNA) where: Base-Base interactions energy: -350.188 where: short stacking energy: -167.205 Base-Backbone interact. energy: 0.270 local terms energy: -227.356090 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -441.981459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.981459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.981459 (E_RNA) where: Base-Base interactions energy: -250.349 where: short stacking energy: -152.701 Base-Backbone interact. energy: 3.922 local terms energy: -195.554392 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -22.944 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: 415 Temperature: 1.300000 Total energy: -271.764354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.764354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.764354 (E_RNA) where: Base-Base interactions energy: -94.460 where: short stacking energy: -88.776 Base-Backbone interact. energy: 0.928 local terms energy: -178.231844 where: bonds (distance) C4'-P energy: -51.393 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: 4.472 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: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -248.125580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.125580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.125580 (E_RNA) where: Base-Base interactions energy: -90.425 where: short stacking energy: -66.358 Base-Backbone interact. energy: -1.919 local terms energy: -155.781181 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: 7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -962.305184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.305184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.305184 (E_RNA) where: Base-Base interactions energy: -649.798 where: short stacking energy: -291.366 Base-Backbone interact. energy: -0.394 local terms energy: -312.112634 where: bonds (distance) C4'-P energy: -62.171 bonds (distance) P-C4' energy: -63.084 flat angles C4'-P-C4' energy: -64.224 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -82.838 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: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -946.962592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.962592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.962592 (E_RNA) where: Base-Base interactions energy: -640.141 where: short stacking energy: -289.787 Base-Backbone interact. energy: -1.661 local terms energy: -305.161057 where: bonds (distance) C4'-P energy: -57.786 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -88.021 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: 416 Temperature: 1.000000 Total energy: -900.892267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.892267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.892267 (E_RNA) where: Base-Base interactions energy: -604.299 where: short stacking energy: -268.431 Base-Backbone interact. energy: -0.712 local terms energy: -295.881188 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -62.565 flat angles C4'-P-C4' energy: -63.108 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -81.186 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: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -800.124241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.124241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.124241 (E_RNA) where: Base-Base interactions energy: -516.984 where: short stacking energy: -250.466 Base-Backbone interact. energy: 0.326 local terms energy: -283.466964 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -59.702 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -68.655 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: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -738.839341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.839341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.839341 (E_RNA) where: Base-Base interactions energy: -480.446 where: short stacking energy: -214.753 Base-Backbone interact. energy: -1.425 local terms energy: -256.968058 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -56.553 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: 416 Temperature: 1.150000 Total energy: -665.024811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.024811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.024811 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -199.150 Base-Backbone interact. energy: 2.269 local terms energy: -234.057598 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -630.611706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.611706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.611706 (E_RNA) where: Base-Base interactions energy: -414.254 where: short stacking energy: -184.377 Base-Backbone interact. energy: 0.482 local terms energy: -216.838931 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -36.846 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: 416 Temperature: 1.250000 Total energy: -421.900794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.900794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.900794 (E_RNA) where: Base-Base interactions energy: -231.430 where: short stacking energy: -115.993 Base-Backbone interact. energy: -0.189 local terms energy: -190.281386 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -25.735 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: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -252.699042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.699042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.699042 (E_RNA) where: Base-Base interactions energy: -91.713 where: short stacking energy: -81.496 Base-Backbone interact. energy: -0.893 local terms energy: -160.093609 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -0.157 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: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -244.951937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.951937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.951937 (E_RNA) where: Base-Base interactions energy: -101.987 where: short stacking energy: -71.658 Base-Backbone interact. energy: -0.281 local terms energy: -142.684832 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: 7.920 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: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -925.218901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.218901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.218901 (E_RNA) where: Base-Base interactions energy: -633.974 where: short stacking energy: -281.608 Base-Backbone interact. energy: 0.040 local terms energy: -291.284931 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -76.146 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: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -961.866370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.866370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.866370 (E_RNA) where: Base-Base interactions energy: -643.398 where: short stacking energy: -290.857 Base-Backbone interact. energy: -2.170 local terms energy: -316.298282 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -62.240 flat angles C4'-P-C4' energy: -66.083 flat angles P-C4'-P energy: -48.879 tors. eta vs tors. theta energy: -84.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -859.310541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.310541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.310541 (E_RNA) where: Base-Base interactions energy: -566.983 where: short stacking energy: -257.059 Base-Backbone interact. energy: -0.773 local terms energy: -291.554935 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -79.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -824.448591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.448591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.448591 (E_RNA) where: Base-Base interactions energy: -540.631 where: short stacking energy: -254.903 Base-Backbone interact. energy: -0.421 local terms energy: -283.395839 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -47.317 tors. eta vs tors. theta energy: -70.429 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: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -750.354998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.354998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.354998 (E_RNA) where: Base-Base interactions energy: -486.790 where: short stacking energy: -223.154 Base-Backbone interact. energy: -1.508 local terms energy: -262.057085 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -61.310 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -63.051 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -660.549422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.549422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.549422 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -187.711 Base-Backbone interact. energy: 3.089 local terms energy: -235.638494 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -45.431 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: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -631.986275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.986275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.986275 (E_RNA) where: Base-Base interactions energy: -403.033 where: short stacking energy: -185.079 Base-Backbone interact. energy: -1.352 local terms energy: -227.601332 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -59.248 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -433.848007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.848007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.848007 (E_RNA) where: Base-Base interactions energy: -247.273 where: short stacking energy: -135.535 Base-Backbone interact. energy: -1.693 local terms energy: -184.881594 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -282.659395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.659395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.659395 (E_RNA) where: Base-Base interactions energy: -114.534 where: short stacking energy: -85.165 Base-Backbone interact. energy: 1.194 local terms energy: -169.319347 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: 3.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -235.058724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.058724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.058724 (E_RNA) where: Base-Base interactions energy: -93.691 where: short stacking energy: -69.166 Base-Backbone interact. energy: -1.949 local terms energy: -139.419223 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: 7.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -976.108785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.108785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.108785 (E_RNA) where: Base-Base interactions energy: -661.138 where: short stacking energy: -274.483 Base-Backbone interact. energy: -3.079 local terms energy: -311.892660 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -62.111 flat angles C4'-P-C4' energy: -64.913 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -86.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -938.679347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.679347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.679347 (E_RNA) where: Base-Base interactions energy: -639.316 where: short stacking energy: -271.396 Base-Backbone interact. energy: 3.768 local terms energy: -303.131537 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -87.714 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: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -861.486228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.486228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.486228 (E_RNA) where: Base-Base interactions energy: -561.647 where: short stacking energy: -255.080 Base-Backbone interact. energy: -0.534 local terms energy: -299.304822 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -56.556 flat angles C4'-P-C4' energy: -67.968 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -78.599 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: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -795.383245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.383245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.383245 (E_RNA) where: Base-Base interactions energy: -541.042 where: short stacking energy: -245.339 Base-Backbone interact. energy: -1.488 local terms energy: -252.852480 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -56.484 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: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -742.507540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.507540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.507540 (E_RNA) where: Base-Base interactions energy: -481.818 where: short stacking energy: -222.564 Base-Backbone interact. energy: -0.570 local terms energy: -260.119358 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -62.305 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -56.268 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: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -713.208647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.208647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.208647 (E_RNA) where: Base-Base interactions energy: -442.010 where: short stacking energy: -204.379 Base-Backbone interact. energy: 0.663 local terms energy: -271.861887 where: bonds (distance) C4'-P energy: -55.361 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -65.919 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: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -660.828473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.828473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.828473 (E_RNA) where: Base-Base interactions energy: -421.381 where: short stacking energy: -196.533 Base-Backbone interact. energy: 1.207 local terms energy: -240.654022 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -46.310 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -432.534104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.534104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.534104 (E_RNA) where: Base-Base interactions energy: -233.466 where: short stacking energy: -129.696 Base-Backbone interact. energy: -0.462 local terms energy: -198.606000 where: bonds (distance) C4'-P energy: -59.613 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -25.245 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: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -349.399000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.399000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.399000 (E_RNA) where: Base-Base interactions energy: -153.257 where: short stacking energy: -93.606 Base-Backbone interact. energy: 2.143 local terms energy: -198.285579 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -254.892502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.892502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.892502 (E_RNA) where: Base-Base interactions energy: -83.895 where: short stacking energy: -78.298 Base-Backbone interact. energy: -0.598 local terms energy: -170.398860 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -989.453718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.453718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.453718 (E_RNA) where: Base-Base interactions energy: -681.537 where: short stacking energy: -279.612 Base-Backbone interact. energy: -2.049 local terms energy: -305.868413 where: bonds (distance) C4'-P energy: -60.638 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -63.920 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -83.146 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: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -927.779966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.779966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.779966 (E_RNA) where: Base-Base interactions energy: -632.638 where: short stacking energy: -274.664 Base-Backbone interact. energy: -1.638 local terms energy: -293.503905 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -56.312 flat angles C4'-P-C4' energy: -60.157 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -90.689 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: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -854.176258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.176258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.176258 (E_RNA) where: Base-Base interactions energy: -565.159 where: short stacking energy: -266.394 Base-Backbone interact. energy: -0.518 local terms energy: -288.499640 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -62.716 flat angles P-C4'-P energy: -46.592 tors. eta vs tors. theta energy: -74.610 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: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -806.107766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.107766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.107766 (E_RNA) where: Base-Base interactions energy: -525.760 where: short stacking energy: -239.999 Base-Backbone interact. energy: -0.768 local terms energy: -279.579791 where: bonds (distance) C4'-P energy: -56.129 bonds (distance) P-C4' energy: -60.818 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -70.152 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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -718.367763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.367763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.367763 (E_RNA) where: Base-Base interactions energy: -456.746 where: short stacking energy: -196.611 Base-Backbone interact. energy: -1.393 local terms energy: -260.228089 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -62.226 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -53.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -700.184268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.184268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.184268 (E_RNA) where: Base-Base interactions energy: -438.347 where: short stacking energy: -210.398 Base-Backbone interact. energy: -1.772 local terms energy: -260.064732 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -60.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -649.967993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.967993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.967993 (E_RNA) where: Base-Base interactions energy: -417.806 where: short stacking energy: -198.735 Base-Backbone interact. energy: 2.972 local terms energy: -235.133784 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -53.255 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: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -467.009265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.009265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.009265 (E_RNA) where: Base-Base interactions energy: -278.708 where: short stacking energy: -137.285 Base-Backbone interact. energy: 3.289 local terms energy: -191.590141 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -20.243 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: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -309.284569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.284569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.284569 (E_RNA) where: Base-Base interactions energy: -151.294 where: short stacking energy: -88.182 Base-Backbone interact. energy: -0.701 local terms energy: -157.288875 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -4.586 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: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -244.447052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.447052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.447052 (E_RNA) where: Base-Base interactions energy: -82.286 where: short stacking energy: -74.960 Base-Backbone interact. energy: 5.819 local terms energy: -167.979633 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -982.491036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.491036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.491036 (E_RNA) where: Base-Base interactions energy: -666.857 where: short stacking energy: -281.861 Base-Backbone interact. energy: -2.178 local terms energy: -313.456827 where: bonds (distance) C4'-P energy: -56.486 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -63.733 flat angles P-C4'-P energy: -48.154 tors. eta vs tors. theta energy: -84.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -922.872271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.872271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.872271 (E_RNA) where: Base-Base interactions energy: -626.429 where: short stacking energy: -274.680 Base-Backbone interact. energy: -1.226 local terms energy: -295.217350 where: bonds (distance) C4'-P energy: -58.317 bonds (distance) P-C4' energy: -65.160 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -77.392 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: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -850.037614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.037614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.037614 (E_RNA) where: Base-Base interactions energy: -561.685 where: short stacking energy: -263.600 Base-Backbone interact. energy: -0.397 local terms energy: -287.955144 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -78.827 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: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -817.936461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.936461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.936461 (E_RNA) where: Base-Base interactions energy: -540.711 where: short stacking energy: -255.675 Base-Backbone interact. energy: 2.198 local terms energy: -279.423232 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -62.040 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -83.108 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: 420 Temperature: 1.100000 Total energy: -750.143910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.143910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.143910 (E_RNA) where: Base-Base interactions energy: -497.488 where: short stacking energy: -227.774 Base-Backbone interact. energy: -0.472 local terms energy: -252.184448 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -60.856 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: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -697.650533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.650533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.650533 (E_RNA) where: Base-Base interactions energy: -451.750 where: short stacking energy: -198.595 Base-Backbone interact. energy: -2.547 local terms energy: -243.353173 where: bonds (distance) C4'-P energy: -58.267 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -57.782 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -41.059 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: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -635.559420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.559420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.559420 (E_RNA) where: Base-Base interactions energy: -421.817 where: short stacking energy: -205.562 Base-Backbone interact. energy: 1.515 local terms energy: -215.257257 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -52.889 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: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -474.925588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.925588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.925588 (E_RNA) where: Base-Base interactions energy: -254.351 where: short stacking energy: -128.670 Base-Backbone interact. energy: 1.675 local terms energy: -222.249497 where: bonds (distance) C4'-P energy: -55.258 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -26.070 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: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -303.577710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.577710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.577710 (E_RNA) where: Base-Base interactions energy: -133.664 where: short stacking energy: -105.310 Base-Backbone interact. energy: 0.136 local terms energy: -170.050158 where: bonds (distance) C4'-P energy: -57.189 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -0.687 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: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -253.742682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.742682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.742682 (E_RNA) where: Base-Base interactions energy: -78.775 where: short stacking energy: -64.610 Base-Backbone interact. energy: -2.357 local terms energy: -172.610319 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: 4.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -975.549658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.549658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.549658 (E_RNA) where: Base-Base interactions energy: -657.925 where: short stacking energy: -276.608 Base-Backbone interact. energy: -1.344 local terms energy: -316.280470 where: bonds (distance) C4'-P energy: -61.928 bonds (distance) P-C4' energy: -64.473 flat angles C4'-P-C4' energy: -64.227 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -84.686 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: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -921.447558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.447558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.447558 (E_RNA) where: Base-Base interactions energy: -625.506 where: short stacking energy: -271.419 Base-Backbone interact. energy: 2.741 local terms energy: -298.683366 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -54.956 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -82.730 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: 421 Temperature: 1.000000 Total energy: -855.742581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.742581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.742581 (E_RNA) where: Base-Base interactions energy: -551.147 where: short stacking energy: -277.654 Base-Backbone interact. energy: -1.925 local terms energy: -302.670004 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -62.488 flat angles C4'-P-C4' energy: -68.355 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -80.402 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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -818.247217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.247217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.247217 (E_RNA) where: Base-Base interactions energy: -562.775 where: short stacking energy: -231.484 Base-Backbone interact. energy: -0.145 local terms energy: -255.327597 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -59.901 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -60.417 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: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -744.554472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.554472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.554472 (E_RNA) where: Base-Base interactions energy: -495.321 where: short stacking energy: -212.505 Base-Backbone interact. energy: -0.479 local terms energy: -248.754626 where: bonds (distance) C4'-P energy: -55.044 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -67.945 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: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -713.979963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.979963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.979963 (E_RNA) where: Base-Base interactions energy: -466.303 where: short stacking energy: -199.762 Base-Backbone interact. energy: -0.240 local terms energy: -247.437289 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -46.619 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: 421 Temperature: 1.200000 Total energy: -601.502783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.502783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.502783 (E_RNA) where: Base-Base interactions energy: -378.468 where: short stacking energy: -182.460 Base-Backbone interact. energy: -1.417 local terms energy: -221.618087 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -428.293966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.293966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.293966 (E_RNA) where: Base-Base interactions energy: -229.247 where: short stacking energy: -125.409 Base-Backbone interact. energy: 2.693 local terms energy: -201.740101 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -62.341 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -23.037 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: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -270.398662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.398662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.398662 (E_RNA) where: Base-Base interactions energy: -96.824 where: short stacking energy: -90.886 Base-Backbone interact. energy: -0.589 local terms energy: -172.985713 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -6.499 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: 421 Temperature: 1.350000 Total energy: -242.062915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.062915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.062915 (E_RNA) where: Base-Base interactions energy: -71.726 where: short stacking energy: -58.263 Base-Backbone interact. energy: -0.103 local terms energy: -170.233568 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -59.237 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: 2.503 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -981.728641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.728641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.728641 (E_RNA) where: Base-Base interactions energy: -659.718 where: short stacking energy: -293.864 Base-Backbone interact. energy: -1.696 local terms energy: -320.314573 where: bonds (distance) C4'-P energy: -58.543 bonds (distance) P-C4' energy: -65.171 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -49.943 tors. eta vs tors. theta energy: -86.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -929.819875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.819875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.819875 (E_RNA) where: Base-Base interactions energy: -620.712 where: short stacking energy: -280.107 Base-Backbone interact. energy: -1.154 local terms energy: -307.953839 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -69.818 flat angles P-C4'-P energy: -50.331 tors. eta vs tors. theta energy: -83.647 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: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -861.206425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.206425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.206425 (E_RNA) where: Base-Base interactions energy: -576.092 where: short stacking energy: -264.618 Base-Backbone interact. energy: -1.083 local terms energy: -284.031569 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -61.090 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -75.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -841.318877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.318877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.318877 (E_RNA) where: Base-Base interactions energy: -549.294 where: short stacking energy: -256.382 Base-Backbone interact. energy: -0.928 local terms energy: -291.097361 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -61.021 flat angles C4'-P-C4' energy: -59.242 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -76.794 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: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -786.559664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.559664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.559664 (E_RNA) where: Base-Base interactions energy: -522.367 where: short stacking energy: -239.962 Base-Backbone interact. energy: -0.494 local terms energy: -263.698344 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -54.604 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -63.040 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: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -702.835252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.835252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.835252 (E_RNA) where: Base-Base interactions energy: -445.064 where: short stacking energy: -221.078 Base-Backbone interact. energy: 1.865 local terms energy: -259.635998 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -61.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -631.450322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.450322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.450322 (E_RNA) where: Base-Base interactions energy: -387.020 where: short stacking energy: -175.999 Base-Backbone interact. energy: -1.553 local terms energy: -242.877957 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -49.629 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: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -413.315721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.315721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.315721 (E_RNA) where: Base-Base interactions energy: -224.544 where: short stacking energy: -128.975 Base-Backbone interact. energy: -0.052 local terms energy: -188.719404 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -272.706793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.706793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.706793 (E_RNA) where: Base-Base interactions energy: -96.787 where: short stacking energy: -85.012 Base-Backbone interact. energy: -0.142 local terms energy: -175.778079 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -248.648106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.648106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.648106 (E_RNA) where: Base-Base interactions energy: -84.564 where: short stacking energy: -63.225 Base-Backbone interact. energy: -1.483 local terms energy: -162.601373 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: 1.634 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) out arg RESULTS//1/ExampleUTR-33f55bab_01 DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -986.812498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.812498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.812498 (E_RNA) where: Base-Base interactions energy: -672.680 where: short stacking energy: -296.687 Base-Backbone interact. energy: -1.837 local terms energy: -312.295818 where: bonds (distance) C4'-P energy: -57.139 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -69.597 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -92.591 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: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -939.963504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.963504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.963504 (E_RNA) where: Base-Base interactions energy: -636.419 where: short stacking energy: -295.247 Base-Backbone interact. energy: -1.014 local terms energy: -302.530022 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -71.255 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -89.177 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: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -871.457886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.457886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.457886 (E_RNA) where: Base-Base interactions energy: -587.541 where: short stacking energy: -281.439 Base-Backbone interact. energy: -0.630 local terms energy: -283.286872 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -63.352 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -82.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -790.030459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.030459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.030459 (E_RNA) where: Base-Base interactions energy: -519.012 where: short stacking energy: -240.977 Base-Backbone interact. energy: -0.528 local terms energy: -270.490743 where: bonds (distance) C4'-P energy: -54.772 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -68.291 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: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -784.476075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.476075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.476075 (E_RNA) where: Base-Base interactions energy: -521.745 where: short stacking energy: -243.580 Base-Backbone interact. energy: 1.047 local terms energy: -263.778666 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -67.790 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -714.966866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.966866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.966866 (E_RNA) where: Base-Base interactions energy: -467.606 where: short stacking energy: -213.846 Base-Backbone interact. energy: -0.564 local terms energy: -246.797064 where: bonds (distance) C4'-P energy: -52.180 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -62.284 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: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -627.480887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.480887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.480887 (E_RNA) where: Base-Base interactions energy: -388.213 where: short stacking energy: -173.245 Base-Backbone interact. energy: 0.196 local terms energy: -239.463865 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -36.754 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: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -431.838378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.838378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.838378 (E_RNA) where: Base-Base interactions energy: -224.551 where: short stacking energy: -136.195 Base-Backbone interact. energy: -0.220 local terms energy: -207.066913 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -30.937 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: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -271.334080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.334080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.334080 (E_RNA) where: Base-Base interactions energy: -110.956 where: short stacking energy: -79.734 Base-Backbone interact. energy: 2.218 local terms energy: -162.596318 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: 7.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -240.953698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.953698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.953698 (E_RNA) where: Base-Base interactions energy: -65.704 where: short stacking energy: -52.253 Base-Backbone interact. energy: -0.979 local terms energy: -174.270028 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: 3.622 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE