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/UTR1-a91242de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/UTR1-a91242de/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/UTR1-a91242de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/UTR1-a91242de/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/UTR1-a91242de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/UTR1-a91242de/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/UTR1-a91242de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/UTR1-a91242de/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/UTR1-a91242de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/UTR1-a91242de/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/UTR1-a91242de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/UTR1-a91242de/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/UTR1-a91242de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/UTR1-a91242de/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/UTR1-a91242de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/UTR1-a91242de/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/UTR1-a91242de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/UTR1-a91242de/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/UTR1-a91242de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/UTR1-a91242de/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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -477.703920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.703920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.703920 (E_RNA) where: Base-Base interactions energy: -237.694 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.177 local terms energy: -239.832983 where: bonds (distance) C4'-P energy: -59.082 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -26.974 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -434.885285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.885285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.885285 (E_RNA) where: Base-Base interactions energy: -214.193 where: short stacking energy: -143.810 Base-Backbone interact. energy: -0.189 local terms energy: -220.503152 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -22.598 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: 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -353.704410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.704410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.704410 (E_RNA) where: Base-Base interactions energy: -176.890 where: short stacking energy: -110.884 Base-Backbone interact. energy: 3.277 local terms energy: -180.091291 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -11.962 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -331.742055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.742055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.742055 (E_RNA) where: Base-Base interactions energy: -147.008 where: short stacking energy: -105.959 Base-Backbone interact. energy: -0.812 local terms energy: -183.921859 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -268.871600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.871600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.871600 (E_RNA) where: Base-Base interactions energy: -101.822 where: short stacking energy: -79.430 Base-Backbone interact. energy: -0.611 local terms energy: -166.438257 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: 2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -249.774363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.774363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.774363 (E_RNA) where: Base-Base interactions energy: -72.752 where: short stacking energy: -71.893 Base-Backbone interact. energy: -0.314 local terms energy: -176.707979 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -26.129 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: 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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -525.788408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.788408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.788408 (E_RNA) where: Base-Base interactions energy: -247.414 where: short stacking energy: -184.328 Base-Backbone interact. energy: -1.611 local terms energy: -276.763012 where: bonds (distance) C4'-P energy: -55.014 bonds (distance) P-C4' energy: -67.461 flat angles C4'-P-C4' energy: -64.663 flat angles P-C4'-P energy: -47.503 tors. eta vs tors. theta energy: -42.123 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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -470.832396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.832396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.832396 (E_RNA) where: Base-Base interactions energy: -220.540 where: short stacking energy: -164.009 Base-Backbone interact. energy: -1.164 local terms energy: -249.128479 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -59.478 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -38.775 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: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -438.937124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.937124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.937124 (E_RNA) where: Base-Base interactions energy: -241.860 where: short stacking energy: -132.944 Base-Backbone interact. energy: -0.015 local terms energy: -197.062402 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -12.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -508.237821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.237821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.237821 (E_RNA) where: Base-Base interactions energy: -292.846 where: short stacking energy: -164.048 Base-Backbone interact. energy: 3.108 local terms energy: -218.499998 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -374.207348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.207348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.207348 (E_RNA) where: Base-Base interactions energy: -166.169 where: short stacking energy: -135.928 Base-Backbone interact. energy: -0.878 local terms energy: -207.159942 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -60.928 flat angles C4'-P-C4' energy: -55.965 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -17.532 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: 4 Temperature: 1.200000 Total energy: -316.427199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.427199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.427199 (E_RNA) where: Base-Base interactions energy: -137.054 where: short stacking energy: -105.670 Base-Backbone interact. energy: 0.323 local terms energy: -179.696716 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -26.725 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -296.989167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.989167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.989167 (E_RNA) where: Base-Base interactions energy: -109.873 where: short stacking energy: -101.881 Base-Backbone interact. energy: 0.697 local terms energy: -187.813757 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -247.423248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.423248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.423248 (E_RNA) where: Base-Base interactions energy: -90.446 where: short stacking energy: -72.374 Base-Backbone interact. energy: -0.544 local terms energy: -156.433262 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: 7.351 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: 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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -550.169574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.169574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.169574 (E_RNA) where: Base-Base interactions energy: -285.107 where: short stacking energy: -171.303 Base-Backbone interact. energy: 1.654 local terms energy: -266.717038 where: bonds (distance) C4'-P energy: -63.302 bonds (distance) P-C4' energy: -60.166 flat angles C4'-P-C4' energy: -66.140 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -444.298574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.298574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.298574 (E_RNA) where: Base-Base interactions energy: -202.348 where: short stacking energy: -167.293 Base-Backbone interact. energy: -1.691 local terms energy: -240.259712 where: bonds (distance) C4'-P energy: -60.196 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -30.739 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: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -535.889608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.889608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.889608 (E_RNA) where: Base-Base interactions energy: -318.415 where: short stacking energy: -155.205 Base-Backbone interact. energy: -2.562 local terms energy: -214.912155 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -483.105675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.105675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.105675 (E_RNA) where: Base-Base interactions energy: -260.416 where: short stacking energy: -142.078 Base-Backbone interact. energy: 0.574 local terms energy: -223.264413 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -54.462 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -26.845 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: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -373.237544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.237544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.237544 (E_RNA) where: Base-Base interactions energy: -175.657 where: short stacking energy: -110.763 Base-Backbone interact. energy: 0.418 local terms energy: -197.998293 where: bonds (distance) C4'-P energy: -57.994 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -343.131762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131762 (E_RNA) where: Base-Base interactions energy: -145.202 where: short stacking energy: -115.153 Base-Backbone interact. energy: 0.966 local terms energy: -198.895266 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -25.970 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: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -264.282899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.282899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.282899 (E_RNA) where: Base-Base interactions energy: -89.088 where: short stacking energy: -72.380 Base-Backbone interact. energy: -0.047 local terms energy: -175.147088 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: 0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -261.152310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.152310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.152310 (E_RNA) where: Base-Base interactions energy: -122.608 where: short stacking energy: -90.089 Base-Backbone interact. energy: -0.597 local terms energy: -137.947395 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: 2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -585.038523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.038523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.038523 (E_RNA) where: Base-Base interactions energy: -314.811 where: short stacking energy: -239.960 Base-Backbone interact. energy: -1.012 local terms energy: -269.215608 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -64.439 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -68.236 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -563.948081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.948081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.948081 (E_RNA) where: Base-Base interactions energy: -312.672 where: short stacking energy: -190.124 Base-Backbone interact. energy: -1.249 local terms energy: -250.027026 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -60.766 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -542.434336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.434336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.434336 (E_RNA) where: Base-Base interactions energy: -294.947 where: short stacking energy: -165.326 Base-Backbone interact. energy: -1.429 local terms energy: -246.058232 where: bonds (distance) C4'-P energy: -52.696 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -62.476 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -423.470193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.470193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.470193 (E_RNA) where: Base-Base interactions energy: -182.831 where: short stacking energy: -161.359 Base-Backbone interact. energy: 0.132 local terms energy: -240.772005 where: bonds (distance) C4'-P energy: -58.329 bonds (distance) P-C4' energy: -58.961 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -32.126 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: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -513.715345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.715345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.715345 (E_RNA) where: Base-Base interactions energy: -269.312 where: short stacking energy: -155.888 Base-Backbone interact. energy: 1.314 local terms energy: -245.717046 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -364.988717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.988717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.988717 (E_RNA) where: Base-Base interactions energy: -172.441 where: short stacking energy: -107.385 Base-Backbone interact. energy: 0.269 local terms energy: -192.816895 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -11.819 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: 6 Temperature: 1.200000 Total energy: -307.995502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.995502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.995502 (E_RNA) where: Base-Base interactions energy: -120.174 where: short stacking energy: -87.893 Base-Backbone interact. energy: -2.055 local terms energy: -185.766603 where: bonds (distance) C4'-P energy: -58.461 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -6.920 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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -278.655364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.655364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.655364 (E_RNA) where: Base-Base interactions energy: -103.564 where: short stacking energy: -83.529 Base-Backbone interact. energy: 0.225 local terms energy: -175.316034 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -2.995 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -269.276962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.276962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.276962 (E_RNA) where: Base-Base interactions energy: -96.299 where: short stacking energy: -89.910 Base-Backbone interact. energy: -0.178 local terms energy: -172.799419 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -569.478263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.478263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.478263 (E_RNA) where: Base-Base interactions energy: -279.040 where: short stacking energy: -232.442 Base-Backbone interact. energy: 1.578 local terms energy: -292.016556 where: bonds (distance) C4'-P energy: -57.807 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -73.358 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: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -581.985637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.985637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.985637 (E_RNA) where: Base-Base interactions energy: -319.855 where: short stacking energy: -191.014 Base-Backbone interact. energy: -2.942 local terms energy: -259.187947 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -61.840 flat angles C4'-P-C4' energy: -63.720 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -44.054 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: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -544.736585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.736585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.736585 (E_RNA) where: Base-Base interactions energy: -306.131 where: short stacking energy: -159.177 Base-Backbone interact. energy: -2.064 local terms energy: -236.541900 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -57.384 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -533.215425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.215425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.215425 (E_RNA) where: Base-Base interactions energy: -270.713 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.800 local terms energy: -261.702181 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -43.588 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -470.194162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.194162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.194162 (E_RNA) where: Base-Base interactions energy: -255.778 where: short stacking energy: -138.548 Base-Backbone interact. energy: -2.876 local terms energy: -211.539874 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -31.341 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: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -412.057331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.057331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.057331 (E_RNA) where: Base-Base interactions energy: -197.887 where: short stacking energy: -126.383 Base-Backbone interact. energy: -1.299 local terms energy: -212.871435 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -27.605 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: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -326.510274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.510274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.510274 (E_RNA) where: Base-Base interactions energy: -156.078 where: short stacking energy: -93.209 Base-Backbone interact. energy: 1.682 local terms energy: -172.113949 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: 0.358 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: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -310.551431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.551431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.551431 (E_RNA) where: Base-Base interactions energy: -120.130 where: short stacking energy: -82.277 Base-Backbone interact. energy: 0.300 local terms energy: -190.721645 where: bonds (distance) C4'-P energy: -59.268 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -1.010 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -284.719775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.719775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.719775 (E_RNA) where: Base-Base interactions energy: -108.243 where: short stacking energy: -58.127 Base-Backbone interact. energy: -3.294 local terms energy: -173.182542 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: 10.000 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: 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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -659.114365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.114365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.114365 (E_RNA) where: Base-Base interactions energy: -386.958 where: short stacking energy: -227.767 Base-Backbone interact. energy: -1.597 local terms energy: -270.559590 where: bonds (distance) C4'-P energy: -58.963 bonds (distance) P-C4' energy: -54.351 flat angles C4'-P-C4' energy: -64.080 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -61.116 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -615.928312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.928312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.928312 (E_RNA) where: Base-Base interactions energy: -318.548 where: short stacking energy: -204.282 Base-Backbone interact. energy: 0.038 local terms energy: -297.418814 where: bonds (distance) C4'-P energy: -59.172 bonds (distance) P-C4' energy: -58.550 flat angles C4'-P-C4' energy: -67.672 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -65.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -598.715627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.715627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715627 (E_RNA) where: Base-Base interactions energy: -340.771 where: short stacking energy: -202.489 Base-Backbone interact. energy: -3.512 local terms energy: -254.433153 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -62.941 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -46.257 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: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -506.894316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.894316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.894316 (E_RNA) where: Base-Base interactions energy: -270.684 where: short stacking energy: -147.624 Base-Backbone interact. energy: 0.775 local terms energy: -236.985472 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -42.428 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -454.422740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.422740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.422740 (E_RNA) where: Base-Base interactions energy: -256.933 where: short stacking energy: -144.060 Base-Backbone interact. energy: 2.741 local terms energy: -200.231190 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -23.749 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: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -418.523719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.523719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.523719 (E_RNA) where: Base-Base interactions energy: -201.908 where: short stacking energy: -122.526 Base-Backbone interact. energy: -0.037 local terms energy: -216.579231 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -24.933 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: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -411.678228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.678228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.678228 (E_RNA) where: Base-Base interactions energy: -224.157 where: short stacking energy: -121.786 Base-Backbone interact. energy: 0.343 local terms energy: -187.863749 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -16.707 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: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -322.778338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.778338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.778338 (E_RNA) where: Base-Base interactions energy: -134.452 where: short stacking energy: -92.996 Base-Backbone interact. energy: -0.615 local terms energy: -187.711318 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -58.476 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -8.636 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: 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: -250.996716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.996716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.996716 (E_RNA) where: Base-Base interactions energy: -113.821 where: short stacking energy: -81.007 Base-Backbone interact. energy: -0.012 local terms energy: -137.164203 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: 0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -701.685323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.685323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.685323 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -236.489 Base-Backbone interact. energy: -2.154 local terms energy: -285.167630 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -64.625 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -33.979 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: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -599.376255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.376255 (E_RNA) where: Base-Base interactions energy: -324.993 where: short stacking energy: -203.597 Base-Backbone interact. energy: -1.605 local terms energy: -272.777973 where: bonds (distance) C4'-P energy: -60.006 bonds (distance) P-C4' energy: -65.540 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -49.151 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: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -573.750445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.750445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.750445 (E_RNA) where: Base-Base interactions energy: -320.558 where: short stacking energy: -175.343 Base-Backbone interact. energy: -0.894 local terms energy: -252.298243 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -36.076 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: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -518.674978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.674978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.674978 (E_RNA) where: Base-Base interactions energy: -286.637 where: short stacking energy: -179.713 Base-Backbone interact. energy: -0.821 local terms energy: -231.216790 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -60.838 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -29.199 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: 9 Temperature: 1.100000 Total energy: -434.636831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.636831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.636831 (E_RNA) where: Base-Base interactions energy: -216.582 where: short stacking energy: -132.237 Base-Backbone interact. energy: -2.459 local terms energy: -215.596007 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -453.025592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.025592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.025592 (E_RNA) where: Base-Base interactions energy: -259.841 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.940 local terms energy: -192.243917 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -60.175 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -16.733 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: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -354.674746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.674746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.674746 (E_RNA) where: Base-Base interactions energy: -172.920 where: short stacking energy: -91.514 Base-Backbone interact. energy: -0.161 local terms energy: -181.594301 where: bonds (distance) C4'-P energy: -55.825 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -35.395 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: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -321.050373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.050373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.050373 (E_RNA) where: Base-Base interactions energy: -128.657 where: short stacking energy: -89.387 Base-Backbone interact. energy: -1.147 local terms energy: -191.246682 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -59.488 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -18.115 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: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -253.422628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.422628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.422628 (E_RNA) where: Base-Base interactions energy: -89.339 where: short stacking energy: -82.513 Base-Backbone interact. energy: -0.054 local terms energy: -164.029623 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -36.098 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: -245.035996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.035996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.035996 (E_RNA) where: Base-Base interactions energy: -87.888 where: short stacking energy: -70.715 Base-Backbone interact. energy: 0.040 local terms energy: -157.187719 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: 8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -710.815304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.815304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.815304 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -227.588 Base-Backbone interact. energy: 1.571 local terms energy: -281.387143 where: bonds (distance) C4'-P energy: -60.296 bonds (distance) P-C4' energy: -62.860 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -48.831 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -584.611616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.611616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.611616 (E_RNA) where: Base-Base interactions energy: -324.626 where: short stacking energy: -229.686 Base-Backbone interact. energy: 2.821 local terms energy: -262.806154 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -59.281 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -51.102 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: 10 Temperature: 1.000000 Total energy: -595.983190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.983190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.983190 (E_RNA) where: Base-Base interactions energy: -335.931 where: short stacking energy: -189.950 Base-Backbone interact. energy: -1.049 local terms energy: -259.003348 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -63.502 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -48.197 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: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -589.133247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.133247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.133247 (E_RNA) where: Base-Base interactions energy: -338.811 where: short stacking energy: -177.147 Base-Backbone interact. energy: -1.416 local terms energy: -248.906306 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -59.011 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -549.045867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.045867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.045867 (E_RNA) where: Base-Base interactions energy: -312.830 where: short stacking energy: -171.127 Base-Backbone interact. energy: -0.721 local terms energy: -235.494665 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -33.748 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: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -410.481073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.481073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.481073 (E_RNA) where: Base-Base interactions energy: -191.382 where: short stacking energy: -120.573 Base-Backbone interact. energy: 0.303 local terms energy: -219.402563 where: bonds (distance) C4'-P energy: -59.116 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -20.536 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: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -324.917884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.917884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.917884 (E_RNA) where: Base-Base interactions energy: -140.205 where: short stacking energy: -92.084 Base-Backbone interact. energy: -1.338 local terms energy: -183.375270 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -3.275 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: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -358.126196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.126196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.126196 (E_RNA) where: Base-Base interactions energy: -170.130 where: short stacking energy: -115.881 Base-Backbone interact. energy: -1.429 local terms energy: -186.567481 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -295.678148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.678148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.678148 (E_RNA) where: Base-Base interactions energy: -144.890 where: short stacking energy: -87.066 Base-Backbone interact. energy: -0.921 local terms energy: -149.866595 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -5.322 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: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -230.425285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.425285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.425285 (E_RNA) where: Base-Base interactions energy: -80.001 where: short stacking energy: -69.674 Base-Backbone interact. energy: -0.614 local terms energy: -149.810232 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: 0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -724.183058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.183058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.183058 (E_RNA) where: Base-Base interactions energy: -448.540 where: short stacking energy: -222.509 Base-Backbone interact. energy: -1.580 local terms energy: -274.063352 where: bonds (distance) C4'-P energy: -59.110 bonds (distance) P-C4' energy: -58.816 flat angles C4'-P-C4' energy: -63.033 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -578.352636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.352636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.352636 (E_RNA) where: Base-Base interactions energy: -321.842 where: short stacking energy: -218.342 Base-Backbone interact. energy: -1.228 local terms energy: -255.283137 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -59.193 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -48.180 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: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -598.648313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.648313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.648313 (E_RNA) where: Base-Base interactions energy: -348.363 where: short stacking energy: -182.983 Base-Backbone interact. energy: -0.813 local terms energy: -249.471459 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -56.576 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -572.774953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.774953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.774953 (E_RNA) where: Base-Base interactions energy: -340.114 where: short stacking energy: -172.195 Base-Backbone interact. energy: -1.108 local terms energy: -231.552927 where: bonds (distance) C4'-P energy: -55.948 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -562.579253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.579253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.579253 (E_RNA) where: Base-Base interactions energy: -324.556 where: short stacking energy: -176.436 Base-Backbone interact. energy: 0.487 local terms energy: -238.509689 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -58.288 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -396.931655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.931655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.931655 (E_RNA) where: Base-Base interactions energy: -182.756 where: short stacking energy: -132.484 Base-Backbone interact. energy: -1.608 local terms energy: -212.568630 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -377.663365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.663365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.663365 (E_RNA) where: Base-Base interactions energy: -175.117 where: short stacking energy: -128.434 Base-Backbone interact. energy: -1.292 local terms energy: -201.253675 where: bonds (distance) C4'-P energy: -55.689 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -59.845 flat angles P-C4'-P energy: -29.492 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: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -345.438949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.438949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.438949 (E_RNA) where: Base-Base interactions energy: -163.778 where: short stacking energy: -97.763 Base-Backbone interact. energy: -3.410 local terms energy: -178.251659 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -54.195 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: 5.577 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: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -281.852394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.852394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.852394 (E_RNA) where: Base-Base interactions energy: -106.357 where: short stacking energy: -93.831 Base-Backbone interact. energy: 0.013 local terms energy: -175.508297 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -57.122 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -15.994 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: 11 Temperature: 1.350000 Total energy: -260.984193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.984193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.984193 (E_RNA) where: Base-Base interactions energy: -94.076 where: short stacking energy: -66.885 Base-Backbone interact. energy: -0.178 local terms energy: -166.729565 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: 13.882 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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -745.137871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.137871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.137871 (E_RNA) where: Base-Base interactions energy: -472.784 where: short stacking energy: -222.523 Base-Backbone interact. energy: 0.353 local terms energy: -272.706698 where: bonds (distance) C4'-P energy: -55.339 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -66.720 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -52.161 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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -612.710391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.710391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.710391 (E_RNA) where: Base-Base interactions energy: -335.025 where: short stacking energy: -205.275 Base-Backbone interact. energy: -1.842 local terms energy: -275.844072 where: bonds (distance) C4'-P energy: -61.369 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -631.873138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.873138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.873138 (E_RNA) where: Base-Base interactions energy: -367.746 where: short stacking energy: -179.422 Base-Backbone interact. energy: -3.862 local terms energy: -260.265561 where: bonds (distance) C4'-P energy: -58.950 bonds (distance) P-C4' energy: -59.372 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -552.482830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.482830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.482830 (E_RNA) where: Base-Base interactions energy: -328.317 where: short stacking energy: -163.955 Base-Backbone interact. energy: -1.426 local terms energy: -222.740274 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -535.072800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.072800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.072800 (E_RNA) where: Base-Base interactions energy: -307.214 where: short stacking energy: -156.864 Base-Backbone interact. energy: 5.656 local terms energy: -233.514602 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -54.465 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -393.709766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.709766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.709766 (E_RNA) where: Base-Base interactions energy: -188.612 where: short stacking energy: -113.832 Base-Backbone interact. energy: -3.923 local terms energy: -201.175120 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -373.262056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.262056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.262056 (E_RNA) where: Base-Base interactions energy: -162.604 where: short stacking energy: -114.370 Base-Backbone interact. energy: -1.276 local terms energy: -209.381872 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -285.266276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.266276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.266276 (E_RNA) where: Base-Base interactions energy: -117.396 where: short stacking energy: -90.047 Base-Backbone interact. energy: -0.123 local terms energy: -167.747645 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -5.951 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: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -274.978631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.978631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.978631 (E_RNA) where: Base-Base interactions energy: -108.494 where: short stacking energy: -76.203 Base-Backbone interact. energy: -0.041 local terms energy: -166.443578 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -2.324 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: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -231.454749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.454749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.454749 (E_RNA) where: Base-Base interactions energy: -83.473 where: short stacking energy: -61.863 Base-Backbone interact. energy: -0.215 local terms energy: -147.766840 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: 9.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -731.722232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.722232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.722232 (E_RNA) where: Base-Base interactions energy: -450.629 where: short stacking energy: -213.924 Base-Backbone interact. energy: 0.597 local terms energy: -281.690529 where: bonds (distance) C4'-P energy: -64.514 bonds (distance) P-C4' energy: -67.929 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -43.386 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: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -670.505479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.505479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.505479 (E_RNA) where: Base-Base interactions energy: -404.702 where: short stacking energy: -217.479 Base-Backbone interact. energy: -1.814 local terms energy: -263.989399 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -52.241 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: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -597.536940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.536940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.536940 (E_RNA) where: Base-Base interactions energy: -344.173 where: short stacking energy: -197.857 Base-Backbone interact. energy: -0.542 local terms energy: -252.822226 where: bonds (distance) C4'-P energy: -58.242 bonds (distance) P-C4' energy: -58.730 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -34.210 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: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -572.459472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.459472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.459472 (E_RNA) where: Base-Base interactions energy: -319.662 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.646 local terms energy: -252.152177 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -58.808 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -47.810 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -520.289884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.289884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.289884 (E_RNA) where: Base-Base interactions energy: -295.002 where: short stacking energy: -181.905 Base-Backbone interact. energy: -0.431 local terms energy: -224.856465 where: bonds (distance) C4'-P energy: -60.479 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -399.498450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.498450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.498450 (E_RNA) where: Base-Base interactions energy: -195.373 where: short stacking energy: -105.257 Base-Backbone interact. energy: -1.493 local terms energy: -202.633252 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -8.950 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: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -368.072558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.072558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.072558 (E_RNA) where: Base-Base interactions energy: -187.746 where: short stacking energy: -117.035 Base-Backbone interact. energy: -1.702 local terms energy: -178.624584 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -369.695124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.695124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.695124 (E_RNA) where: Base-Base interactions energy: -191.181 where: short stacking energy: -115.980 Base-Backbone interact. energy: 6.641 local terms energy: -185.155288 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -251.408448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.408448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.408448 (E_RNA) where: Base-Base interactions energy: -121.228 where: short stacking energy: -75.384 Base-Backbone interact. energy: -0.818 local terms energy: -129.362524 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: 4.714 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -237.733079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.733079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.733079 (E_RNA) where: Base-Base interactions energy: -86.482 where: short stacking energy: -71.883 Base-Backbone interact. energy: 0.562 local terms energy: -151.813499 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -31.289 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: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -758.032596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.032596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.032596 (E_RNA) where: Base-Base interactions energy: -487.899 where: short stacking energy: -231.248 Base-Backbone interact. energy: -1.167 local terms energy: -268.966221 where: bonds (distance) C4'-P energy: -53.473 bonds (distance) P-C4' energy: -61.066 flat angles C4'-P-C4' energy: -61.545 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -660.892261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.892261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.892261 (E_RNA) where: Base-Base interactions energy: -418.320 where: short stacking energy: -203.903 Base-Backbone interact. energy: -1.986 local terms energy: -240.586120 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -59.391 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -665.568856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.568856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.568856 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -209.672 Base-Backbone interact. energy: 0.446 local terms energy: -257.674373 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -62.770 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -55.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -555.351821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.351821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.351821 (E_RNA) where: Base-Base interactions energy: -316.867 where: short stacking energy: -170.974 Base-Backbone interact. energy: -1.583 local terms energy: -236.901100 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -483.143704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.143704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.143704 (E_RNA) where: Base-Base interactions energy: -245.974 where: short stacking energy: -137.837 Base-Backbone interact. energy: -1.919 local terms energy: -235.250151 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -63.424 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -33.490 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: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -496.405416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.405416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.405416 (E_RNA) where: Base-Base interactions energy: -293.805 where: short stacking energy: -139.989 Base-Backbone interact. energy: 2.281 local terms energy: -204.881191 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -377.793737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.793737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.793737 (E_RNA) where: Base-Base interactions energy: -194.409 where: short stacking energy: -106.846 Base-Backbone interact. energy: -0.683 local terms energy: -182.701560 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -13.345 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: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -348.295986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.295986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.295986 (E_RNA) where: Base-Base interactions energy: -166.128 where: short stacking energy: -100.964 Base-Backbone interact. energy: 1.013 local terms energy: -183.181199 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -13.029 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: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -245.742785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.742785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.742785 (E_RNA) where: Base-Base interactions energy: -85.645 where: short stacking energy: -68.491 Base-Backbone interact. energy: -1.525 local terms energy: -158.572521 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: 8.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -246.983357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.983357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.983357 (E_RNA) where: Base-Base interactions energy: -89.491 where: short stacking energy: -68.330 Base-Backbone interact. energy: 0.580 local terms energy: -158.072054 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: 8.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -760.072895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.072895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.072895 (E_RNA) where: Base-Base interactions energy: -465.809 where: short stacking energy: -223.229 Base-Backbone interact. energy: -1.252 local terms energy: -293.012775 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -65.007 flat angles C4'-P-C4' energy: -67.538 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -59.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -710.310921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.310921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.310921 (E_RNA) where: Base-Base interactions energy: -452.213 where: short stacking energy: -240.251 Base-Backbone interact. energy: 0.677 local terms energy: -258.774910 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -61.877 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -55.199 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: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -629.567931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.567931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.567931 (E_RNA) where: Base-Base interactions energy: -388.140 where: short stacking energy: -178.441 Base-Backbone interact. energy: -0.342 local terms energy: -241.085986 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -59.688 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -32.049 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: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -534.534895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.534895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.534895 (E_RNA) where: Base-Base interactions energy: -282.010 where: short stacking energy: -180.106 Base-Backbone interact. energy: -0.396 local terms energy: -252.129015 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -64.250 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -45.227 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -547.214729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.214729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.214729 (E_RNA) where: Base-Base interactions energy: -322.618 where: short stacking energy: -187.225 Base-Backbone interact. energy: -0.799 local terms energy: -223.797052 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -569.586513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.586513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.586513 (E_RNA) where: Base-Base interactions energy: -317.326 where: short stacking energy: -169.308 Base-Backbone interact. energy: 2.119 local terms energy: -254.379260 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -56.793 flat angles C4'-P-C4' energy: -65.272 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -425.227579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.227579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.227579 (E_RNA) where: Base-Base interactions energy: -218.542 where: short stacking energy: -108.009 Base-Backbone interact. energy: -1.795 local terms energy: -204.890372 where: bonds (distance) C4'-P energy: -62.993 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -388.234872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.234872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.234872 (E_RNA) where: Base-Base interactions energy: -188.327 where: short stacking energy: -109.078 Base-Backbone interact. energy: -0.551 local terms energy: -199.357798 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -14.465 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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -259.596250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.596250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.596250 (E_RNA) where: Base-Base interactions energy: -78.807 where: short stacking energy: -74.773 Base-Backbone interact. energy: -0.350 local terms energy: -180.439416 where: bonds (distance) C4'-P energy: -58.305 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: 1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -247.369400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.369400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.369400 (E_RNA) where: Base-Base interactions energy: -97.965 where: short stacking energy: -89.151 Base-Backbone interact. energy: -0.215 local terms energy: -149.189089 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -14.217 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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -793.615596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.615596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.615596 (E_RNA) where: Base-Base interactions energy: -519.927 where: short stacking energy: -245.070 Base-Backbone interact. energy: -1.195 local terms energy: -272.493988 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -66.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -717.023807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.023807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.023807 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -244.447 Base-Backbone interact. energy: 0.184 local terms energy: -281.005793 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -63.211 flat angles C4'-P-C4' energy: -66.433 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -66.639 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: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -685.798206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.798206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.798206 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -221.964 Base-Backbone interact. energy: -0.947 local terms energy: -251.110405 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -594.393014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.393014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.393014 (E_RNA) where: Base-Base interactions energy: -352.714 where: short stacking energy: -186.988 Base-Backbone interact. energy: -1.178 local terms energy: -240.500733 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -564.335299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.335299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335299 (E_RNA) where: Base-Base interactions energy: -342.272 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.940 local terms energy: -221.123596 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -32.456 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: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -555.134851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.134851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.134851 (E_RNA) where: Base-Base interactions energy: -328.742 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.593 local terms energy: -225.799450 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -423.059831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.059831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.059831 (E_RNA) where: Base-Base interactions energy: -229.076 where: short stacking energy: -143.551 Base-Backbone interact. energy: 0.370 local terms energy: -194.353545 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -17.483 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: 16 Temperature: 1.250000 Total energy: -357.327344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.327344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.327344 (E_RNA) where: Base-Base interactions energy: -173.097 where: short stacking energy: -95.197 Base-Backbone interact. energy: 2.192 local terms energy: -186.421733 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -56.731 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -2.926 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: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -263.247372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.247372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.247372 (E_RNA) where: Base-Base interactions energy: -94.128 where: short stacking energy: -69.856 Base-Backbone interact. energy: -1.913 local terms energy: -167.206429 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -29.536 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: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -228.563835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.563835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.563835 (E_RNA) where: Base-Base interactions energy: -78.575 where: short stacking energy: -71.486 Base-Backbone interact. energy: -0.711 local terms energy: -149.278014 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: 10.902 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: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -786.384779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.384779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.384779 (E_RNA) where: Base-Base interactions energy: -515.320 where: short stacking energy: -247.152 Base-Backbone interact. energy: -0.434 local terms energy: -270.630882 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -59.128 flat angles C4'-P-C4' energy: -57.396 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -64.015 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: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -713.157727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.157727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.157727 (E_RNA) where: Base-Base interactions energy: -437.014 where: short stacking energy: -211.856 Base-Backbone interact. energy: 0.024 local terms energy: -276.166876 where: bonds (distance) C4'-P energy: -58.294 bonds (distance) P-C4' energy: -61.707 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -719.161989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.161989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.161989 (E_RNA) where: Base-Base interactions energy: -456.429 where: short stacking energy: -213.894 Base-Backbone interact. energy: -1.662 local terms energy: -261.070808 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -604.383996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.383996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.383996 (E_RNA) where: Base-Base interactions energy: -352.856 where: short stacking energy: -174.876 Base-Backbone interact. energy: -1.277 local terms energy: -250.250034 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -58.362 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -543.311043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.311043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.311043 (E_RNA) where: Base-Base interactions energy: -333.859 where: short stacking energy: -143.848 Base-Backbone interact. energy: -1.929 local terms energy: -207.523135 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -573.950748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.950748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.950748 (E_RNA) where: Base-Base interactions energy: -341.771 where: short stacking energy: -158.771 Base-Backbone interact. energy: 1.276 local terms energy: -233.455982 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -43.472 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: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -393.850158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.850158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.850158 (E_RNA) where: Base-Base interactions energy: -206.621 where: short stacking energy: -129.214 Base-Backbone interact. energy: 1.318 local terms energy: -188.546983 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -339.688789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.688789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.688789 (E_RNA) where: Base-Base interactions energy: -132.548 where: short stacking energy: -96.385 Base-Backbone interact. energy: -0.607 local terms energy: -206.533471 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -10.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -317.427960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.427960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.427960 (E_RNA) where: Base-Base interactions energy: -135.612 where: short stacking energy: -98.299 Base-Backbone interact. energy: -0.964 local terms energy: -180.851449 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: 0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -259.079036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.079036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.079036 (E_RNA) where: Base-Base interactions energy: -97.601 where: short stacking energy: -77.002 Base-Backbone interact. energy: -0.262 local terms energy: -161.216614 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: 11.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -811.505651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.505651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.505651 (E_RNA) where: Base-Base interactions energy: -519.361 where: short stacking energy: -264.271 Base-Backbone interact. energy: -0.680 local terms energy: -291.465305 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -58.944 flat angles C4'-P-C4' energy: -68.096 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -70.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -754.226165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.226165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.226165 (E_RNA) where: Base-Base interactions energy: -467.106 where: short stacking energy: -226.786 Base-Backbone interact. energy: -0.895 local terms energy: -286.225001 where: bonds (distance) C4'-P energy: -64.562 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -67.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -671.610642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.610642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.610642 (E_RNA) where: Base-Base interactions energy: -399.456 where: short stacking energy: -220.303 Base-Backbone interact. energy: 1.935 local terms energy: -274.089680 where: bonds (distance) C4'-P energy: -63.010 bonds (distance) P-C4' energy: -63.856 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -685.229609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.229609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.229609 (E_RNA) where: Base-Base interactions energy: -437.670 where: short stacking energy: -207.530 Base-Backbone interact. energy: -1.573 local terms energy: -245.986431 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -58.111 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -48.237 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: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -581.171581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.171581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.171581 (E_RNA) where: Base-Base interactions energy: -340.063 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.951 local terms energy: -240.158307 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -580.007035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.007035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.007035 (E_RNA) where: Base-Base interactions energy: -341.766 where: short stacking energy: -156.571 Base-Backbone interact. energy: -1.171 local terms energy: -237.070493 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -29.671 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: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -372.716181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.716181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.716181 (E_RNA) where: Base-Base interactions energy: -170.128 where: short stacking energy: -101.389 Base-Backbone interact. energy: -0.391 local terms energy: -202.196590 where: bonds (distance) C4'-P energy: -60.021 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -5.054 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: 18 Temperature: 1.250000 Total energy: -352.729001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.729001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.729001 (E_RNA) where: Base-Base interactions energy: -159.534 where: short stacking energy: -112.331 Base-Backbone interact. energy: -0.647 local terms energy: -192.548085 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -25.890 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -276.336899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.336899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.336899 (E_RNA) where: Base-Base interactions energy: -116.510 where: short stacking energy: -103.149 Base-Backbone interact. energy: -0.740 local terms energy: -159.086931 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: 3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -267.526958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.526958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.526958 (E_RNA) where: Base-Base interactions energy: -123.077 where: short stacking energy: -79.508 Base-Backbone interact. energy: 0.182 local terms energy: -144.632331 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: 8.540 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: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -793.357303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.357303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.357303 (E_RNA) where: Base-Base interactions energy: -518.482 where: short stacking energy: -246.684 Base-Backbone interact. energy: -1.374 local terms energy: -273.501428 where: bonds (distance) C4'-P energy: -57.953 bonds (distance) P-C4' energy: -61.499 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -733.913195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.913195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.913195 (E_RNA) where: Base-Base interactions energy: -460.376 where: short stacking energy: -243.207 Base-Backbone interact. energy: 1.432 local terms energy: -274.970137 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -67.189 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -63.637 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: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -677.015854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.015854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.015854 (E_RNA) where: Base-Base interactions energy: -414.662 where: short stacking energy: -221.584 Base-Backbone interact. energy: 0.168 local terms energy: -262.522192 where: bonds (distance) C4'-P energy: -63.089 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -47.935 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -669.544663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.544663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.544663 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -208.274 Base-Backbone interact. energy: -2.543 local terms energy: -230.300793 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -599.380542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.380542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.380542 (E_RNA) where: Base-Base interactions energy: -375.609 where: short stacking energy: -192.184 Base-Backbone interact. energy: 1.590 local terms energy: -225.361181 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -44.670 tors. eta vs tors. theta energy: -42.471 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: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -576.984386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.984386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.984386 (E_RNA) where: Base-Base interactions energy: -364.843 where: short stacking energy: -171.817 Base-Backbone interact. energy: 2.237 local terms energy: -214.378703 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -374.160838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.160838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.160838 (E_RNA) where: Base-Base interactions energy: -163.588 where: short stacking energy: -108.745 Base-Backbone interact. energy: -0.408 local terms energy: -210.165124 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -17.270 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: 19 Temperature: 1.250000 Total energy: -336.549246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.549246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.549246 (E_RNA) where: Base-Base interactions energy: -159.930 where: short stacking energy: -86.147 Base-Backbone interact. energy: 0.738 local terms energy: -177.357196 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -3.381 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: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -249.287221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.287221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.287221 (E_RNA) where: Base-Base interactions energy: -89.550 where: short stacking energy: -73.384 Base-Backbone interact. energy: 1.601 local terms energy: -161.338440 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: 6.929 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: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -245.880988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.880988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.880988 (E_RNA) where: Base-Base interactions energy: -85.381 where: short stacking energy: -74.353 Base-Backbone interact. energy: 1.850 local terms energy: -162.350304 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: 6.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -820.602414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.602414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.602414 (E_RNA) where: Base-Base interactions energy: -539.783 where: short stacking energy: -249.005 Base-Backbone interact. energy: -1.085 local terms energy: -279.734052 where: bonds (distance) C4'-P energy: -64.116 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -62.161 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: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -740.931524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.931524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.931524 (E_RNA) where: Base-Base interactions energy: -469.714 where: short stacking energy: -249.509 Base-Backbone interact. energy: -1.089 local terms energy: -270.128215 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -70.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -729.335626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.335626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.335626 (E_RNA) where: Base-Base interactions energy: -459.512 where: short stacking energy: -238.061 Base-Backbone interact. energy: -3.306 local terms energy: -266.517748 where: bonds (distance) C4'-P energy: -58.615 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -37.001 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -658.174264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.174264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.174264 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -198.319 Base-Backbone interact. energy: -0.822 local terms energy: -261.709941 where: bonds (distance) C4'-P energy: -61.651 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -48.223 tors. eta vs tors. theta energy: -45.504 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: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -639.129824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.129824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.129824 (E_RNA) where: Base-Base interactions energy: -405.026 where: short stacking energy: -198.643 Base-Backbone interact. energy: 0.032 local terms energy: -234.135261 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -41.509 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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -574.384562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.384562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.384562 (E_RNA) where: Base-Base interactions energy: -349.156 where: short stacking energy: -170.348 Base-Backbone interact. energy: 0.388 local terms energy: -225.616506 where: bonds (distance) C4'-P energy: -57.850 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -412.965065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.965065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.965065 (E_RNA) where: Base-Base interactions energy: -215.303 where: short stacking energy: -116.618 Base-Backbone interact. energy: -0.638 local terms energy: -197.023963 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -57.738 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -8.759 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: 20 Temperature: 1.250000 Total energy: -338.322457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.322457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.322457 (E_RNA) where: Base-Base interactions energy: -150.034 where: short stacking energy: -102.895 Base-Backbone interact. energy: 0.198 local terms energy: -188.486458 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -248.784025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.784025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.784025 (E_RNA) where: Base-Base interactions energy: -83.231 where: short stacking energy: -77.227 Base-Backbone interact. energy: -1.461 local terms energy: -164.092199 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -246.798562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.798562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.798562 (E_RNA) where: Base-Base interactions energy: -97.026 where: short stacking energy: -69.332 Base-Backbone interact. energy: 1.651 local terms energy: -151.423429 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: 3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -829.736941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.736941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.736941 (E_RNA) where: Base-Base interactions energy: -535.871 where: short stacking energy: -230.918 Base-Backbone interact. energy: 0.264 local terms energy: -294.130326 where: bonds (distance) C4'-P energy: -60.724 bonds (distance) P-C4' energy: -63.736 flat angles C4'-P-C4' energy: -63.230 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -62.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -758.032313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.032313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.032313 (E_RNA) where: Base-Base interactions energy: -474.790 where: short stacking energy: -249.725 Base-Backbone interact. energy: -0.802 local terms energy: -282.440941 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -63.133 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -71.598 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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -731.391351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.391351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.391351 (E_RNA) where: Base-Base interactions energy: -463.245 where: short stacking energy: -201.901 Base-Backbone interact. energy: -1.362 local terms energy: -266.784332 where: bonds (distance) C4'-P energy: -62.626 bonds (distance) P-C4' energy: -61.409 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -43.217 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: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -683.931477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.931477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.931477 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -229.029 Base-Backbone interact. energy: 0.835 local terms energy: -252.875196 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -596.206112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.206112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.206112 (E_RNA) where: Base-Base interactions energy: -369.386 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.558 local terms energy: -226.261718 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -542.993343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.993343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.993343 (E_RNA) where: Base-Base interactions energy: -297.539 where: short stacking energy: -146.034 Base-Backbone interact. energy: -0.325 local terms energy: -245.128579 where: bonds (distance) C4'-P energy: -59.181 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -62.295 flat angles P-C4'-P energy: -34.954 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: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -466.861194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.861194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.861194 (E_RNA) where: Base-Base interactions energy: -257.365 where: short stacking energy: -135.546 Base-Backbone interact. energy: -1.294 local terms energy: -208.201778 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -26.891 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: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -301.716475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.716475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.716475 (E_RNA) where: Base-Base interactions energy: -109.501 where: short stacking energy: -95.503 Base-Backbone interact. energy: 0.328 local terms energy: -192.543450 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -62.882 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: 1.624 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: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -319.746973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.746973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.746973 (E_RNA) where: Base-Base interactions energy: -145.726 where: short stacking energy: -88.619 Base-Backbone interact. energy: -1.876 local terms energy: -172.144676 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -58.241 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -238.022970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.022970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.022970 (E_RNA) where: Base-Base interactions energy: -76.812 where: short stacking energy: -65.675 Base-Backbone interact. energy: -0.145 local terms energy: -161.065821 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -5.467 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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -843.044880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.044880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.044880 (E_RNA) where: Base-Base interactions energy: -560.143 where: short stacking energy: -241.956 Base-Backbone interact. energy: -2.032 local terms energy: -280.870119 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -58.986 flat angles C4'-P-C4' energy: -63.644 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -62.629 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: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -739.219791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.219791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.219791 (E_RNA) where: Base-Base interactions energy: -472.722 where: short stacking energy: -235.423 Base-Backbone interact. energy: 0.896 local terms energy: -267.393815 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -61.720 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -68.917 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: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -701.993308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.993308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.993308 (E_RNA) where: Base-Base interactions energy: -462.377 where: short stacking energy: -218.954 Base-Backbone interact. energy: -1.334 local terms energy: -238.282928 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -62.198 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -642.397971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.397971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.397971 (E_RNA) where: Base-Base interactions energy: -373.202 where: short stacking energy: -187.459 Base-Backbone interact. energy: -0.254 local terms energy: -268.942212 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -69.210 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -48.554 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: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -611.617240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.617240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.617240 (E_RNA) where: Base-Base interactions energy: -402.024 where: short stacking energy: -188.009 Base-Backbone interact. energy: 0.660 local terms energy: -210.253037 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -32.195 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: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -550.162251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.162251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.162251 (E_RNA) where: Base-Base interactions energy: -340.649 where: short stacking energy: -171.323 Base-Backbone interact. energy: 2.173 local terms energy: -211.686948 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -28.668 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: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -478.676222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.676222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.676222 (E_RNA) where: Base-Base interactions energy: -258.509 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.858 local terms energy: -219.308600 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -280.443735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.443735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.443735 (E_RNA) where: Base-Base interactions energy: -117.559 where: short stacking energy: -95.475 Base-Backbone interact. energy: 2.145 local terms energy: -165.030398 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: 3.750 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: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -332.835336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.835336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.835336 (E_RNA) where: Base-Base interactions energy: -162.605 where: short stacking energy: -83.134 Base-Backbone interact. energy: -0.914 local terms energy: -169.315751 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: 2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -249.856793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.856793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.856793 (E_RNA) where: Base-Base interactions energy: -93.130 where: short stacking energy: -55.317 Base-Backbone interact. energy: 1.182 local terms energy: -157.909274 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: 16.637 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: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -831.473030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.473030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.473030 (E_RNA) where: Base-Base interactions energy: -553.433 where: short stacking energy: -247.812 Base-Backbone interact. energy: -2.000 local terms energy: -276.040755 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -67.526 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -786.995269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.995269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.995269 (E_RNA) where: Base-Base interactions energy: -493.845 where: short stacking energy: -235.638 Base-Backbone interact. energy: -0.266 local terms energy: -292.884465 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -44.185 tors. eta vs tors. theta energy: -68.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -716.498845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.498845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.498845 (E_RNA) where: Base-Base interactions energy: -443.602 where: short stacking energy: -206.231 Base-Backbone interact. energy: -1.433 local terms energy: -271.464434 where: bonds (distance) C4'-P energy: -63.166 bonds (distance) P-C4' energy: -57.877 flat angles C4'-P-C4' energy: -64.324 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -668.609514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.609514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.609514 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -186.276 Base-Backbone interact. energy: 0.065 local terms energy: -250.163800 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -64.839 flat angles C4'-P-C4' energy: -62.899 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -627.733778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.733778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.733778 (E_RNA) where: Base-Base interactions energy: -400.710 where: short stacking energy: -196.894 Base-Backbone interact. energy: -0.123 local terms energy: -226.900899 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -42.994 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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -561.542383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.542383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.542383 (E_RNA) where: Base-Base interactions energy: -342.472 where: short stacking energy: -184.317 Base-Backbone interact. energy: 2.346 local terms energy: -221.416384 where: bonds (distance) C4'-P energy: -55.733 bonds (distance) P-C4' energy: -60.716 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -495.924040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.924040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.924040 (E_RNA) where: Base-Base interactions energy: -281.089 where: short stacking energy: -142.029 Base-Backbone interact. energy: 0.190 local terms energy: -215.025196 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -344.128801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.128801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.128801 (E_RNA) where: Base-Base interactions energy: -155.704 where: short stacking energy: -85.157 Base-Backbone interact. energy: -1.000 local terms energy: -187.424757 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -58.381 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -4.933 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: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -267.207606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.207606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.207606 (E_RNA) where: Base-Base interactions energy: -85.438 where: short stacking energy: -81.103 Base-Backbone interact. energy: -2.206 local terms energy: -179.563497 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: 0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -245.496923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.496923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.496923 (E_RNA) where: Base-Base interactions energy: -79.507 where: short stacking energy: -65.388 Base-Backbone interact. energy: 1.310 local terms energy: -167.299877 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -54.432 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: 3.438 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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -824.389898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.389898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.389898 (E_RNA) where: Base-Base interactions energy: -555.496 where: short stacking energy: -219.489 Base-Backbone interact. energy: -3.236 local terms energy: -265.657565 where: bonds (distance) C4'-P energy: -63.635 bonds (distance) P-C4' energy: -62.046 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -790.870985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.870985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.870985 (E_RNA) where: Base-Base interactions energy: -494.297 where: short stacking energy: -245.129 Base-Backbone interact. energy: 0.080 local terms energy: -296.653219 where: bonds (distance) C4'-P energy: -62.441 bonds (distance) P-C4' energy: -61.483 flat angles C4'-P-C4' energy: -65.545 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -69.895 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: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -740.979468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.979468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.979468 (E_RNA) where: Base-Base interactions energy: -495.076 where: short stacking energy: -238.963 Base-Backbone interact. energy: -0.628 local terms energy: -245.275321 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -685.218313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.218313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.218313 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -213.261 Base-Backbone interact. energy: -0.752 local terms energy: -251.460894 where: bonds (distance) C4'-P energy: -59.939 bonds (distance) P-C4' energy: -58.802 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -41.984 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: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -594.488360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.488360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.488360 (E_RNA) where: Base-Base interactions energy: -355.797 where: short stacking energy: -172.671 Base-Backbone interact. energy: -3.389 local terms energy: -235.302111 where: bonds (distance) C4'-P energy: -56.492 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -61.164 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -555.985323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.985323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.985323 (E_RNA) where: Base-Base interactions energy: -331.902 where: short stacking energy: -151.158 Base-Backbone interact. energy: 0.005 local terms energy: -224.087979 where: bonds (distance) C4'-P energy: -57.718 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -509.210741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.210741 (E_RNA) where: Base-Base interactions energy: -290.828 where: short stacking energy: -166.335 Base-Backbone interact. energy: -1.529 local terms energy: -216.853408 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -355.919062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.919062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.919062 (E_RNA) where: Base-Base interactions energy: -177.355 where: short stacking energy: -108.412 Base-Backbone interact. energy: -0.519 local terms energy: -178.044415 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -14.742 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: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -279.586890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.586890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.586890 (E_RNA) where: Base-Base interactions energy: -95.211 where: short stacking energy: -83.758 Base-Backbone interact. energy: 4.211 local terms energy: -188.587562 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -60.898 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -260.048763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.048763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.048763 (E_RNA) where: Base-Base interactions energy: -93.161 where: short stacking energy: -89.205 Base-Backbone interact. energy: 2.492 local terms energy: -169.379557 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -10.676 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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -819.760698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.760698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.760698 (E_RNA) where: Base-Base interactions energy: -549.065 where: short stacking energy: -219.230 Base-Backbone interact. energy: -1.843 local terms energy: -268.852728 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -794.607082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.607082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.607082 (E_RNA) where: Base-Base interactions energy: -498.253 where: short stacking energy: -235.697 Base-Backbone interact. energy: -0.935 local terms energy: -295.419696 where: bonds (distance) C4'-P energy: -60.296 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -66.303 flat angles P-C4'-P energy: -42.456 tors. eta vs tors. theta energy: -69.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -716.174440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.174440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.174440 (E_RNA) where: Base-Base interactions energy: -459.697 where: short stacking energy: -215.195 Base-Backbone interact. energy: -1.653 local terms energy: -254.824778 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -705.042178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.042178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.042178 (E_RNA) where: Base-Base interactions energy: -465.502 where: short stacking energy: -202.282 Base-Backbone interact. energy: 1.097 local terms energy: -240.636220 where: bonds (distance) C4'-P energy: -71.051 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -637.069996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.069996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.069996 (E_RNA) where: Base-Base interactions energy: -392.949 where: short stacking energy: -200.236 Base-Backbone interact. energy: -0.332 local terms energy: -243.789842 where: bonds (distance) C4'-P energy: -53.693 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -48.477 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: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -535.823732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.823732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.823732 (E_RNA) where: Base-Base interactions energy: -313.523 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.794 local terms energy: -221.507268 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -35.751 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: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -497.509879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.509879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.509879 (E_RNA) where: Base-Base interactions energy: -283.446 where: short stacking energy: -142.769 Base-Backbone interact. energy: 0.677 local terms energy: -214.741253 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -351.098633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.098633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.098633 (E_RNA) where: Base-Base interactions energy: -153.948 where: short stacking energy: -103.329 Base-Backbone interact. energy: 1.631 local terms energy: -198.780719 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -52.930 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -263.650576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.650576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.650576 (E_RNA) where: Base-Base interactions energy: -81.004 where: short stacking energy: -73.888 Base-Backbone interact. energy: -1.111 local terms energy: -181.534893 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -235.277560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.277560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.277560 (E_RNA) where: Base-Base interactions energy: -85.686 where: short stacking energy: -81.820 Base-Backbone interact. energy: 4.239 local terms energy: -153.830731 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -4.676 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: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -829.007458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.007458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.007458 (E_RNA) where: Base-Base interactions energy: -534.028 where: short stacking energy: -221.342 Base-Backbone interact. energy: -2.451 local terms energy: -292.527744 where: bonds (distance) C4'-P energy: -62.880 bonds (distance) P-C4' energy: -64.384 flat angles C4'-P-C4' energy: -65.272 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -762.171715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.171715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.171715 (E_RNA) where: Base-Base interactions energy: -493.487 where: short stacking energy: -221.873 Base-Backbone interact. energy: -0.263 local terms energy: -268.422289 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -62.622 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -64.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -700.993042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.993042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.993042 (E_RNA) where: Base-Base interactions energy: -448.059 where: short stacking energy: -209.433 Base-Backbone interact. energy: -1.709 local terms energy: -251.225398 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -59.875 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -702.790122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.790122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.790122 (E_RNA) where: Base-Base interactions energy: -448.247 where: short stacking energy: -204.655 Base-Backbone interact. energy: -1.791 local terms energy: -252.752703 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -63.279 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -53.572 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: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -597.748864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.748864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.748864 (E_RNA) where: Base-Base interactions energy: -362.307 where: short stacking energy: -186.950 Base-Backbone interact. energy: 1.842 local terms energy: -237.284295 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -39.112 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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -583.118715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.118715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.118715 (E_RNA) where: Base-Base interactions energy: -370.653 where: short stacking energy: -168.278 Base-Backbone interact. energy: -2.195 local terms energy: -210.270729 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -508.793730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.793730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.793730 (E_RNA) where: Base-Base interactions energy: -302.055 where: short stacking energy: -156.996 Base-Backbone interact. energy: 2.280 local terms energy: -209.018354 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -37.419 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: 26 Temperature: 1.250000 Total energy: -373.185994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.185994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.185994 (E_RNA) where: Base-Base interactions energy: -180.312 where: short stacking energy: -117.623 Base-Backbone interact. energy: 3.673 local terms energy: -196.546894 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -266.644560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.644560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.644560 (E_RNA) where: Base-Base interactions energy: -89.989 where: short stacking energy: -77.788 Base-Backbone interact. energy: -2.604 local terms energy: -174.051510 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -57.626 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -0.264 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: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -224.129128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.129128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.129128 (E_RNA) where: Base-Base interactions energy: -82.407 where: short stacking energy: -57.401 Base-Backbone interact. energy: 3.847 local terms energy: -145.569157 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: 17.676 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: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -840.677937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.677937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.677937 (E_RNA) where: Base-Base interactions energy: -560.829 where: short stacking energy: -247.287 Base-Backbone interact. energy: -2.604 local terms energy: -277.244699 where: bonds (distance) C4'-P energy: -58.719 bonds (distance) P-C4' energy: -62.933 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -64.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -748.097504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.097504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.097504 (E_RNA) where: Base-Base interactions energy: -473.573 where: short stacking energy: -228.502 Base-Backbone interact. energy: -0.490 local terms energy: -274.034470 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -61.161 flat angles C4'-P-C4' energy: -62.220 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -56.954 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: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -726.820016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.820016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.820016 (E_RNA) where: Base-Base interactions energy: -475.780 where: short stacking energy: -219.196 Base-Backbone interact. energy: -1.064 local terms energy: -249.975465 where: bonds (distance) C4'-P energy: -55.182 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -40.972 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: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -720.301798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.301798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.301798 (E_RNA) where: Base-Base interactions energy: -464.178 where: short stacking energy: -220.368 Base-Backbone interact. energy: -0.874 local terms energy: -255.249562 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -64.389 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -56.523 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: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -580.288699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.288699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.288699 (E_RNA) where: Base-Base interactions energy: -330.469 where: short stacking energy: -178.835 Base-Backbone interact. energy: 3.852 local terms energy: -253.671622 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -63.325 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -47.410 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: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -589.039305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.039305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.039305 (E_RNA) where: Base-Base interactions energy: -347.295 where: short stacking energy: -186.274 Base-Backbone interact. energy: 0.731 local terms energy: -242.474708 where: bonds (distance) C4'-P energy: -62.169 bonds (distance) P-C4' energy: -52.914 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -513.457398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.457398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.457398 (E_RNA) where: Base-Base interactions energy: -307.059 where: short stacking energy: -166.263 Base-Backbone interact. energy: 0.197 local terms energy: -206.595057 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -33.708 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: 27 Temperature: 1.250000 Total energy: -355.873438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.873438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.873438 (E_RNA) where: Base-Base interactions energy: -169.225 where: short stacking energy: -109.116 Base-Backbone interact. energy: -2.030 local terms energy: -184.617952 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -13.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -261.427885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.427885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.427885 (E_RNA) where: Base-Base interactions energy: -89.997 where: short stacking energy: -70.050 Base-Backbone interact. energy: -1.341 local terms energy: -170.090269 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: 7.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -235.477410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.477410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.477410 (E_RNA) where: Base-Base interactions energy: -80.539 where: short stacking energy: -78.460 Base-Backbone interact. energy: -0.865 local terms energy: -154.073367 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -857.380110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.380110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.380110 (E_RNA) where: Base-Base interactions energy: -567.137 where: short stacking energy: -259.171 Base-Backbone interact. energy: -3.254 local terms energy: -286.989117 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -64.618 flat angles P-C4'-P energy: -48.439 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -763.541563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.541563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.541563 (E_RNA) where: Base-Base interactions energy: -494.991 where: short stacking energy: -228.424 Base-Backbone interact. energy: -0.366 local terms energy: -268.184195 where: bonds (distance) C4'-P energy: -60.421 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -65.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -731.335580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.335580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.335580 (E_RNA) where: Base-Base interactions energy: -460.294 where: short stacking energy: -218.214 Base-Backbone interact. energy: -2.265 local terms energy: -268.776013 where: bonds (distance) C4'-P energy: -60.408 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -55.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -676.425594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.425594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.425594 (E_RNA) where: Base-Base interactions energy: -436.843 where: short stacking energy: -196.111 Base-Backbone interact. energy: 0.004 local terms energy: -239.586942 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -51.946 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -595.083379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.083379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083379 (E_RNA) where: Base-Base interactions energy: -331.578 where: short stacking energy: -184.360 Base-Backbone interact. energy: -1.532 local terms energy: -261.973533 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -53.859 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: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -608.508444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.508444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.508444 (E_RNA) where: Base-Base interactions energy: -387.040 where: short stacking energy: -180.876 Base-Backbone interact. energy: -0.564 local terms energy: -220.904368 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -41.262 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: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -506.628525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.628525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.628525 (E_RNA) where: Base-Base interactions energy: -288.367 where: short stacking energy: -158.735 Base-Backbone interact. energy: 0.571 local terms energy: -218.832402 where: bonds (distance) C4'-P energy: -56.844 bonds (distance) P-C4' energy: -54.610 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -29.986 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: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -340.327449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.327449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.327449 (E_RNA) where: Base-Base interactions energy: -184.267 where: short stacking energy: -125.113 Base-Backbone interact. energy: -1.274 local terms energy: -154.786641 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -303.092927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.092927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.092927 (E_RNA) where: Base-Base interactions energy: -151.689 where: short stacking energy: -86.026 Base-Backbone interact. energy: 0.688 local terms energy: -152.092279 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: 2.984 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: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -260.244988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.244988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.244988 (E_RNA) where: Base-Base interactions energy: -91.820 where: short stacking energy: -75.259 Base-Backbone interact. energy: -0.295 local terms energy: -168.130216 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: 5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -853.586571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.586571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.586571 (E_RNA) where: Base-Base interactions energy: -574.596 where: short stacking energy: -232.599 Base-Backbone interact. energy: 0.156 local terms energy: -279.146297 where: bonds (distance) C4'-P energy: -59.523 bonds (distance) P-C4' energy: -65.784 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -66.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -771.706352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.706352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.706352 (E_RNA) where: Base-Base interactions energy: -492.731 where: short stacking energy: -221.782 Base-Backbone interact. energy: -2.515 local terms energy: -276.460063 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -737.087937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.087937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.087937 (E_RNA) where: Base-Base interactions energy: -465.509 where: short stacking energy: -231.080 Base-Backbone interact. energy: -0.290 local terms energy: -271.289409 where: bonds (distance) C4'-P energy: -55.925 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -39.257 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: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -648.296425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.296425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.296425 (E_RNA) where: Base-Base interactions energy: -389.557 where: short stacking energy: -182.034 Base-Backbone interact. energy: 0.443 local terms energy: -259.182755 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -61.402 flat angles C4'-P-C4' energy: -62.058 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -671.543146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.543146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.543146 (E_RNA) where: Base-Base interactions energy: -443.080 where: short stacking energy: -219.329 Base-Backbone interact. energy: -0.165 local terms energy: -228.297694 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -50.476 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: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -671.613506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.613506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.613506 (E_RNA) where: Base-Base interactions energy: -433.705 where: short stacking energy: -206.735 Base-Backbone interact. energy: -1.530 local terms energy: -236.378443 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -58.017 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: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -526.552740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.552740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.552740 (E_RNA) where: Base-Base interactions energy: -291.645 where: short stacking energy: -144.009 Base-Backbone interact. energy: -2.280 local terms energy: -232.628480 where: bonds (distance) C4'-P energy: -60.650 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -57.576 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -40.332 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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -339.164732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.164732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.164732 (E_RNA) where: Base-Base interactions energy: -151.646 where: short stacking energy: -93.543 Base-Backbone interact. energy: 0.089 local terms energy: -187.606818 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -25.392 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -263.356701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.356701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.356701 (E_RNA) where: Base-Base interactions energy: -107.001 where: short stacking energy: -96.011 Base-Backbone interact. energy: -0.015 local terms energy: -156.340551 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: 0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -259.817656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.817656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.817656 (E_RNA) where: Base-Base interactions energy: -90.427 where: short stacking energy: -52.398 Base-Backbone interact. energy: -2.079 local terms energy: -167.311859 where: bonds (distance) C4'-P energy: -54.691 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: 6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -851.321490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.321490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.321490 (E_RNA) where: Base-Base interactions energy: -576.020 where: short stacking energy: -241.368 Base-Backbone interact. energy: -1.491 local terms energy: -273.810739 where: bonds (distance) C4'-P energy: -60.912 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -66.628 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -60.308 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: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -776.501239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.501239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.501239 (E_RNA) where: Base-Base interactions energy: -483.214 where: short stacking energy: -252.688 Base-Backbone interact. energy: -0.566 local terms energy: -292.720931 where: bonds (distance) C4'-P energy: -55.025 bonds (distance) P-C4' energy: -57.128 flat angles C4'-P-C4' energy: -65.548 flat angles P-C4'-P energy: -49.718 tors. eta vs tors. theta energy: -65.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -765.102981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.102981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.102981 (E_RNA) where: Base-Base interactions energy: -485.769 where: short stacking energy: -225.807 Base-Backbone interact. energy: -2.394 local terms energy: -276.939981 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -66.293 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -57.781 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: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -662.867922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.867922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.867922 (E_RNA) where: Base-Base interactions energy: -422.457 where: short stacking energy: -203.387 Base-Backbone interact. energy: -0.178 local terms energy: -240.232358 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -662.182605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.182605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.182605 (E_RNA) where: Base-Base interactions energy: -414.469 where: short stacking energy: -195.401 Base-Backbone interact. energy: 1.392 local terms energy: -249.105560 where: bonds (distance) C4'-P energy: -57.399 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -618.058603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.058603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.058603 (E_RNA) where: Base-Base interactions energy: -393.592 where: short stacking energy: -168.499 Base-Backbone interact. energy: 2.636 local terms energy: -227.103284 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -541.342840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.342840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.342840 (E_RNA) where: Base-Base interactions energy: -324.112 where: short stacking energy: -173.707 Base-Backbone interact. energy: 1.113 local terms energy: -218.344124 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -42.731 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: 30 Temperature: 1.250000 Total energy: -328.950149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.950149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.950149 (E_RNA) where: Base-Base interactions energy: -152.909 where: short stacking energy: -91.267 Base-Backbone interact. energy: 0.822 local terms energy: -176.862245 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -60.511 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -269.557676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.557676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.557676 (E_RNA) where: Base-Base interactions energy: -105.257 where: short stacking energy: -78.962 Base-Backbone interact. energy: 3.935 local terms energy: -168.235673 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -58.328 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: 3.154 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -239.640830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.640830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.640830 (E_RNA) where: Base-Base interactions energy: -79.835 where: short stacking energy: -60.212 Base-Backbone interact. energy: -0.253 local terms energy: -159.552836 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: 11.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -861.647683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.647683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.647683 (E_RNA) where: Base-Base interactions energy: -578.871 where: short stacking energy: -246.596 Base-Backbone interact. energy: -2.046 local terms energy: -280.731291 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -60.246 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -68.216 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: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -779.232670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.232670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.232670 (E_RNA) where: Base-Base interactions energy: -503.285 where: short stacking energy: -237.920 Base-Backbone interact. energy: -0.779 local terms energy: -275.168594 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -69.252 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: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -746.754151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.754151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.754151 (E_RNA) where: Base-Base interactions energy: -483.889 where: short stacking energy: -225.865 Base-Backbone interact. energy: -0.791 local terms energy: -262.074024 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -45.063 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -733.544308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.544308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.544308 (E_RNA) where: Base-Base interactions energy: -466.536 where: short stacking energy: -228.851 Base-Backbone interact. energy: -0.604 local terms energy: -266.404167 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -63.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -660.906645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.906645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.906645 (E_RNA) where: Base-Base interactions energy: -428.070 where: short stacking energy: -189.805 Base-Backbone interact. energy: 5.712 local terms energy: -238.547800 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -631.313693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.313693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.313693 (E_RNA) where: Base-Base interactions energy: -405.418 where: short stacking energy: -186.829 Base-Backbone interact. energy: 2.562 local terms energy: -228.457282 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -41.552 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: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -479.354477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.354477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.354477 (E_RNA) where: Base-Base interactions energy: -272.550 where: short stacking energy: -140.450 Base-Backbone interact. energy: -2.887 local terms energy: -203.918013 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -23.787 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: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -368.299700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.299700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.299700 (E_RNA) where: Base-Base interactions energy: -168.137 where: short stacking energy: -101.551 Base-Backbone interact. energy: -1.087 local terms energy: -199.075189 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -26.690 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: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -273.498683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.498683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.498683 (E_RNA) where: Base-Base interactions energy: -104.443 where: short stacking energy: -92.337 Base-Backbone interact. energy: 0.726 local terms energy: -169.781496 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -9.833 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: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -225.767257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.767257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.767257 (E_RNA) where: Base-Base interactions energy: -64.705 where: short stacking energy: -61.489 Base-Backbone interact. energy: 5.140 local terms energy: -166.201278 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -56.642 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: 13.418 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: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -838.399994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.399994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.399994 (E_RNA) where: Base-Base interactions energy: -553.843 where: short stacking energy: -244.111 Base-Backbone interact. energy: -0.540 local terms energy: -284.017110 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -60.889 flat angles C4'-P-C4' energy: -65.074 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -60.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -773.163219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.163219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.163219 (E_RNA) where: Base-Base interactions energy: -487.829 where: short stacking energy: -226.836 Base-Backbone interact. energy: -2.124 local terms energy: -283.210439 where: bonds (distance) C4'-P energy: -55.370 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -59.040 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -72.330 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: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -789.085095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.085095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.085095 (E_RNA) where: Base-Base interactions energy: -503.726 where: short stacking energy: -242.863 Base-Backbone interact. energy: -0.186 local terms energy: -285.172969 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -61.975 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -755.837369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.837369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.837369 (E_RNA) where: Base-Base interactions energy: -484.378 where: short stacking energy: -226.357 Base-Backbone interact. energy: -0.174 local terms energy: -271.285848 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -60.738 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -59.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -658.782062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.782062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.782062 (E_RNA) where: Base-Base interactions energy: -431.094 where: short stacking energy: -190.043 Base-Backbone interact. energy: -0.856 local terms energy: -226.832253 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -48.148 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: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -599.720648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.720648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.720648 (E_RNA) where: Base-Base interactions energy: -381.204 where: short stacking energy: -181.620 Base-Backbone interact. energy: -0.961 local terms energy: -217.556223 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -39.550 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: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -491.457439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.457439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.457439 (E_RNA) where: Base-Base interactions energy: -284.005 where: short stacking energy: -138.722 Base-Backbone interact. energy: -2.506 local terms energy: -204.947177 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -24.808 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: 32 Temperature: 1.250000 Total energy: -332.169979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.169979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.169979 (E_RNA) where: Base-Base interactions energy: -133.137 where: short stacking energy: -68.659 Base-Backbone interact. energy: -1.129 local terms energy: -197.903893 where: bonds (distance) C4'-P energy: -57.746 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: 0.498 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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -257.881911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.881911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.881911 (E_RNA) where: Base-Base interactions energy: -100.307 where: short stacking energy: -94.617 Base-Backbone interact. energy: -0.502 local terms energy: -157.072966 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -258.974163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.974163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.974163 (E_RNA) where: Base-Base interactions energy: -109.365 where: short stacking energy: -72.739 Base-Backbone interact. energy: -0.357 local terms energy: -149.252251 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: 1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -840.210725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.210725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.210725 (E_RNA) where: Base-Base interactions energy: -553.956 where: short stacking energy: -244.911 Base-Backbone interact. energy: -1.826 local terms energy: -284.428724 where: bonds (distance) C4'-P energy: -64.142 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -57.777 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -62.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -793.180031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.180031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.180031 (E_RNA) where: Base-Base interactions energy: -508.624 where: short stacking energy: -249.538 Base-Backbone interact. energy: -0.728 local terms energy: -283.828497 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -63.624 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -67.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -735.938404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.938404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.938404 (E_RNA) where: Base-Base interactions energy: -459.905 where: short stacking energy: -229.603 Base-Backbone interact. energy: -0.153 local terms energy: -275.880985 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -63.885 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: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -739.712226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.712226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.712226 (E_RNA) where: Base-Base interactions energy: -469.649 where: short stacking energy: -201.654 Base-Backbone interact. energy: -0.370 local terms energy: -269.693669 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -70.435 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -645.361575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.361575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.361575 (E_RNA) where: Base-Base interactions energy: -396.235 where: short stacking energy: -186.283 Base-Backbone interact. energy: 3.152 local terms energy: -252.278701 where: bonds (distance) C4'-P energy: -57.569 bonds (distance) P-C4' energy: -59.325 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -44.349 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: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -582.494068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.494068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.494068 (E_RNA) where: Base-Base interactions energy: -341.781 where: short stacking energy: -155.398 Base-Backbone interact. energy: -1.145 local terms energy: -239.568138 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -465.719639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.719639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.719639 (E_RNA) where: Base-Base interactions energy: -265.921 where: short stacking energy: -133.137 Base-Backbone interact. energy: -0.548 local terms energy: -199.250118 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -345.108833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.108833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.108833 (E_RNA) where: Base-Base interactions energy: -159.203 where: short stacking energy: -107.806 Base-Backbone interact. energy: 3.034 local terms energy: -188.939921 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -55.376 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -7.939 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -281.305327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.305327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.305327 (E_RNA) where: Base-Base interactions energy: -111.032 where: short stacking energy: -91.540 Base-Backbone interact. energy: -0.498 local terms energy: -169.775527 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: 3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -244.451055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.451055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.451055 (E_RNA) where: Base-Base interactions energy: -78.062 where: short stacking energy: -73.803 Base-Backbone interact. energy: -1.188 local terms energy: -165.201728 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -846.213665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.213665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.213665 (E_RNA) where: Base-Base interactions energy: -550.740 where: short stacking energy: -232.726 Base-Backbone interact. energy: 0.395 local terms energy: -295.868820 where: bonds (distance) C4'-P energy: -58.232 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -72.046 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: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -803.201009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.201009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.201009 (E_RNA) where: Base-Base interactions energy: -517.705 where: short stacking energy: -247.881 Base-Backbone interact. energy: -2.892 local terms energy: -282.604045 where: bonds (distance) C4'-P energy: -57.439 bonds (distance) P-C4' energy: -65.245 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -65.926 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: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -747.149504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.149504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.149504 (E_RNA) where: Base-Base interactions energy: -482.119 where: short stacking energy: -246.017 Base-Backbone interact. energy: -0.572 local terms energy: -264.458693 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -69.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -757.278535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.278535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.278535 (E_RNA) where: Base-Base interactions energy: -482.301 where: short stacking energy: -210.807 Base-Backbone interact. energy: -0.858 local terms energy: -274.119807 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -39.904 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: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -620.489130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.489130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.489130 (E_RNA) where: Base-Base interactions energy: -400.194 where: short stacking energy: -190.056 Base-Backbone interact. energy: 6.992 local terms energy: -227.287526 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -42.104 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: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -635.699153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.699153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.699153 (E_RNA) where: Base-Base interactions energy: -402.583 where: short stacking energy: -191.453 Base-Backbone interact. energy: -2.102 local terms energy: -231.014383 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -47.788 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: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -449.538867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.538867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.538867 (E_RNA) where: Base-Base interactions energy: -244.329 where: short stacking energy: -118.863 Base-Backbone interact. energy: -1.561 local terms energy: -203.649086 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -56.697 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -355.395399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.395399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.395399 (E_RNA) where: Base-Base interactions energy: -173.210 where: short stacking energy: -110.547 Base-Backbone interact. energy: 0.260 local terms energy: -182.445422 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -252.451025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.451025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.451025 (E_RNA) where: Base-Base interactions energy: -75.951 where: short stacking energy: -69.850 Base-Backbone interact. energy: 4.627 local terms energy: -181.126812 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -245.357280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.357280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.357280 (E_RNA) where: Base-Base interactions energy: -78.601 where: short stacking energy: -75.580 Base-Backbone interact. energy: -0.792 local terms energy: -165.964578 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: 3.134 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: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -873.902715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.902715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.902715 (E_RNA) where: Base-Base interactions energy: -586.176 where: short stacking energy: -252.933 Base-Backbone interact. energy: -0.933 local terms energy: -286.793170 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -72.612 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -64.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -795.822933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.822933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.822933 (E_RNA) where: Base-Base interactions energy: -536.702 where: short stacking energy: -236.360 Base-Backbone interact. energy: -1.770 local terms energy: -257.351212 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -56.106 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -61.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -766.179308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.179308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.179308 (E_RNA) where: Base-Base interactions energy: -487.765 where: short stacking energy: -238.722 Base-Backbone interact. energy: -0.035 local terms energy: -278.379658 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -63.379 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -68.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -783.604643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.604643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.604643 (E_RNA) where: Base-Base interactions energy: -498.406 where: short stacking energy: -250.972 Base-Backbone interact. energy: -0.683 local terms energy: -284.515563 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -65.708 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -72.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -661.279679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.279679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.279679 (E_RNA) where: Base-Base interactions energy: -430.758 where: short stacking energy: -188.785 Base-Backbone interact. energy: -0.928 local terms energy: -229.594059 where: bonds (distance) C4'-P energy: -55.777 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -628.761851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.761851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.761851 (E_RNA) where: Base-Base interactions energy: -409.207 where: short stacking energy: -190.920 Base-Backbone interact. energy: -1.298 local terms energy: -218.256845 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -544.412156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.412156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.412156 (E_RNA) where: Base-Base interactions energy: -314.667 where: short stacking energy: -139.269 Base-Backbone interact. energy: -0.438 local terms energy: -229.307392 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -32.732 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: 35 Temperature: 1.250000 Total energy: -383.223188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.223188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.223188 (E_RNA) where: Base-Base interactions energy: -195.522 where: short stacking energy: -110.019 Base-Backbone interact. energy: -1.398 local terms energy: -186.303074 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -15.472 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: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -252.904219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.904219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.904219 (E_RNA) where: Base-Base interactions energy: -84.990 where: short stacking energy: -65.300 Base-Backbone interact. energy: 1.313 local terms energy: -169.226864 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: 6.163 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: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -236.424371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.424371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.424371 (E_RNA) where: Base-Base interactions energy: -94.593 where: short stacking energy: -57.273 Base-Backbone interact. energy: 0.895 local terms energy: -142.726422 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -24.429 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: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -871.950913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.950913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.950913 (E_RNA) where: Base-Base interactions energy: -578.283 where: short stacking energy: -257.477 Base-Backbone interact. energy: 0.659 local terms energy: -294.327745 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -61.074 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -45.529 tors. eta vs tors. theta energy: -74.928 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: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -785.725908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.725908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.725908 (E_RNA) where: Base-Base interactions energy: -521.817 where: short stacking energy: -246.143 Base-Backbone interact. energy: -1.181 local terms energy: -262.727967 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -61.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -782.177512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.177512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.177512 (E_RNA) where: Base-Base interactions energy: -503.751 where: short stacking energy: -248.801 Base-Backbone interact. energy: -0.473 local terms energy: -277.953491 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -60.468 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -77.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -726.673578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.673578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.673578 (E_RNA) where: Base-Base interactions energy: -458.750 where: short stacking energy: -221.285 Base-Backbone interact. energy: -0.908 local terms energy: -267.015556 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -56.629 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -65.887 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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -658.081175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.081175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.081175 (E_RNA) where: Base-Base interactions energy: -406.620 where: short stacking energy: -185.639 Base-Backbone interact. energy: 3.045 local terms energy: -254.506185 where: bonds (distance) C4'-P energy: -59.398 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -48.571 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: 36 Temperature: 1.150000 Total energy: -663.165050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.165050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.165050 (E_RNA) where: Base-Base interactions energy: -419.811 where: short stacking energy: -189.866 Base-Backbone interact. energy: 0.328 local terms energy: -243.682250 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -45.927 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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -469.205210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.205210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.205210 (E_RNA) where: Base-Base interactions energy: -288.333 where: short stacking energy: -141.646 Base-Backbone interact. energy: 0.741 local terms energy: -181.612620 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -359.483287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.483287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.483287 (E_RNA) where: Base-Base interactions energy: -170.246 where: short stacking energy: -115.942 Base-Backbone interact. energy: 0.312 local terms energy: -189.549083 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -58.649 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -276.964271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.964271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.964271 (E_RNA) where: Base-Base interactions energy: -101.046 where: short stacking energy: -74.930 Base-Backbone interact. energy: -1.446 local terms energy: -174.472029 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: 0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -256.222722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.222722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.222722 (E_RNA) where: Base-Base interactions energy: -77.737 where: short stacking energy: -72.066 Base-Backbone interact. energy: -0.900 local terms energy: -177.586027 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: 2.513 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: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -876.577970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.577970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.577970 (E_RNA) where: Base-Base interactions energy: -587.794 where: short stacking energy: -246.590 Base-Backbone interact. energy: -1.894 local terms energy: -286.889769 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -59.337 flat angles C4'-P-C4' energy: -59.473 flat angles P-C4'-P energy: -43.329 tors. eta vs tors. theta energy: -68.464 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: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -862.051564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.051564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.051564 (E_RNA) where: Base-Base interactions energy: -555.324 where: short stacking energy: -254.527 Base-Backbone interact. energy: -0.962 local terms energy: -305.765338 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -67.405 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -81.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -765.854688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.854688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.854688 (E_RNA) where: Base-Base interactions energy: -483.950 where: short stacking energy: -219.783 Base-Backbone interact. energy: -1.654 local terms energy: -280.250690 where: bonds (distance) C4'-P energy: -61.387 bonds (distance) P-C4' energy: -60.434 flat angles C4'-P-C4' energy: -65.811 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -59.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -729.363573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.363573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.363573 (E_RNA) where: Base-Base interactions energy: -464.589 where: short stacking energy: -228.737 Base-Backbone interact. energy: -1.306 local terms energy: -263.468129 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -57.528 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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -693.802892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.802892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.802892 (E_RNA) where: Base-Base interactions energy: -456.120 where: short stacking energy: -218.505 Base-Backbone interact. energy: -0.975 local terms energy: -236.708060 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -49.849 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: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -630.035161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.035161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.035161 (E_RNA) where: Base-Base interactions energy: -402.577 where: short stacking energy: -191.385 Base-Backbone interact. energy: -0.784 local terms energy: -226.673782 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -60.506 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -37.587 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: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -450.895818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.895818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.895818 (E_RNA) where: Base-Base interactions energy: -255.209 where: short stacking energy: -136.006 Base-Backbone interact. energy: -1.325 local terms energy: -194.362215 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -20.912 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: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -273.553466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.553466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.553466 (E_RNA) where: Base-Base interactions energy: -117.568 where: short stacking energy: -95.930 Base-Backbone interact. energy: -0.874 local terms energy: -155.111695 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -1.653 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: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -335.902634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.902634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.902634 (E_RNA) where: Base-Base interactions energy: -154.867 where: short stacking energy: -89.282 Base-Backbone interact. energy: 1.059 local terms energy: -182.094180 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -7.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -251.711556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.711556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.711556 (E_RNA) where: Base-Base interactions energy: -106.946 where: short stacking energy: -65.343 Base-Backbone interact. energy: -2.065 local terms energy: -142.700621 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: 18.175 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: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -880.310021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.310021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.310021 (E_RNA) where: Base-Base interactions energy: -596.828 where: short stacking energy: -260.668 Base-Backbone interact. energy: -2.577 local terms energy: -280.904826 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -72.127 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: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -870.462262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.462262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.462262 (E_RNA) where: Base-Base interactions energy: -558.406 where: short stacking energy: -264.223 Base-Backbone interact. energy: -1.611 local terms energy: -310.444928 where: bonds (distance) C4'-P energy: -57.512 bonds (distance) P-C4' energy: -59.105 flat angles C4'-P-C4' energy: -67.496 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -80.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -768.059967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.059967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.059967 (E_RNA) where: Base-Base interactions energy: -497.878 where: short stacking energy: -234.731 Base-Backbone interact. energy: -2.177 local terms energy: -268.005000 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -58.176 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -59.637 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: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -706.314871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.314871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.314871 (E_RNA) where: Base-Base interactions energy: -441.823 where: short stacking energy: -204.616 Base-Backbone interact. energy: 1.476 local terms energy: -265.967412 where: bonds (distance) C4'-P energy: -62.216 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -53.102 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: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -675.254218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.254218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.254218 (E_RNA) where: Base-Base interactions energy: -441.443 where: short stacking energy: -188.774 Base-Backbone interact. energy: 0.836 local terms energy: -234.646550 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -578.622343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.622343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.622343 (E_RNA) where: Base-Base interactions energy: -351.848 where: short stacking energy: -166.397 Base-Backbone interact. energy: -1.557 local terms energy: -225.216795 where: bonds (distance) C4'-P energy: -59.205 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -491.200952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.200952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.200952 (E_RNA) where: Base-Base interactions energy: -278.515 where: short stacking energy: -147.091 Base-Backbone interact. energy: 0.345 local terms energy: -213.030997 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -268.936515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.936515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.936515 (E_RNA) where: Base-Base interactions energy: -99.882 where: short stacking energy: -82.102 Base-Backbone interact. energy: -0.699 local terms energy: -168.355977 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: 9.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -337.347705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.347705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.347705 (E_RNA) where: Base-Base interactions energy: -161.796 where: short stacking energy: -103.046 Base-Backbone interact. energy: 0.222 local terms energy: -175.773819 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -240.542598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.542598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.542598 (E_RNA) where: Base-Base interactions energy: -64.917 where: short stacking energy: -62.326 Base-Backbone interact. energy: 0.064 local terms energy: -175.689457 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -55.763 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: 7.669 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: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -886.693813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.693813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.693813 (E_RNA) where: Base-Base interactions energy: -603.093 where: short stacking energy: -241.574 Base-Backbone interact. energy: -2.218 local terms energy: -281.383214 where: bonds (distance) C4'-P energy: -60.123 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -61.066 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -70.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -867.551323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.551323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.551323 (E_RNA) where: Base-Base interactions energy: -581.099 where: short stacking energy: -272.499 Base-Backbone interact. energy: -0.450 local terms energy: -286.001792 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -65.480 flat angles P-C4'-P energy: -41.980 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -783.714445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.714445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.714445 (E_RNA) where: Base-Base interactions energy: -504.128 where: short stacking energy: -223.671 Base-Backbone interact. energy: -1.565 local terms energy: -278.021937 where: bonds (distance) C4'-P energy: -58.928 bonds (distance) P-C4' energy: -61.191 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -65.020 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: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -699.884800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.884800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.884800 (E_RNA) where: Base-Base interactions energy: -448.291 where: short stacking energy: -202.378 Base-Backbone interact. energy: 2.866 local terms energy: -254.459439 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -56.852 flat angles C4'-P-C4' energy: -61.349 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -703.705882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.705882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.705882 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -216.022 Base-Backbone interact. energy: -0.791 local terms energy: -266.291208 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -66.171 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -60.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -582.617508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.617508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.617508 (E_RNA) where: Base-Base interactions energy: -342.319 where: short stacking energy: -184.793 Base-Backbone interact. energy: 0.035 local terms energy: -240.332953 where: bonds (distance) C4'-P energy: -52.896 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -493.014264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.014264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.014264 (E_RNA) where: Base-Base interactions energy: -295.399 where: short stacking energy: -140.922 Base-Backbone interact. energy: -1.955 local terms energy: -195.659816 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -340.146967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.146967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.146967 (E_RNA) where: Base-Base interactions energy: -154.828 where: short stacking energy: -89.820 Base-Backbone interact. energy: 0.474 local terms energy: -185.792752 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -13.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -272.342794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.342794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.342794 (E_RNA) where: Base-Base interactions energy: -98.418 where: short stacking energy: -81.287 Base-Backbone interact. energy: -1.492 local terms energy: -172.433529 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -236.279551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.279551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.279551 (E_RNA) where: Base-Base interactions energy: -89.514 where: short stacking energy: -72.067 Base-Backbone interact. energy: -1.105 local terms energy: -145.660464 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -885.621783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.621783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.621783 (E_RNA) where: Base-Base interactions energy: -601.577 where: short stacking energy: -266.291 Base-Backbone interact. energy: -4.231 local terms energy: -279.813360 where: bonds (distance) C4'-P energy: -61.605 bonds (distance) P-C4' energy: -57.285 flat angles C4'-P-C4' energy: -62.425 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -66.243 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: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -864.696022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.696022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.696022 (E_RNA) where: Base-Base interactions energy: -557.357 where: short stacking energy: -269.084 Base-Backbone interact. energy: -2.202 local terms energy: -305.136782 where: bonds (distance) C4'-P energy: -59.237 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -63.086 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -78.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -794.930330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.930330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.930330 (E_RNA) where: Base-Base interactions energy: -533.961 where: short stacking energy: -246.167 Base-Backbone interact. energy: -0.649 local terms energy: -260.320101 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -63.901 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -709.119489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.119489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.119489 (E_RNA) where: Base-Base interactions energy: -456.545 where: short stacking energy: -210.153 Base-Backbone interact. energy: 0.013 local terms energy: -252.586821 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -47.272 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: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -684.544168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.544168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.544168 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -203.713 Base-Backbone interact. energy: 0.282 local terms energy: -265.022174 where: bonds (distance) C4'-P energy: -57.032 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -69.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -592.192748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.192748 (E_RNA) where: Base-Base interactions energy: -356.686 where: short stacking energy: -175.007 Base-Backbone interact. energy: -0.671 local terms energy: -234.836154 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -61.794 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -532.716241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.716241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.716241 (E_RNA) where: Base-Base interactions energy: -325.240 where: short stacking energy: -159.851 Base-Backbone interact. energy: 1.447 local terms energy: -208.923369 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -22.989 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: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -353.003878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.003878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.003878 (E_RNA) where: Base-Base interactions energy: -167.182 where: short stacking energy: -106.313 Base-Backbone interact. energy: -0.662 local terms energy: -185.159878 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -257.965692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.965692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.965692 (E_RNA) where: Base-Base interactions energy: -93.737 where: short stacking energy: -83.439 Base-Backbone interact. energy: 2.117 local terms energy: -166.345526 where: bonds (distance) C4'-P energy: -51.813 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -242.340947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.340947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.340947 (E_RNA) where: Base-Base interactions energy: -84.575 where: short stacking energy: -83.979 Base-Backbone interact. energy: 3.109 local terms energy: -160.875332 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -1.709 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: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -886.075929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.075929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.075929 (E_RNA) where: Base-Base interactions energy: -609.924 where: short stacking energy: -277.072 Base-Backbone interact. energy: -3.779 local terms energy: -272.372608 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -73.401 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: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -849.722003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.722003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.722003 (E_RNA) where: Base-Base interactions energy: -551.668 where: short stacking energy: -257.454 Base-Backbone interact. energy: -1.365 local terms energy: -296.688732 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -66.774 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -73.162 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: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -749.659499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.659499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.659499 (E_RNA) where: Base-Base interactions energy: -501.823 where: short stacking energy: -233.728 Base-Backbone interact. energy: -1.266 local terms energy: -246.570504 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -62.176 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -54.265 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: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -725.115512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.115512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.115512 (E_RNA) where: Base-Base interactions energy: -472.066 where: short stacking energy: -220.489 Base-Backbone interact. energy: -0.772 local terms energy: -252.277914 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -57.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -639.688591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.688591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.688591 (E_RNA) where: Base-Base interactions energy: -394.239 where: short stacking energy: -204.547 Base-Backbone interact. energy: -1.684 local terms energy: -243.766149 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -586.259259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.259259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259259 (E_RNA) where: Base-Base interactions energy: -341.300 where: short stacking energy: -188.376 Base-Backbone interact. energy: -1.226 local terms energy: -243.733410 where: bonds (distance) C4'-P energy: -61.305 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -36.036 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: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -516.532351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.532351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.532351 (E_RNA) where: Base-Base interactions energy: -310.386 where: short stacking energy: -135.825 Base-Backbone interact. energy: 0.639 local terms energy: -206.785772 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -26.440 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: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -287.722738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.722738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.722738 (E_RNA) where: Base-Base interactions energy: -110.900 where: short stacking energy: -104.172 Base-Backbone interact. energy: 0.495 local terms energy: -177.317155 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -7.121 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: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -328.533833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.533833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.533833 (E_RNA) where: Base-Base interactions energy: -150.081 where: short stacking energy: -95.820 Base-Backbone interact. energy: -0.941 local terms energy: -177.512554 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -248.995786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.995786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.995786 (E_RNA) where: Base-Base interactions energy: -103.931 where: short stacking energy: -77.497 Base-Backbone interact. energy: 5.032 local terms energy: -150.097104 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: 11.055 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: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -888.460693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.460693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.460693 (E_RNA) where: Base-Base interactions energy: -605.932 where: short stacking energy: -255.198 Base-Backbone interact. energy: -2.388 local terms energy: -280.141357 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -64.731 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -63.978 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: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -839.873723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.873723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.873723 (E_RNA) where: Base-Base interactions energy: -557.037 where: short stacking energy: -254.986 Base-Backbone interact. energy: 0.941 local terms energy: -283.777151 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -62.854 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -50.523 tors. eta vs tors. theta energy: -72.195 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: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -791.538293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.538293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.538293 (E_RNA) where: Base-Base interactions energy: -532.041 where: short stacking energy: -239.024 Base-Backbone interact. energy: -0.457 local terms energy: -259.040002 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -56.071 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -62.101 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: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -739.845793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.845793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.845793 (E_RNA) where: Base-Base interactions energy: -465.529 where: short stacking energy: -218.459 Base-Backbone interact. energy: -2.249 local terms energy: -272.067743 where: bonds (distance) C4'-P energy: -65.888 bonds (distance) P-C4' energy: -67.497 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -54.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -658.501813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.501813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.501813 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -188.374 Base-Backbone interact. energy: -2.897 local terms energy: -239.454921 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -574.032837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.032837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.032837 (E_RNA) where: Base-Base interactions energy: -335.306 where: short stacking energy: -177.729 Base-Backbone interact. energy: -0.653 local terms energy: -238.073118 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -56.099 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -500.456753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.456753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.456753 (E_RNA) where: Base-Base interactions energy: -285.177 where: short stacking energy: -129.729 Base-Backbone interact. energy: 1.603 local terms energy: -216.883040 where: bonds (distance) C4'-P energy: -60.132 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -16.087 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: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -280.235641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.235641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.235641 (E_RNA) where: Base-Base interactions energy: -117.247 where: short stacking energy: -88.256 Base-Backbone interact. energy: -2.253 local terms energy: -160.735985 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: 3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -309.316186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.316186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.316186 (E_RNA) where: Base-Base interactions energy: -132.897 where: short stacking energy: -96.571 Base-Backbone interact. energy: -1.426 local terms energy: -174.993280 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: 0.359 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: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -236.728372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.728372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.728372 (E_RNA) where: Base-Base interactions energy: -61.791 where: short stacking energy: -53.974 Base-Backbone interact. energy: -0.497 local terms energy: -174.440813 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -882.428261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.428261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.428261 (E_RNA) where: Base-Base interactions energy: -574.566 where: short stacking energy: -248.980 Base-Backbone interact. energy: -0.763 local terms energy: -307.099113 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -62.444 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -46.318 tors. eta vs tors. theta energy: -74.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -855.201601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.201601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.201601 (E_RNA) where: Base-Base interactions energy: -555.955 where: short stacking energy: -258.049 Base-Backbone interact. energy: -1.753 local terms energy: -297.493781 where: bonds (distance) C4'-P energy: -63.618 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -43.749 tors. eta vs tors. theta energy: -81.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -783.959459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.959459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.959459 (E_RNA) where: Base-Base interactions energy: -528.801 where: short stacking energy: -241.681 Base-Backbone interact. energy: 0.335 local terms energy: -255.493347 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -63.745 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: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -740.175592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.175592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.175592 (E_RNA) where: Base-Base interactions energy: -488.992 where: short stacking energy: -216.649 Base-Backbone interact. energy: 0.454 local terms energy: -251.637168 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -59.298 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -50.813 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: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -673.233542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.233542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.233542 (E_RNA) where: Base-Base interactions energy: -411.756 where: short stacking energy: -206.877 Base-Backbone interact. energy: -1.123 local terms energy: -260.354873 where: bonds (distance) C4'-P energy: -53.020 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -67.220 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -55.296 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: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -579.053884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.053884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.053884 (E_RNA) where: Base-Base interactions energy: -348.436 where: short stacking energy: -176.864 Base-Backbone interact. energy: 1.229 local terms energy: -231.847519 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -60.656 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -36.212 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: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -492.690717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.690717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.690717 (E_RNA) where: Base-Base interactions energy: -298.335 where: short stacking energy: -133.286 Base-Backbone interact. energy: -1.142 local terms energy: -193.213095 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -358.335919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.335919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.335919 (E_RNA) where: Base-Base interactions energy: -171.511 where: short stacking energy: -98.456 Base-Backbone interact. energy: 1.198 local terms energy: -188.022948 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -7.143 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: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -265.836577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.836577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.836577 (E_RNA) where: Base-Base interactions energy: -96.647 where: short stacking energy: -71.690 Base-Backbone interact. energy: -0.431 local terms energy: -168.758297 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: 6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -244.202079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.202079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.202079 (E_RNA) where: Base-Base interactions energy: -75.512 where: short stacking energy: -69.781 Base-Backbone interact. energy: 1.554 local terms energy: -170.244183 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: 5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -881.572720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.572720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.572720 (E_RNA) where: Base-Base interactions energy: -570.309 where: short stacking energy: -272.059 Base-Backbone interact. energy: 0.197 local terms energy: -311.461077 where: bonds (distance) C4'-P energy: -60.500 bonds (distance) P-C4' energy: -61.950 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -85.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -870.675499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.675499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.675499 (E_RNA) where: Base-Base interactions energy: -602.884 where: short stacking energy: -256.309 Base-Backbone interact. energy: -1.597 local terms energy: -266.194004 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -56.526 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -72.667 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: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -789.629213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.629213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.629213 (E_RNA) where: Base-Base interactions energy: -525.173 where: short stacking energy: -225.746 Base-Backbone interact. energy: -1.324 local terms energy: -263.132300 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -58.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -721.654071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.654071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.654071 (E_RNA) where: Base-Base interactions energy: -462.976 where: short stacking energy: -201.073 Base-Backbone interact. energy: -0.870 local terms energy: -257.808538 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -54.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -665.414731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.414731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.414731 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -220.646 Base-Backbone interact. energy: -1.740 local terms energy: -255.247064 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -60.632 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: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -564.307778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.307778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.307778 (E_RNA) where: Base-Base interactions energy: -341.123 where: short stacking energy: -169.420 Base-Backbone interact. energy: 1.226 local terms energy: -224.410547 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -504.235472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.235472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.235472 (E_RNA) where: Base-Base interactions energy: -289.763 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.606 local terms energy: -213.866442 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -33.890 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: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -349.747595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.747595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.747595 (E_RNA) where: Base-Base interactions energy: -173.629 where: short stacking energy: -121.406 Base-Backbone interact. energy: -0.129 local terms energy: -175.988983 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -267.265236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.265236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.265236 (E_RNA) where: Base-Base interactions energy: -92.980 where: short stacking energy: -87.706 Base-Backbone interact. energy: -0.859 local terms energy: -173.425750 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -63.666 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -1.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -235.158166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.158166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.158166 (E_RNA) where: Base-Base interactions energy: -80.270 where: short stacking energy: -57.495 Base-Backbone interact. energy: -0.172 local terms energy: -154.715881 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -899.616342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.616342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.616342 (E_RNA) where: Base-Base interactions energy: -613.481 where: short stacking energy: -278.110 Base-Backbone interact. energy: -3.267 local terms energy: -282.868128 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -75.777 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: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -864.372052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.372052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.372052 (E_RNA) where: Base-Base interactions energy: -584.598 where: short stacking energy: -237.911 Base-Backbone interact. energy: 2.443 local terms energy: -282.217796 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -70.433 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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -785.526484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.526484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.526484 (E_RNA) where: Base-Base interactions energy: -525.656 where: short stacking energy: -233.342 Base-Backbone interact. energy: -1.798 local terms energy: -258.072628 where: bonds (distance) C4'-P energy: -55.544 bonds (distance) P-C4' energy: -65.365 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -58.180 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -721.363450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.363450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.363450 (E_RNA) where: Base-Base interactions energy: -471.093 where: short stacking energy: -220.021 Base-Backbone interact. energy: 2.739 local terms energy: -253.009394 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -663.770693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.770693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.770693 (E_RNA) where: Base-Base interactions energy: -393.483 where: short stacking energy: -200.189 Base-Backbone interact. energy: 0.400 local terms energy: -270.686792 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -65.197 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: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -587.261291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.261291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.261291 (E_RNA) where: Base-Base interactions energy: -370.968 where: short stacking energy: -177.376 Base-Backbone interact. energy: -0.238 local terms energy: -216.055449 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -44.224 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: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -537.214378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.214378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.214378 (E_RNA) where: Base-Base interactions energy: -298.772 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.901 local terms energy: -237.541838 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -52.844 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -375.803506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.803506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.803506 (E_RNA) where: Base-Base interactions energy: -203.992 where: short stacking energy: -123.253 Base-Backbone interact. energy: -0.118 local terms energy: -171.692615 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -252.840903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.840903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.840903 (E_RNA) where: Base-Base interactions energy: -81.548 where: short stacking energy: -77.208 Base-Backbone interact. energy: 2.552 local terms energy: -173.844499 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -232.097521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.097521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.097521 (E_RNA) where: Base-Base interactions energy: -85.574 where: short stacking energy: -66.310 Base-Backbone interact. energy: 5.228 local terms energy: -151.751653 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: 13.432 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: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -886.191524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.191524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.191524 (E_RNA) where: Base-Base interactions energy: -609.214 where: short stacking energy: -260.005 Base-Backbone interact. energy: -0.896 local terms energy: -276.081348 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -68.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -894.957076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.957076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.957076 (E_RNA) where: Base-Base interactions energy: -604.141 where: short stacking energy: -266.497 Base-Backbone interact. energy: -2.392 local terms energy: -288.424126 where: bonds (distance) C4'-P energy: -56.442 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -77.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -795.815225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.815225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.815225 (E_RNA) where: Base-Base interactions energy: -525.612 where: short stacking energy: -233.646 Base-Backbone interact. energy: -1.002 local terms energy: -269.201225 where: bonds (distance) C4'-P energy: -58.247 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -59.382 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -64.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -697.161897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.161897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.161897 (E_RNA) where: Base-Base interactions energy: -453.163 where: short stacking energy: -205.722 Base-Backbone interact. energy: -2.383 local terms energy: -241.615332 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -45.969 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: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -609.765185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.765185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.765185 (E_RNA) where: Base-Base interactions energy: -391.569 where: short stacking energy: -183.320 Base-Backbone interact. energy: 0.264 local terms energy: -218.460130 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -682.543575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.543575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.543575 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -196.948 Base-Backbone interact. energy: 0.210 local terms energy: -261.171677 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -58.983 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: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -499.554691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.554691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.554691 (E_RNA) where: Base-Base interactions energy: -282.115 where: short stacking energy: -140.522 Base-Backbone interact. energy: -1.047 local terms energy: -216.392428 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -63.960 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -16.672 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: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -322.640767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.640767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.640767 (E_RNA) where: Base-Base interactions energy: -143.394 where: short stacking energy: -84.093 Base-Backbone interact. energy: -0.855 local terms energy: -178.391326 where: bonds (distance) C4'-P energy: -56.634 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: 4.937 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: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -253.957741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.957741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.957741 (E_RNA) where: Base-Base interactions energy: -100.683 where: short stacking energy: -64.936 Base-Backbone interact. energy: 0.324 local terms energy: -153.598598 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: 6.507 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: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -242.912718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.912718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.912718 (E_RNA) where: Base-Base interactions energy: -77.182 where: short stacking energy: -54.576 Base-Backbone interact. energy: 1.664 local terms energy: -167.394700 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: 2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -890.723449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.723449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.723449 (E_RNA) where: Base-Base interactions energy: -607.516 where: short stacking energy: -270.559 Base-Backbone interact. energy: -1.961 local terms energy: -281.246130 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -58.383 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -72.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -891.126271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.126271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.126271 (E_RNA) where: Base-Base interactions energy: -595.401 where: short stacking energy: -263.812 Base-Backbone interact. energy: -2.256 local terms energy: -293.469169 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -67.050 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -76.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -822.337398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.337398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.337398 (E_RNA) where: Base-Base interactions energy: -547.248 where: short stacking energy: -241.702 Base-Backbone interact. energy: 3.239 local terms energy: -278.328636 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -46.814 tors. eta vs tors. theta energy: -67.849 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -701.975237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.975237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.975237 (E_RNA) where: Base-Base interactions energy: -442.552 where: short stacking energy: -215.227 Base-Backbone interact. energy: -0.842 local terms energy: -258.581420 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -61.589 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: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -619.339448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.339448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.339448 (E_RNA) where: Base-Base interactions energy: -371.513 where: short stacking energy: -176.201 Base-Backbone interact. energy: -1.124 local terms energy: -246.702436 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -42.488 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: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -638.395758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.395758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.395758 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -182.194 Base-Backbone interact. energy: 0.585 local terms energy: -242.456394 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -48.706 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: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -496.834409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.834409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.834409 (E_RNA) where: Base-Base interactions energy: -301.264 where: short stacking energy: -140.393 Base-Backbone interact. energy: 0.601 local terms energy: -196.171150 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -358.548563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.548563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.548563 (E_RNA) where: Base-Base interactions energy: -166.636 where: short stacking energy: -101.238 Base-Backbone interact. energy: -2.652 local terms energy: -189.260529 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -3.993 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: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -252.170593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.170593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.170593 (E_RNA) where: Base-Base interactions energy: -97.865 where: short stacking energy: -95.097 Base-Backbone interact. energy: 0.441 local terms energy: -154.746803 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: 3.331 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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -241.015695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.015695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.015695 (E_RNA) where: Base-Base interactions energy: -86.079 where: short stacking energy: -66.394 Base-Backbone interact. energy: -0.453 local terms energy: -154.483759 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: 11.720 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: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -895.596616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.596616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.596616 (E_RNA) where: Base-Base interactions energy: -600.099 where: short stacking energy: -274.578 Base-Backbone interact. energy: -0.985 local terms energy: -294.512712 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -63.413 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -78.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -847.946800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.946800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.946800 (E_RNA) where: Base-Base interactions energy: -574.377 where: short stacking energy: -247.125 Base-Backbone interact. energy: -1.483 local terms energy: -272.086840 where: bonds (distance) C4'-P energy: -54.217 bonds (distance) P-C4' energy: -59.250 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -61.563 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: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -814.553536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.553536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.553536 (E_RNA) where: Base-Base interactions energy: -539.279 where: short stacking energy: -223.820 Base-Backbone interact. energy: 1.134 local terms energy: -276.409243 where: bonds (distance) C4'-P energy: -63.052 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -71.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -697.715997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.715997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.715997 (E_RNA) where: Base-Base interactions energy: -429.577 where: short stacking energy: -203.476 Base-Backbone interact. energy: -0.375 local terms energy: -267.763661 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -56.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -676.045138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.045138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.045138 (E_RNA) where: Base-Base interactions energy: -437.707 where: short stacking energy: -210.135 Base-Backbone interact. energy: -0.753 local terms energy: -237.585234 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -55.908 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: 48 Temperature: 1.150000 Total energy: -595.691632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.691632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.691632 (E_RNA) where: Base-Base interactions energy: -365.936 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.028 local terms energy: -229.727540 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -61.682 flat angles C4'-P-C4' energy: -56.167 flat angles P-C4'-P energy: -23.595 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: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -511.294632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.294632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.294632 (E_RNA) where: Base-Base interactions energy: -290.354 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.501 local terms energy: -220.439331 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -38.287 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: 48 Temperature: 1.250000 Total energy: -373.392434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.392434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.392434 (E_RNA) where: Base-Base interactions energy: -179.048 where: short stacking energy: -118.414 Base-Backbone interact. energy: -0.532 local terms energy: -193.812151 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -261.504959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.504959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.504959 (E_RNA) where: Base-Base interactions energy: -92.810 where: short stacking energy: -73.290 Base-Backbone interact. energy: -0.185 local terms energy: -168.509946 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: 1.251 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: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -247.096240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.096240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.096240 (E_RNA) where: Base-Base interactions energy: -74.552 where: short stacking energy: -66.827 Base-Backbone interact. energy: 0.065 local terms energy: -172.609142 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: 4.255 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: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -886.198820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.198820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.198820 (E_RNA) where: Base-Base interactions energy: -590.251 where: short stacking energy: -250.836 Base-Backbone interact. energy: -2.103 local terms energy: -293.844746 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -62.682 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -46.273 tors. eta vs tors. theta energy: -76.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -866.523132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.523132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.523132 (E_RNA) where: Base-Base interactions energy: -583.624 where: short stacking energy: -235.638 Base-Backbone interact. energy: -0.162 local terms energy: -282.737291 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -58.916 flat angles C4'-P-C4' energy: -66.495 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -66.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -784.936696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.936696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.936696 (E_RNA) where: Base-Base interactions energy: -520.785 where: short stacking energy: -209.937 Base-Backbone interact. energy: -1.264 local terms energy: -262.887565 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -59.487 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -52.420 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: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -713.901772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.901772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.901772 (E_RNA) where: Base-Base interactions energy: -466.595 where: short stacking energy: -211.258 Base-Backbone interact. energy: -1.209 local terms energy: -246.098280 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -60.301 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -646.965938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.965938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.965938 (E_RNA) where: Base-Base interactions energy: -402.059 where: short stacking energy: -180.983 Base-Backbone interact. energy: 1.329 local terms energy: -246.236208 where: bonds (distance) C4'-P energy: -56.029 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -583.969408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.969408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.969408 (E_RNA) where: Base-Base interactions energy: -363.336 where: short stacking energy: -184.925 Base-Backbone interact. energy: -1.878 local terms energy: -218.754869 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -492.561037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.561037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.561037 (E_RNA) where: Base-Base interactions energy: -278.025 where: short stacking energy: -162.972 Base-Backbone interact. energy: 1.626 local terms energy: -216.161747 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -294.989286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.989286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.989286 (E_RNA) where: Base-Base interactions energy: -113.498 where: short stacking energy: -88.347 Base-Backbone interact. energy: -1.659 local terms energy: -179.831958 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -314.904902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.904902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.904902 (E_RNA) where: Base-Base interactions energy: -161.803 where: short stacking energy: -114.101 Base-Backbone interact. energy: -0.996 local terms energy: -152.106004 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -258.395924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.395924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.395924 (E_RNA) where: Base-Base interactions energy: -112.454 where: short stacking energy: -82.180 Base-Backbone interact. energy: 0.245 local terms energy: -146.186952 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: 6.044 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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -898.481726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.481726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.481726 (E_RNA) where: Base-Base interactions energy: -608.426 where: short stacking energy: -254.057 Base-Backbone interact. energy: -3.114 local terms energy: -286.942404 where: bonds (distance) C4'-P energy: -65.959 bonds (distance) P-C4' energy: -60.087 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -65.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -886.465681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.465681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.465681 (E_RNA) where: Base-Base interactions energy: -594.388 where: short stacking energy: -256.953 Base-Backbone interact. energy: -2.122 local terms energy: -289.956152 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -50.295 tors. eta vs tors. theta energy: -75.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -797.713173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.713173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.713173 (E_RNA) where: Base-Base interactions energy: -550.128 where: short stacking energy: -210.234 Base-Backbone interact. energy: -1.066 local terms energy: -246.518519 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -68.032 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -719.441361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.441361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.441361 (E_RNA) where: Base-Base interactions energy: -447.354 where: short stacking energy: -230.487 Base-Backbone interact. energy: -0.835 local terms energy: -271.252201 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -71.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -643.495128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.495128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.495128 (E_RNA) where: Base-Base interactions energy: -402.812 where: short stacking energy: -187.317 Base-Backbone interact. energy: 2.910 local terms energy: -243.593396 where: bonds (distance) C4'-P energy: -56.659 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -566.787762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.787762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.787762 (E_RNA) where: Base-Base interactions energy: -342.086 where: short stacking energy: -181.377 Base-Backbone interact. energy: 3.941 local terms energy: -228.642639 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -58.937 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -41.750 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: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -465.413590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.413590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.413590 (E_RNA) where: Base-Base interactions energy: -268.273 where: short stacking energy: -149.388 Base-Backbone interact. energy: 1.505 local terms energy: -198.646045 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -31.832 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: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -274.690726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.690726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.690726 (E_RNA) where: Base-Base interactions energy: -103.679 where: short stacking energy: -80.529 Base-Backbone interact. energy: -1.038 local terms energy: -169.973642 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -296.377829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.377829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.377829 (E_RNA) where: Base-Base interactions energy: -117.033 where: short stacking energy: -88.834 Base-Backbone interact. energy: -1.918 local terms energy: -177.426468 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -60.818 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: 0.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -314.388301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.388301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.388301 (E_RNA) where: Base-Base interactions energy: -157.805 where: short stacking energy: -96.644 Base-Backbone interact. energy: -0.872 local terms energy: -155.710509 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -905.035077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.035077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.035077 (E_RNA) where: Base-Base interactions energy: -625.057 where: short stacking energy: -251.991 Base-Backbone interact. energy: -1.361 local terms energy: -278.617349 where: bonds (distance) C4'-P energy: -58.200 bonds (distance) P-C4' energy: -57.983 flat angles C4'-P-C4' energy: -57.998 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -63.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -894.906651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.906651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.906651 (E_RNA) where: Base-Base interactions energy: -589.807 where: short stacking energy: -270.906 Base-Backbone interact. energy: -1.763 local terms energy: -303.336177 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -64.019 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -77.543 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: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -804.667552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.667552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.667552 (E_RNA) where: Base-Base interactions energy: -545.541 where: short stacking energy: -233.404 Base-Backbone interact. energy: -0.295 local terms energy: -258.831488 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -61.077 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -54.091 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: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -694.411099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.411099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.411099 (E_RNA) where: Base-Base interactions energy: -438.029 where: short stacking energy: -228.621 Base-Backbone interact. energy: -0.656 local terms energy: -255.725449 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -62.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -654.540890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.540890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.540890 (E_RNA) where: Base-Base interactions energy: -408.267 where: short stacking energy: -181.673 Base-Backbone interact. energy: -1.369 local terms energy: -244.905622 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -47.516 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: 51 Temperature: 1.150000 Total energy: -578.690574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.690574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690574 (E_RNA) where: Base-Base interactions energy: -353.393 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.904 local terms energy: -224.394350 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -31.591 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: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -421.320366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.320366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.320366 (E_RNA) where: Base-Base interactions energy: -208.420 where: short stacking energy: -124.954 Base-Backbone interact. energy: -2.923 local terms energy: -209.977389 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -58.855 flat angles C4'-P-C4' energy: -57.760 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -21.261 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: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -306.729560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.729560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.729560 (E_RNA) where: Base-Base interactions energy: -129.529 where: short stacking energy: -95.893 Base-Backbone interact. energy: 2.590 local terms energy: -179.790343 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: 2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -257.467384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.467384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.467384 (E_RNA) where: Base-Base interactions energy: -79.958 where: short stacking energy: -71.540 Base-Backbone interact. energy: -1.088 local terms energy: -176.421818 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -60.965 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -267.849886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.849886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.849886 (E_RNA) where: Base-Base interactions energy: -113.278 where: short stacking energy: -71.164 Base-Backbone interact. energy: -0.630 local terms energy: -153.941789 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: 1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -899.756992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.756992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.756992 (E_RNA) where: Base-Base interactions energy: -609.356 where: short stacking energy: -257.029 Base-Backbone interact. energy: -1.783 local terms energy: -288.617819 where: bonds (distance) C4'-P energy: -60.172 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -62.969 flat angles P-C4'-P energy: -47.207 tors. eta vs tors. theta energy: -65.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -881.466977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.466977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.466977 (E_RNA) where: Base-Base interactions energy: -589.936 where: short stacking energy: -274.538 Base-Backbone interact. energy: -0.783 local terms energy: -290.747094 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -65.560 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -81.248 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: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -802.316767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.316767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.316767 (E_RNA) where: Base-Base interactions energy: -535.410 where: short stacking energy: -221.685 Base-Backbone interact. energy: -2.509 local terms energy: -264.397928 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -61.648 flat angles P-C4'-P energy: -43.003 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -663.322282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.322282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.322282 (E_RNA) where: Base-Base interactions energy: -387.148 where: short stacking energy: -199.229 Base-Backbone interact. energy: -0.392 local terms energy: -275.782479 where: bonds (distance) C4'-P energy: -57.370 bonds (distance) P-C4' energy: -59.391 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -49.106 tors. eta vs tors. theta energy: -54.345 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: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -618.746473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.746473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.746473 (E_RNA) where: Base-Base interactions energy: -367.364 where: short stacking energy: -169.891 Base-Backbone interact. energy: -1.433 local terms energy: -249.948635 where: bonds (distance) C4'-P energy: -57.017 bonds (distance) P-C4' energy: -58.884 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -37.724 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: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -639.007517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.007517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.007517 (E_RNA) where: Base-Base interactions energy: -411.008 where: short stacking energy: -180.702 Base-Backbone interact. energy: -0.545 local terms energy: -227.454338 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -359.501230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.501230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.501230 (E_RNA) where: Base-Base interactions energy: -171.647 where: short stacking energy: -104.992 Base-Backbone interact. energy: -0.643 local terms energy: -187.211781 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -16.615 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: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -288.445638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.445638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.445638 (E_RNA) where: Base-Base interactions energy: -116.632 where: short stacking energy: -85.332 Base-Backbone interact. energy: 3.190 local terms energy: -175.003767 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -5.850 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: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -292.801016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.801016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.801016 (E_RNA) where: Base-Base interactions energy: -111.962 where: short stacking energy: -78.337 Base-Backbone interact. energy: -0.683 local terms energy: -180.156477 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: 1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -239.825370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.825370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.825370 (E_RNA) where: Base-Base interactions energy: -67.179 where: short stacking energy: -69.653 Base-Backbone interact. energy: 0.463 local terms energy: -173.109424 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -62.660 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: 7.714 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: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -898.081447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.081447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.081447 (E_RNA) where: Base-Base interactions energy: -609.801 where: short stacking energy: -255.306 Base-Backbone interact. energy: -2.945 local terms energy: -285.335611 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -65.573 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -61.510 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: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -885.568956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.568956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.568956 (E_RNA) where: Base-Base interactions energy: -590.903 where: short stacking energy: -266.909 Base-Backbone interact. energy: -0.870 local terms energy: -293.796882 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -65.573 flat angles C4'-P-C4' energy: -69.896 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -73.595 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: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -789.402275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.402275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.402275 (E_RNA) where: Base-Base interactions energy: -537.516 where: short stacking energy: -227.091 Base-Backbone interact. energy: -1.365 local terms energy: -250.520967 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -57.440 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -55.700 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: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -694.047916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.047916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.047916 (E_RNA) where: Base-Base interactions energy: -428.565 where: short stacking energy: -242.319 Base-Backbone interact. energy: -0.052 local terms energy: -265.430640 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -61.571 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -69.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -651.661803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.661803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.661803 (E_RNA) where: Base-Base interactions energy: -412.777 where: short stacking energy: -199.040 Base-Backbone interact. energy: 1.206 local terms energy: -240.090731 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -618.428883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.428883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.428883 (E_RNA) where: Base-Base interactions energy: -375.785 where: short stacking energy: -169.391 Base-Backbone interact. energy: 0.028 local terms energy: -242.671766 where: bonds (distance) C4'-P energy: -58.708 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -38.045 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: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -368.018997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.018997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.018997 (E_RNA) where: Base-Base interactions energy: -180.067 where: short stacking energy: -116.204 Base-Backbone interact. energy: -0.078 local terms energy: -187.873612 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -293.477256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.477256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.477256 (E_RNA) where: Base-Base interactions energy: -113.714 where: short stacking energy: -108.801 Base-Backbone interact. energy: -1.666 local terms energy: -178.097226 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -2.906 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: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -295.243166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.243166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.243166 (E_RNA) where: Base-Base interactions energy: -130.669 where: short stacking energy: -68.246 Base-Backbone interact. energy: -1.042 local terms energy: -163.532481 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: 14.865 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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -264.183782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.183782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.183782 (E_RNA) where: Base-Base interactions energy: -87.708 where: short stacking energy: -58.328 Base-Backbone interact. energy: -0.819 local terms energy: -175.657436 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: 1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -888.768530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.768530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.768530 (E_RNA) where: Base-Base interactions energy: -597.425 where: short stacking energy: -254.951 Base-Backbone interact. energy: 0.558 local terms energy: -291.901221 where: bonds (distance) C4'-P energy: -66.222 bonds (distance) P-C4' energy: -61.676 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -38.425 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: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -890.505340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.505340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.505340 (E_RNA) where: Base-Base interactions energy: -581.046 where: short stacking energy: -254.745 Base-Backbone interact. energy: -0.636 local terms energy: -308.822878 where: bonds (distance) C4'-P energy: -66.002 bonds (distance) P-C4' energy: -61.045 flat angles C4'-P-C4' energy: -65.891 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -78.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -777.539282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.539282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.539282 (E_RNA) where: Base-Base interactions energy: -518.642 where: short stacking energy: -228.508 Base-Backbone interact. energy: -2.491 local terms energy: -256.405379 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -60.657 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: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -656.324985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.324985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.324985 (E_RNA) where: Base-Base interactions energy: -399.952 where: short stacking energy: -193.582 Base-Backbone interact. energy: -1.974 local terms energy: -254.399077 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -688.710193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.710193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.710193 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -199.889 Base-Backbone interact. energy: -3.027 local terms energy: -255.441640 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -65.446 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -53.687 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: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -651.942430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.942430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.942430 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -196.367 Base-Backbone interact. energy: -2.756 local terms energy: -220.325976 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -369.739973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.739973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.739973 (E_RNA) where: Base-Base interactions energy: -182.305 where: short stacking energy: -105.170 Base-Backbone interact. energy: -0.337 local terms energy: -187.098322 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -63.651 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -7.987 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: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -276.044033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.044033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.044033 (E_RNA) where: Base-Base interactions energy: -106.362 where: short stacking energy: -95.268 Base-Backbone interact. energy: 6.921 local terms energy: -176.603256 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: 1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -319.341708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.341708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.341708 (E_RNA) where: Base-Base interactions energy: -146.102 where: short stacking energy: -74.223 Base-Backbone interact. energy: 2.768 local terms energy: -176.008256 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: 4.842 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: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -229.384979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.384979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.384979 (E_RNA) where: Base-Base interactions energy: -66.315 where: short stacking energy: -49.460 Base-Backbone interact. energy: -1.996 local terms energy: -161.073992 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: 0.252 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: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -885.779941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.779941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.779941 (E_RNA) where: Base-Base interactions energy: -598.561 where: short stacking energy: -244.261 Base-Backbone interact. energy: -5.472 local terms energy: -281.746255 where: bonds (distance) C4'-P energy: -56.419 bonds (distance) P-C4' energy: -57.250 flat angles C4'-P-C4' energy: -64.559 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -60.859 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -898.380802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.380802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.380802 (E_RNA) where: Base-Base interactions energy: -595.446 where: short stacking energy: -282.185 Base-Backbone interact. energy: 0.317 local terms energy: -303.251569 where: bonds (distance) C4'-P energy: -59.182 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -65.686 flat angles P-C4'-P energy: -46.985 tors. eta vs tors. theta energy: -77.478 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: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -770.217764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.217764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.217764 (E_RNA) where: Base-Base interactions energy: -499.475 where: short stacking energy: -235.296 Base-Backbone interact. energy: -1.255 local terms energy: -269.487940 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -59.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -661.621206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.621206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.621206 (E_RNA) where: Base-Base interactions energy: -411.388 where: short stacking energy: -193.760 Base-Backbone interact. energy: -0.111 local terms energy: -250.122531 where: bonds (distance) C4'-P energy: -63.040 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -42.826 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: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -625.411212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.411212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.411212 (E_RNA) where: Base-Base interactions energy: -397.713 where: short stacking energy: -190.338 Base-Backbone interact. energy: 0.611 local terms energy: -228.308998 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -34.305 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: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -639.954592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.954592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.954592 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -178.364 Base-Backbone interact. energy: -0.204 local terms energy: -223.207050 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -346.102262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.102262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.102262 (E_RNA) where: Base-Base interactions energy: -173.526 where: short stacking energy: -108.731 Base-Backbone interact. energy: 1.008 local terms energy: -173.584951 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -326.596615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.596615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.596615 (E_RNA) where: Base-Base interactions energy: -152.395 where: short stacking energy: -100.966 Base-Backbone interact. energy: 0.507 local terms energy: -174.709457 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -11.134 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: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -265.841789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.841789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.841789 (E_RNA) where: Base-Base interactions energy: -107.272 where: short stacking energy: -87.009 Base-Backbone interact. energy: -0.941 local terms energy: -157.629245 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: 4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -266.234067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.234067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.234067 (E_RNA) where: Base-Base interactions energy: -82.620 where: short stacking energy: -75.475 Base-Backbone interact. energy: 6.703 local terms energy: -190.316983 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -921.574333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.574333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.574333 (E_RNA) where: Base-Base interactions energy: -610.491 where: short stacking energy: -279.497 Base-Backbone interact. energy: -1.725 local terms energy: -309.358627 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -64.736 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -87.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -866.438134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.438134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.438134 (E_RNA) where: Base-Base interactions energy: -596.931 where: short stacking energy: -257.788 Base-Backbone interact. energy: -3.084 local terms energy: -266.423497 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -54.800 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: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -778.179732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.179732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.179732 (E_RNA) where: Base-Base interactions energy: -510.358 where: short stacking energy: -233.416 Base-Backbone interact. energy: -2.383 local terms energy: -265.439453 where: bonds (distance) C4'-P energy: -58.620 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -56.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -672.816178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.816178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.816178 (E_RNA) where: Base-Base interactions energy: -420.190 where: short stacking energy: -200.345 Base-Backbone interact. energy: -1.472 local terms energy: -251.154191 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -61.330 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -44.436 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: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -635.978836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.978836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.978836 (E_RNA) where: Base-Base interactions energy: -400.366 where: short stacking energy: -188.162 Base-Backbone interact. energy: 0.237 local terms energy: -235.850200 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -59.968 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -36.699 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: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -615.650361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.650361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.650361 (E_RNA) where: Base-Base interactions energy: -370.737 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.677 local terms energy: -244.236748 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -363.972289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.972289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.972289 (E_RNA) where: Base-Base interactions energy: -187.503 where: short stacking energy: -105.478 Base-Backbone interact. energy: 2.235 local terms energy: -178.704525 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -34.244 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: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -364.254849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.254849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.254849 (E_RNA) where: Base-Base interactions energy: -169.943 where: short stacking energy: -98.319 Base-Backbone interact. energy: -2.154 local terms energy: -192.158155 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -5.084 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: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -290.783296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.783296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.783296 (E_RNA) where: Base-Base interactions energy: -130.470 where: short stacking energy: -91.676 Base-Backbone interact. energy: -0.496 local terms energy: -159.817337 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -277.711024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.711024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.711024 (E_RNA) where: Base-Base interactions energy: -90.481 where: short stacking energy: -72.630 Base-Backbone interact. energy: 2.304 local terms energy: -189.533472 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -6.174 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: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -941.771059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.771059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.771059 (E_RNA) where: Base-Base interactions energy: -634.452 where: short stacking energy: -281.683 Base-Backbone interact. energy: -0.298 local terms energy: -307.021018 where: bonds (distance) C4'-P energy: -55.239 bonds (distance) P-C4' energy: -53.549 flat angles C4'-P-C4' energy: -64.336 flat angles P-C4'-P energy: -41.690 tors. eta vs tors. theta energy: -92.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -882.129580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.129580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.129580 (E_RNA) where: Base-Base interactions energy: -597.960 where: short stacking energy: -247.189 Base-Backbone interact. energy: -1.301 local terms energy: -282.869105 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -60.872 flat angles C4'-P-C4' energy: -59.262 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -57.081 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -777.452886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.452886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.452886 (E_RNA) where: Base-Base interactions energy: -512.808 where: short stacking energy: -227.061 Base-Backbone interact. energy: -1.597 local terms energy: -263.047978 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -61.640 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -62.833 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: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -668.540361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.540361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.540361 (E_RNA) where: Base-Base interactions energy: -420.478 where: short stacking energy: -188.842 Base-Backbone interact. energy: -0.313 local terms energy: -247.748890 where: bonds (distance) C4'-P energy: -54.901 bonds (distance) P-C4' energy: -63.495 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -667.429201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.429201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.429201 (E_RNA) where: Base-Base interactions energy: -394.949 where: short stacking energy: -197.918 Base-Backbone interact. energy: -1.081 local terms energy: -271.398866 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -63.265 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -58.337 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -603.980635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.980635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.980635 (E_RNA) where: Base-Base interactions energy: -372.807 where: short stacking energy: -184.940 Base-Backbone interact. energy: -2.004 local terms energy: -229.170234 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -38.177 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: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -428.108881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.108881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.108881 (E_RNA) where: Base-Base interactions energy: -225.549 where: short stacking energy: -140.113 Base-Backbone interact. energy: -0.015 local terms energy: -202.544931 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -286.297515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.297515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.297515 (E_RNA) where: Base-Base interactions energy: -104.406 where: short stacking energy: -88.751 Base-Backbone interact. energy: -0.172 local terms energy: -181.718850 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -60.783 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -10.097 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -369.257958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.257958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.257958 (E_RNA) where: Base-Base interactions energy: -176.058 where: short stacking energy: -94.329 Base-Backbone interact. energy: 1.394 local terms energy: -194.593272 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -5.419 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: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -241.275971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.275971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.275971 (E_RNA) where: Base-Base interactions energy: -80.152 where: short stacking energy: -68.158 Base-Backbone interact. energy: -0.135 local terms energy: -160.988711 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: 5.541 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: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -961.165217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.165217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.165217 (E_RNA) where: Base-Base interactions energy: -640.781 where: short stacking energy: -287.363 Base-Backbone interact. energy: -2.112 local terms energy: -318.272331 where: bonds (distance) C4'-P energy: -64.353 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -66.508 flat angles P-C4'-P energy: -41.733 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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -856.330574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.330574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.330574 (E_RNA) where: Base-Base interactions energy: -578.992 where: short stacking energy: -235.547 Base-Backbone interact. energy: -0.771 local terms energy: -276.567368 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -64.848 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -70.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -813.000770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.000770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.000770 (E_RNA) where: Base-Base interactions energy: -541.595 where: short stacking energy: -239.359 Base-Backbone interact. energy: -1.590 local terms energy: -269.815280 where: bonds (distance) C4'-P energy: -61.946 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -61.465 flat angles P-C4'-P energy: -32.241 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: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -680.322813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.322813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.322813 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -195.260 Base-Backbone interact. energy: -0.966 local terms energy: -260.853180 where: bonds (distance) C4'-P energy: -59.016 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -659.175244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.175244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.175244 (E_RNA) where: Base-Base interactions energy: -407.548 where: short stacking energy: -193.264 Base-Backbone interact. energy: -0.556 local terms energy: -251.071079 where: bonds (distance) C4'-P energy: -55.883 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -54.690 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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -633.887675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.887675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.887675 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -184.620 Base-Backbone interact. energy: -2.836 local terms energy: -217.486596 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -46.357 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -417.962984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.962984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.962984 (E_RNA) where: Base-Base interactions energy: -220.443 where: short stacking energy: -128.696 Base-Backbone interact. energy: -0.148 local terms energy: -197.371807 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -16.709 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: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -289.359997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.359997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.359997 (E_RNA) where: Base-Base interactions energy: -133.051 where: short stacking energy: -71.166 Base-Backbone interact. energy: 0.370 local terms energy: -156.679330 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: 4.344 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: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -255.061198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.061198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.061198 (E_RNA) where: Base-Base interactions energy: -85.065 where: short stacking energy: -63.575 Base-Backbone interact. energy: -1.682 local terms energy: -168.314182 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: 6.660 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: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -291.178641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.178641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.178641 (E_RNA) where: Base-Base interactions energy: -153.288 where: short stacking energy: -84.140 Base-Backbone interact. energy: -0.392 local terms energy: -137.498804 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: 3.008 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: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -948.201607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.201607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.201607 (E_RNA) where: Base-Base interactions energy: -642.756 where: short stacking energy: -295.067 Base-Backbone interact. energy: -1.683 local terms energy: -303.762955 where: bonds (distance) C4'-P energy: -56.816 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -62.262 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -88.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -862.191795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.191795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.191795 (E_RNA) where: Base-Base interactions energy: -588.991 where: short stacking energy: -253.558 Base-Backbone interact. energy: -3.399 local terms energy: -269.801406 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -63.969 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -67.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -825.828984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.828984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.828984 (E_RNA) where: Base-Base interactions energy: -545.211 where: short stacking energy: -229.047 Base-Backbone interact. energy: 0.275 local terms energy: -280.892667 where: bonds (distance) C4'-P energy: -55.765 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -70.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -675.206274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.206274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.206274 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -188.417 Base-Backbone interact. energy: -0.932 local terms energy: -251.683369 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -63.201 flat angles C4'-P-C4' energy: -59.760 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -50.800 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: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -699.251314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.251314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.251314 (E_RNA) where: Base-Base interactions energy: -438.113 where: short stacking energy: -184.949 Base-Backbone interact. energy: -1.482 local terms energy: -259.656640 where: bonds (distance) C4'-P energy: -65.720 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -628.772083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.772083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.772083 (E_RNA) where: Base-Base interactions energy: -399.209 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.047 local terms energy: -229.516824 where: bonds (distance) C4'-P energy: -58.454 bonds (distance) P-C4' energy: -53.561 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -38.213 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: 59 Temperature: 1.200000 Total energy: -426.179931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.179931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.179931 (E_RNA) where: Base-Base interactions energy: -231.610 where: short stacking energy: -144.235 Base-Backbone interact. energy: 0.873 local terms energy: -195.442697 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -22.121 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -293.082221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.082221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.082221 (E_RNA) where: Base-Base interactions energy: -113.016 where: short stacking energy: -81.681 Base-Backbone interact. energy: 0.795 local terms energy: -180.861194 where: bonds (distance) C4'-P energy: -58.170 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: 4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -261.220027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.220027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.220027 (E_RNA) where: Base-Base interactions energy: -83.562 where: short stacking energy: -63.051 Base-Backbone interact. energy: -0.735 local terms energy: -176.922812 where: bonds (distance) C4'-P energy: -62.288 bonds (distance) P-C4' energy: -63.657 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -0.843 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: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -292.876202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.876202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.876202 (E_RNA) where: Base-Base interactions energy: -125.420 where: short stacking energy: -83.913 Base-Backbone interact. energy: 1.380 local terms energy: -168.836189 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -4.245 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: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -940.381620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.381620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.381620 (E_RNA) where: Base-Base interactions energy: -632.504 where: short stacking energy: -287.159 Base-Backbone interact. energy: -1.447 local terms energy: -306.429929 where: bonds (distance) C4'-P energy: -60.856 bonds (distance) P-C4' energy: -60.892 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -90.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -866.451045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.451045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.451045 (E_RNA) where: Base-Base interactions energy: -583.231 where: short stacking energy: -239.760 Base-Backbone interact. energy: -2.038 local terms energy: -281.181918 where: bonds (distance) C4'-P energy: -61.685 bonds (distance) P-C4' energy: -64.073 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -59.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -826.858899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.858899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.858899 (E_RNA) where: Base-Base interactions energy: -567.355 where: short stacking energy: -241.687 Base-Backbone interact. energy: -2.375 local terms energy: -257.128828 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -60.959 flat angles P-C4'-P energy: -35.647 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -666.996815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.996815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.996815 (E_RNA) where: Base-Base interactions energy: -411.943 where: short stacking energy: -193.420 Base-Backbone interact. energy: -1.087 local terms energy: -253.967420 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -61.909 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -678.168460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.168460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.168460 (E_RNA) where: Base-Base interactions energy: -419.490 where: short stacking energy: -198.925 Base-Backbone interact. energy: -1.574 local terms energy: -257.104348 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -61.315 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -57.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -665.759078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.759078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.759078 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -223.191 Base-Backbone interact. energy: 0.074 local terms energy: -240.091438 where: bonds (distance) C4'-P energy: -51.995 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -54.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -427.955749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.955749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.955749 (E_RNA) where: Base-Base interactions energy: -229.706 where: short stacking energy: -124.270 Base-Backbone interact. energy: -0.878 local terms energy: -197.371566 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -14.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -306.515145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.515145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.515145 (E_RNA) where: Base-Base interactions energy: -132.414 where: short stacking energy: -82.028 Base-Backbone interact. energy: -2.355 local terms energy: -171.747057 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -282.966300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.966300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.966300 (E_RNA) where: Base-Base interactions energy: -110.507 where: short stacking energy: -82.952 Base-Backbone interact. energy: -2.653 local terms energy: -169.806143 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: 9.730 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: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -239.487252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.487252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.487252 (E_RNA) where: Base-Base interactions energy: -86.792 where: short stacking energy: -69.688 Base-Backbone interact. energy: -2.451 local terms energy: -150.244302 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: 22.915 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: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -957.728155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.728155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.728155 (E_RNA) where: Base-Base interactions energy: -657.177 where: short stacking energy: -285.864 Base-Backbone interact. energy: -2.444 local terms energy: -298.106997 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -61.956 flat angles P-C4'-P energy: -41.888 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: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -886.800507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.800507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.800507 (E_RNA) where: Base-Base interactions energy: -590.975 where: short stacking energy: -250.624 Base-Backbone interact. energy: -1.383 local terms energy: -294.442203 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -66.395 flat angles C4'-P-C4' energy: -65.170 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -67.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -851.230195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.230195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.230195 (E_RNA) where: Base-Base interactions energy: -573.455 where: short stacking energy: -225.657 Base-Backbone interact. energy: -3.292 local terms energy: -274.483204 where: bonds (distance) C4'-P energy: -62.469 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -42.846 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: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -700.256624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.256624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.256624 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -218.965 Base-Backbone interact. energy: 1.731 local terms energy: -262.811127 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -59.107 flat angles C4'-P-C4' energy: -59.363 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -636.061574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.061574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.061574 (E_RNA) where: Base-Base interactions energy: -392.547 where: short stacking energy: -182.375 Base-Backbone interact. energy: 1.691 local terms energy: -245.205634 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -56.877 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -45.129 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: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -608.078708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.078708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.078708 (E_RNA) where: Base-Base interactions energy: -379.433 where: short stacking energy: -174.435 Base-Backbone interact. energy: -1.013 local terms energy: -227.632470 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -44.839 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: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -424.322735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.322735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.322735 (E_RNA) where: Base-Base interactions energy: -224.535 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.684 local terms energy: -199.103772 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -59.554 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -11.049 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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -342.280375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.280375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.280375 (E_RNA) where: Base-Base interactions energy: -144.555 where: short stacking energy: -109.916 Base-Backbone interact. energy: -2.627 local terms energy: -195.097469 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -253.600238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.600238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.600238 (E_RNA) where: Base-Base interactions energy: -103.024 where: short stacking energy: -89.195 Base-Backbone interact. energy: -0.926 local terms energy: -149.651079 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: 7.322 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: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -244.801851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.801851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.801851 (E_RNA) where: Base-Base interactions energy: -85.018 where: short stacking energy: -69.429 Base-Backbone interact. energy: 1.683 local terms energy: -161.466909 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: 11.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -976.499856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.499856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.499856 (E_RNA) where: Base-Base interactions energy: -659.284 where: short stacking energy: -303.615 Base-Backbone interact. energy: -1.151 local terms energy: -316.065446 where: bonds (distance) C4'-P energy: -58.743 bonds (distance) P-C4' energy: -64.199 flat angles C4'-P-C4' energy: -67.525 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -95.273 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: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -925.062405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.062405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.062405 (E_RNA) where: Base-Base interactions energy: -623.210 where: short stacking energy: -283.391 Base-Backbone interact. energy: -1.063 local terms energy: -300.789371 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -63.483 flat angles C4'-P-C4' energy: -68.476 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -75.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -841.130580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.130580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.130580 (E_RNA) where: Base-Base interactions energy: -580.423 where: short stacking energy: -216.601 Base-Backbone interact. energy: -1.455 local terms energy: -259.253026 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -55.758 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -53.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -708.634000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.634000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.634000 (E_RNA) where: Base-Base interactions energy: -441.411 where: short stacking energy: -187.905 Base-Backbone interact. energy: -1.013 local terms energy: -266.209811 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -63.299 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -46.583 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -634.821192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.821192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.821192 (E_RNA) where: Base-Base interactions energy: -377.059 where: short stacking energy: -179.274 Base-Backbone interact. energy: -0.219 local terms energy: -257.542355 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -61.481 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -595.197642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.197642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.197642 (E_RNA) where: Base-Base interactions energy: -361.656 where: short stacking energy: -172.478 Base-Backbone interact. energy: -0.807 local terms energy: -232.734773 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -61.915 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -29.265 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: 62 Temperature: 1.200000 Total energy: -417.153837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.153837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.153837 (E_RNA) where: Base-Base interactions energy: -221.826 where: short stacking energy: -139.943 Base-Backbone interact. energy: -1.557 local terms energy: -193.770885 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -17.722 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: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -273.822693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.822693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.822693 (E_RNA) where: Base-Base interactions energy: -102.004 where: short stacking energy: -70.104 Base-Backbone interact. energy: 2.004 local terms energy: -173.823269 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -286.549562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.549562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.549562 (E_RNA) where: Base-Base interactions energy: -104.915 where: short stacking energy: -72.277 Base-Backbone interact. energy: -1.210 local terms energy: -180.424159 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -2.788 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: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -239.377025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.377025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.377025 (E_RNA) where: Base-Base interactions energy: -59.924 where: short stacking energy: -57.817 Base-Backbone interact. energy: 1.649 local terms energy: -181.102273 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: 10.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -963.094964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.094964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.094964 (E_RNA) where: Base-Base interactions energy: -643.545 where: short stacking energy: -298.980 Base-Backbone interact. energy: 0.120 local terms energy: -319.670559 where: bonds (distance) C4'-P energy: -61.049 bonds (distance) P-C4' energy: -59.295 flat angles C4'-P-C4' energy: -67.382 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -91.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -911.154445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.154445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.154445 (E_RNA) where: Base-Base interactions energy: -608.745 where: short stacking energy: -254.917 Base-Backbone interact. energy: -3.404 local terms energy: -299.005456 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -47.655 tors. eta vs tors. theta energy: -78.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -784.867725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.867725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.867725 (E_RNA) where: Base-Base interactions energy: -534.836 where: short stacking energy: -216.563 Base-Backbone interact. energy: -2.237 local terms energy: -247.794764 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -46.294 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: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -690.893123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.893123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.893123 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -191.714 Base-Backbone interact. energy: -1.820 local terms energy: -254.684489 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -64.672 flat angles C4'-P-C4' energy: -58.145 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -638.667615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.667615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.667615 (E_RNA) where: Base-Base interactions energy: -367.351 where: short stacking energy: -196.169 Base-Backbone interact. energy: -1.160 local terms energy: -270.156329 where: bonds (distance) C4'-P energy: -61.441 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -578.469708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.469708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469708 (E_RNA) where: Base-Base interactions energy: -352.643 where: short stacking energy: -161.213 Base-Backbone interact. energy: -1.398 local terms energy: -224.428506 where: bonds (distance) C4'-P energy: -56.656 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -454.862608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.862608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.862608 (E_RNA) where: Base-Base interactions energy: -243.596 where: short stacking energy: -138.193 Base-Backbone interact. energy: -3.270 local terms energy: -207.996563 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -30.886 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: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -308.339674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.339674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.339674 (E_RNA) where: Base-Base interactions energy: -115.917 where: short stacking energy: -103.995 Base-Backbone interact. energy: -1.540 local terms energy: -190.882754 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -5.786 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -283.299705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.299705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.299705 (E_RNA) where: Base-Base interactions energy: -106.135 where: short stacking energy: -94.621 Base-Backbone interact. energy: -0.951 local terms energy: -176.213609 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -7.370 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: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -245.343595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.343595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.343595 (E_RNA) where: Base-Base interactions energy: -97.260 where: short stacking energy: -81.895 Base-Backbone interact. energy: 3.344 local terms energy: -151.427207 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -39.463 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -32.812 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: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -958.156775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.156775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.156775 (E_RNA) where: Base-Base interactions energy: -633.922 where: short stacking energy: -278.989 Base-Backbone interact. energy: -0.571 local terms energy: -323.663826 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -59.458 flat angles C4'-P-C4' energy: -73.195 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -90.662 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: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -918.455121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.455121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.455121 (E_RNA) where: Base-Base interactions energy: -627.746 where: short stacking energy: -261.029 Base-Backbone interact. energy: -2.555 local terms energy: -288.153829 where: bonds (distance) C4'-P energy: -58.383 bonds (distance) P-C4' energy: -63.129 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -76.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -805.923309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.923309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.923309 (E_RNA) where: Base-Base interactions energy: -542.351 where: short stacking energy: -221.040 Base-Backbone interact. energy: 0.949 local terms energy: -264.520723 where: bonds (distance) C4'-P energy: -60.095 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -55.145 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: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -681.845051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.845051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.845051 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -205.608 Base-Backbone interact. energy: -0.952 local terms energy: -268.456709 where: bonds (distance) C4'-P energy: -63.959 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -56.176 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -46.615 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -610.946997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.946997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.946997 (E_RNA) where: Base-Base interactions energy: -369.397 where: short stacking energy: -186.564 Base-Backbone interact. energy: -0.502 local terms energy: -241.048154 where: bonds (distance) C4'-P energy: -60.896 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -625.749117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.749117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.749117 (E_RNA) where: Base-Base interactions energy: -387.248 where: short stacking energy: -180.654 Base-Backbone interact. energy: -0.734 local terms energy: -237.767830 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -52.009 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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -445.433624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.433624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.433624 (E_RNA) where: Base-Base interactions energy: -241.234 where: short stacking energy: -137.857 Base-Backbone interact. energy: -0.693 local terms energy: -203.506475 where: bonds (distance) C4'-P energy: -55.447 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -28.108 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: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -268.443251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.443251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.443251 (E_RNA) where: Base-Base interactions energy: -88.360 where: short stacking energy: -85.498 Base-Backbone interact. energy: 2.758 local terms energy: -182.841442 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -291.618290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.618290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.618290 (E_RNA) where: Base-Base interactions energy: -120.372 where: short stacking energy: -83.512 Base-Backbone interact. energy: -0.800 local terms energy: -170.446175 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -5.237 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: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -250.878207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.878207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.878207 (E_RNA) where: Base-Base interactions energy: -90.410 where: short stacking energy: -75.734 Base-Backbone interact. energy: 0.669 local terms energy: -161.136505 where: bonds (distance) C4'-P energy: -60.766 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: 0.626 tors. eta vs tors. theta energy: -2.902 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: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -956.848755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.848755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.848755 (E_RNA) where: Base-Base interactions energy: -644.075 where: short stacking energy: -279.814 Base-Backbone interact. energy: -1.310 local terms energy: -311.464504 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -47.902 tors. eta vs tors. theta energy: -89.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -915.359001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.359001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.359001 (E_RNA) where: Base-Base interactions energy: -626.087 where: short stacking energy: -266.064 Base-Backbone interact. energy: -0.894 local terms energy: -288.378081 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -82.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -829.852609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.852609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.852609 (E_RNA) where: Base-Base interactions energy: -555.385 where: short stacking energy: -241.871 Base-Backbone interact. energy: -1.243 local terms energy: -273.223995 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -64.772 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -63.249 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: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -710.856914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.856914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.856914 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -213.815 Base-Backbone interact. energy: -0.814 local terms energy: -285.375247 where: bonds (distance) C4'-P energy: -64.868 bonds (distance) P-C4' energy: -56.552 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -47.981 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: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -632.355738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.355738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.355738 (E_RNA) where: Base-Base interactions energy: -389.736 where: short stacking energy: -179.189 Base-Backbone interact. energy: -1.569 local terms energy: -241.051100 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -611.011522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.011522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.011522 (E_RNA) where: Base-Base interactions energy: -382.849 where: short stacking energy: -185.697 Base-Backbone interact. energy: -1.526 local terms energy: -226.636386 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -444.243188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.243188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.243188 (E_RNA) where: Base-Base interactions energy: -211.035 where: short stacking energy: -126.863 Base-Backbone interact. energy: -0.944 local terms energy: -232.263583 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -58.614 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -32.312 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: 65 Temperature: 1.250000 Total energy: -296.718718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.718718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.718718 (E_RNA) where: Base-Base interactions energy: -137.198 where: short stacking energy: -92.398 Base-Backbone interact. energy: -0.821 local terms energy: -158.699096 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -6.902 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: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -268.155092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.155092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.155092 (E_RNA) where: Base-Base interactions energy: -112.574 where: short stacking energy: -85.669 Base-Backbone interact. energy: 1.288 local terms energy: -156.869137 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: 4.067 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: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -232.870856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.870856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.870856 (E_RNA) where: Base-Base interactions energy: -87.604 where: short stacking energy: -71.990 Base-Backbone interact. energy: -0.837 local terms energy: -144.429358 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -968.311303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.311303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.311303 (E_RNA) where: Base-Base interactions energy: -647.347 where: short stacking energy: -291.978 Base-Backbone interact. energy: -3.670 local terms energy: -317.293718 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -66.103 flat angles P-C4'-P energy: -48.569 tors. eta vs tors. theta energy: -94.225 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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -908.451180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.451180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.451180 (E_RNA) where: Base-Base interactions energy: -613.035 where: short stacking energy: -246.413 Base-Backbone interact. energy: -2.532 local terms energy: -292.884485 where: bonds (distance) C4'-P energy: -55.587 bonds (distance) P-C4' energy: -59.621 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -48.176 tors. eta vs tors. theta energy: -74.515 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: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -800.943677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.943677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.943677 (E_RNA) where: Base-Base interactions energy: -526.819 where: short stacking energy: -226.980 Base-Backbone interact. energy: -2.266 local terms energy: -271.857998 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -66.500 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -63.405 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: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -723.993633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.993633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.993633 (E_RNA) where: Base-Base interactions energy: -454.778 where: short stacking energy: -235.370 Base-Backbone interact. energy: -0.635 local terms energy: -268.580508 where: bonds (distance) C4'-P energy: -57.118 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -63.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -637.814440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.814440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.814440 (E_RNA) where: Base-Base interactions energy: -392.121 where: short stacking energy: -202.811 Base-Backbone interact. energy: -0.574 local terms energy: -245.120162 where: bonds (distance) C4'-P energy: -57.526 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -37.206 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: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -608.843661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.843661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.843661 (E_RNA) where: Base-Base interactions energy: -366.039 where: short stacking energy: -177.552 Base-Backbone interact. energy: 0.769 local terms energy: -243.573800 where: bonds (distance) C4'-P energy: -54.956 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -57.206 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -417.151853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.151853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.151853 (E_RNA) where: Base-Base interactions energy: -212.099 where: short stacking energy: -111.449 Base-Backbone interact. energy: -1.493 local terms energy: -203.560122 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -60.212 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -13.856 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: 66 Temperature: 1.250000 Total energy: -301.753043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.753043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.753043 (E_RNA) where: Base-Base interactions energy: -118.729 where: short stacking energy: -80.321 Base-Backbone interact. energy: -1.204 local terms energy: -181.820525 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: 2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -242.341702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.341702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.341702 (E_RNA) where: Base-Base interactions energy: -93.216 where: short stacking energy: -72.521 Base-Backbone interact. energy: -0.209 local terms energy: -148.916655 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: 10.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -248.136579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.136579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.136579 (E_RNA) where: Base-Base interactions energy: -101.320 where: short stacking energy: -84.659 Base-Backbone interact. energy: -0.950 local terms energy: -145.867143 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: 1.573 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: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -954.960213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.960213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.960213 (E_RNA) where: Base-Base interactions energy: -630.760 where: short stacking energy: -278.363 Base-Backbone interact. energy: -2.544 local terms energy: -321.656813 where: bonds (distance) C4'-P energy: -61.253 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -67.078 flat angles P-C4'-P energy: -50.726 tors. eta vs tors. theta energy: -90.635 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: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -894.903665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.903665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.903665 (E_RNA) where: Base-Base interactions energy: -587.555 where: short stacking energy: -271.253 Base-Backbone interact. energy: -0.448 local terms energy: -306.900089 where: bonds (distance) C4'-P energy: -59.920 bonds (distance) P-C4' energy: -60.136 flat angles C4'-P-C4' energy: -68.001 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -77.551 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: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -826.473675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.473675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.473675 (E_RNA) where: Base-Base interactions energy: -556.899 where: short stacking energy: -251.192 Base-Backbone interact. energy: 1.535 local terms energy: -271.109077 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -40.850 tors. eta vs tors. theta energy: -58.811 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -718.298376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.298376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.298376 (E_RNA) where: Base-Base interactions energy: -462.332 where: short stacking energy: -224.459 Base-Backbone interact. energy: -0.683 local terms energy: -255.283712 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -65.563 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: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -667.553069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.553069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.553069 (E_RNA) where: Base-Base interactions energy: -417.094 where: short stacking energy: -213.174 Base-Backbone interact. energy: -0.133 local terms energy: -250.325829 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -42.774 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -569.217737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.217737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.217737 (E_RNA) where: Base-Base interactions energy: -351.992 where: short stacking energy: -175.625 Base-Backbone interact. energy: 0.398 local terms energy: -217.624123 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -31.772 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: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -394.971069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.971069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.971069 (E_RNA) where: Base-Base interactions energy: -230.044 where: short stacking energy: -120.733 Base-Backbone interact. energy: -1.805 local terms energy: -163.121411 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -254.966780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.966780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.966780 (E_RNA) where: Base-Base interactions energy: -97.392 where: short stacking energy: -80.521 Base-Backbone interact. energy: 0.291 local terms energy: -157.865679 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: 1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -259.272762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.272762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.272762 (E_RNA) where: Base-Base interactions energy: -94.755 where: short stacking energy: -82.668 Base-Backbone interact. energy: 0.361 local terms energy: -164.878761 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -1.543 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: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -241.542868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.542868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.542868 (E_RNA) where: Base-Base interactions energy: -75.970 where: short stacking energy: -70.525 Base-Backbone interact. energy: 1.105 local terms energy: -166.677773 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: 14.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -952.965435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.965435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.965435 (E_RNA) where: Base-Base interactions energy: -638.059 where: short stacking energy: -274.139 Base-Backbone interact. energy: -1.402 local terms energy: -313.505411 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -48.189 tors. eta vs tors. theta energy: -89.556 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: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -882.491886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.491886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.491886 (E_RNA) where: Base-Base interactions energy: -602.543 where: short stacking energy: -268.007 Base-Backbone interact. energy: 0.046 local terms energy: -279.995510 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -66.562 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -67.171 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: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -721.051914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.051914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.051914 (E_RNA) where: Base-Base interactions energy: -440.538 where: short stacking energy: -212.311 Base-Backbone interact. energy: -0.890 local terms energy: -279.623653 where: bonds (distance) C4'-P energy: -59.142 bonds (distance) P-C4' energy: -63.280 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -61.702 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: 68 Temperature: 1.050000 Total energy: -829.169732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.169732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.169732 (E_RNA) where: Base-Base interactions energy: -560.430 where: short stacking energy: -227.147 Base-Backbone interact. energy: -1.220 local terms energy: -267.519911 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -64.368 flat angles C4'-P-C4' energy: -58.934 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -55.996 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: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -654.184356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.184356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.184356 (E_RNA) where: Base-Base interactions energy: -396.008 where: short stacking energy: -202.860 Base-Backbone interact. energy: -1.023 local terms energy: -257.153120 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -594.780071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.780071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.780071 (E_RNA) where: Base-Base interactions energy: -350.414 where: short stacking energy: -152.474 Base-Backbone interact. energy: -1.165 local terms energy: -243.200381 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -42.613 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -416.788001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.788001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.788001 (E_RNA) where: Base-Base interactions energy: -208.856 where: short stacking energy: -124.399 Base-Backbone interact. energy: -1.051 local terms energy: -206.881130 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -58.818 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -272.804376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.804376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.804376 (E_RNA) where: Base-Base interactions energy: -100.113 where: short stacking energy: -72.780 Base-Backbone interact. energy: 2.990 local terms energy: -175.681037 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: 8.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -260.292052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.292052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.292052 (E_RNA) where: Base-Base interactions energy: -108.017 where: short stacking energy: -72.685 Base-Backbone interact. energy: -0.496 local terms energy: -151.779303 where: bonds (distance) C4'-P energy: -55.065 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: 18.420 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: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -249.919439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.919439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.919439 (E_RNA) where: Base-Base interactions energy: -77.894 where: short stacking energy: -74.817 Base-Backbone interact. energy: 0.021 local terms energy: -172.046238 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: 11.639 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: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -926.919446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.919446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.919446 (E_RNA) where: Base-Base interactions energy: -606.081 where: short stacking energy: -256.346 Base-Backbone interact. energy: -1.370 local terms energy: -319.468107 where: bonds (distance) C4'-P energy: -57.516 bonds (distance) P-C4' energy: -65.406 flat angles C4'-P-C4' energy: -62.645 flat angles P-C4'-P energy: -51.368 tors. eta vs tors. theta energy: -82.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -891.459475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.459475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.459475 (E_RNA) where: Base-Base interactions energy: -606.336 where: short stacking energy: -251.117 Base-Backbone interact. energy: -0.339 local terms energy: -284.784902 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -66.269 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -67.983 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: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -730.544913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.544913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.544913 (E_RNA) where: Base-Base interactions energy: -464.298 where: short stacking energy: -225.747 Base-Backbone interact. energy: -1.428 local terms energy: -264.818765 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -62.312 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: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -816.082550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.082550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.082550 (E_RNA) where: Base-Base interactions energy: -548.346 where: short stacking energy: -230.176 Base-Backbone interact. energy: -1.769 local terms energy: -265.968050 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -47.616 tors. eta vs tors. theta energy: -62.335 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: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -664.440712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.440712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.440712 (E_RNA) where: Base-Base interactions energy: -423.490 where: short stacking energy: -199.544 Base-Backbone interact. energy: -0.393 local terms energy: -240.557833 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -57.697 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -50.509 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: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -587.095261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.095261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.095261 (E_RNA) where: Base-Base interactions energy: -363.086 where: short stacking energy: -175.311 Base-Backbone interact. energy: 2.692 local terms energy: -226.701331 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -43.827 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: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -459.027490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.027490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.027490 (E_RNA) where: Base-Base interactions energy: -253.762 where: short stacking energy: -132.063 Base-Backbone interact. energy: -1.925 local terms energy: -203.340516 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -15.440 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: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -304.559592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.559592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.559592 (E_RNA) where: Base-Base interactions energy: -136.154 where: short stacking energy: -91.671 Base-Backbone interact. energy: 1.678 local terms energy: -170.083314 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -271.213442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.213442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.213442 (E_RNA) where: Base-Base interactions energy: -102.449 where: short stacking energy: -94.333 Base-Backbone interact. energy: 1.207 local terms energy: -169.970827 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -3.144 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: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -236.750175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.750175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.750175 (E_RNA) where: Base-Base interactions energy: -77.680 where: short stacking energy: -52.608 Base-Backbone interact. energy: 6.356 local terms energy: -165.425995 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: 4.770 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: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -937.446525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.446525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.446525 (E_RNA) where: Base-Base interactions energy: -621.787 where: short stacking energy: -265.053 Base-Backbone interact. energy: -1.461 local terms energy: -314.198395 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -58.254 flat angles C4'-P-C4' energy: -70.252 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -82.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -906.111074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.111074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.111074 (E_RNA) where: Base-Base interactions energy: -628.347 where: short stacking energy: -256.006 Base-Backbone interact. energy: 0.041 local terms energy: -277.804859 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -56.290 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -60.951 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: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -829.996601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.996601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.996601 (E_RNA) where: Base-Base interactions energy: -539.611 where: short stacking energy: -233.213 Base-Backbone interact. energy: -1.170 local terms energy: -289.215619 where: bonds (distance) C4'-P energy: -49.160 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -67.919 flat angles P-C4'-P energy: -47.739 tors. eta vs tors. theta energy: -65.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -743.144186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.144186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.144186 (E_RNA) where: Base-Base interactions energy: -484.822 where: short stacking energy: -221.682 Base-Backbone interact. energy: -0.996 local terms energy: -257.325866 where: bonds (distance) C4'-P energy: -53.026 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -60.741 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -68.372 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: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -695.861042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.861042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.861042 (E_RNA) where: Base-Base interactions energy: -445.331 where: short stacking energy: -193.239 Base-Backbone interact. energy: 2.940 local terms energy: -253.470512 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -573.062078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.062078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.062078 (E_RNA) where: Base-Base interactions energy: -352.983 where: short stacking energy: -189.800 Base-Backbone interact. energy: 0.462 local terms energy: -220.540359 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -49.959 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -449.532555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.532555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.532555 (E_RNA) where: Base-Base interactions energy: -247.596 where: short stacking energy: -129.577 Base-Backbone interact. energy: -2.238 local terms energy: -199.699161 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -322.139556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.139556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.139556 (E_RNA) where: Base-Base interactions energy: -118.170 where: short stacking energy: -69.063 Base-Backbone interact. energy: 1.148 local terms energy: -205.117381 where: bonds (distance) C4'-P energy: -62.195 bonds (distance) P-C4' energy: -59.154 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -2.954 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -261.349759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.349759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.349759 (E_RNA) where: Base-Base interactions energy: -85.519 where: short stacking energy: -63.291 Base-Backbone interact. energy: 0.463 local terms energy: -176.294235 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: 4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -243.504404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.504404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.504404 (E_RNA) where: Base-Base interactions energy: -93.134 where: short stacking energy: -77.140 Base-Backbone interact. energy: -0.468 local terms energy: -149.902505 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: 5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -947.206002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.206002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.206002 (E_RNA) where: Base-Base interactions energy: -641.184 where: short stacking energy: -282.397 Base-Backbone interact. energy: 0.521 local terms energy: -306.542348 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -89.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -902.222978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.222978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.222978 (E_RNA) where: Base-Base interactions energy: -611.353 where: short stacking energy: -257.989 Base-Backbone interact. energy: -1.240 local terms energy: -289.629863 where: bonds (distance) C4'-P energy: -59.986 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -63.856 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -69.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -840.922603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.922603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.922603 (E_RNA) where: Base-Base interactions energy: -551.436 where: short stacking energy: -227.807 Base-Backbone interact. energy: -3.461 local terms energy: -286.025324 where: bonds (distance) C4'-P energy: -56.622 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -63.288 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: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -723.913655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.913655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.913655 (E_RNA) where: Base-Base interactions energy: -462.641 where: short stacking energy: -192.757 Base-Backbone interact. energy: -0.783 local terms energy: -260.489465 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -62.035 flat angles C4'-P-C4' energy: -64.659 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -709.821574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.821574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.821574 (E_RNA) where: Base-Base interactions energy: -456.046 where: short stacking energy: -224.813 Base-Backbone interact. energy: 0.926 local terms energy: -254.701756 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -58.905 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -60.812 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: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -564.215959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.215959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.215959 (E_RNA) where: Base-Base interactions energy: -344.421 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.546 local terms energy: -219.248717 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -513.959515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.959515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.959515 (E_RNA) where: Base-Base interactions energy: -304.119 where: short stacking energy: -151.070 Base-Backbone interact. energy: -0.949 local terms energy: -208.892237 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -299.260288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.260288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.260288 (E_RNA) where: Base-Base interactions energy: -124.370 where: short stacking energy: -83.516 Base-Backbone interact. energy: 0.069 local terms energy: -174.959661 where: bonds (distance) C4'-P energy: -59.036 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: 10.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -319.508946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.508946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.508946 (E_RNA) where: Base-Base interactions energy: -142.820 where: short stacking energy: -93.340 Base-Backbone interact. energy: 0.289 local terms energy: -176.978209 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -9.199 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: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -236.249307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.249307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.249307 (E_RNA) where: Base-Base interactions energy: -97.101 where: short stacking energy: -78.466 Base-Backbone interact. energy: 7.730 local terms energy: -146.878412 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: 8.826 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: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -953.715154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.715154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.715154 (E_RNA) where: Base-Base interactions energy: -644.901 where: short stacking energy: -278.249 Base-Backbone interact. energy: -2.665 local terms energy: -306.148900 where: bonds (distance) C4'-P energy: -59.241 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -66.369 flat angles P-C4'-P energy: -45.252 tors. eta vs tors. theta energy: -82.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -899.142152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.142152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.142152 (E_RNA) where: Base-Base interactions energy: -615.931 where: short stacking energy: -244.867 Base-Backbone interact. energy: 1.226 local terms energy: -284.436965 where: bonds (distance) C4'-P energy: -60.759 bonds (distance) P-C4' energy: -58.083 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -68.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -861.350350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.350350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.350350 (E_RNA) where: Base-Base interactions energy: -584.564 where: short stacking energy: -245.460 Base-Backbone interact. energy: -3.480 local terms energy: -273.307138 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -68.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -718.096314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.096314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.096314 (E_RNA) where: Base-Base interactions energy: -476.523 where: short stacking energy: -198.951 Base-Backbone interact. energy: -0.522 local terms energy: -241.050520 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -718.707096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.707096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.707096 (E_RNA) where: Base-Base interactions energy: -465.982 where: short stacking energy: -205.691 Base-Backbone interact. energy: -1.315 local terms energy: -251.409716 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -565.308559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.308559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.308559 (E_RNA) where: Base-Base interactions energy: -344.663 where: short stacking energy: -167.177 Base-Backbone interact. energy: 0.443 local terms energy: -221.089103 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -505.952615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.952615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.952615 (E_RNA) where: Base-Base interactions energy: -284.270 where: short stacking energy: -132.213 Base-Backbone interact. energy: -1.439 local terms energy: -220.243991 where: bonds (distance) C4'-P energy: -66.843 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -15.192 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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -286.431202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.431202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.431202 (E_RNA) where: Base-Base interactions energy: -121.539 where: short stacking energy: -73.314 Base-Backbone interact. energy: -1.998 local terms energy: -162.895095 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: 8.675 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: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -324.877868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.877868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.877868 (E_RNA) where: Base-Base interactions energy: -134.921 where: short stacking energy: -94.411 Base-Backbone interact. energy: -1.758 local terms energy: -188.199143 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -15.438 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: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -276.843347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.843347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.843347 (E_RNA) where: Base-Base interactions energy: -94.634 where: short stacking energy: -78.061 Base-Backbone interact. energy: 0.273 local terms energy: -182.482281 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -3.023 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: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -937.870428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.870428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.870428 (E_RNA) where: Base-Base interactions energy: -637.119 where: short stacking energy: -280.391 Base-Backbone interact. energy: -0.856 local terms energy: -299.895446 where: bonds (distance) C4'-P energy: -59.239 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -62.281 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -80.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -888.959100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.959100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.959100 (E_RNA) where: Base-Base interactions energy: -605.673 where: short stacking energy: -246.698 Base-Backbone interact. energy: -1.289 local terms energy: -281.997782 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -59.020 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -42.624 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: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -892.902920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.902920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.902920 (E_RNA) where: Base-Base interactions energy: -615.702 where: short stacking energy: -237.060 Base-Backbone interact. energy: 0.089 local terms energy: -277.289913 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -68.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -713.618330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.618330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.618330 (E_RNA) where: Base-Base interactions energy: -455.255 where: short stacking energy: -215.559 Base-Backbone interact. energy: 0.049 local terms energy: -258.412822 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -61.185 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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -689.717287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.717287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.717287 (E_RNA) where: Base-Base interactions energy: -448.014 where: short stacking energy: -180.554 Base-Backbone interact. energy: -1.135 local terms energy: -240.568174 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -62.110 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -515.398576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.398576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.398576 (E_RNA) where: Base-Base interactions energy: -279.593 where: short stacking energy: -140.409 Base-Backbone interact. energy: -1.034 local terms energy: -234.771068 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -59.094 flat angles C4'-P-C4' energy: -60.832 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -584.209539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.209539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.209539 (E_RNA) where: Base-Base interactions energy: -367.737 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.477 local terms energy: -215.996106 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -323.378001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.378001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.378001 (E_RNA) where: Base-Base interactions energy: -164.076 where: short stacking energy: -92.978 Base-Backbone interact. energy: -0.400 local terms energy: -158.901407 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: 9.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -251.342734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.342734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.342734 (E_RNA) where: Base-Base interactions energy: -83.132 where: short stacking energy: -70.940 Base-Backbone interact. energy: 0.412 local terms energy: -168.622603 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -55.708 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: 6.972 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: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -260.961794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.961794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.961794 (E_RNA) where: Base-Base interactions energy: -79.064 where: short stacking energy: -62.488 Base-Backbone interact. energy: 1.422 local terms energy: -183.319479 where: bonds (distance) C4'-P energy: -55.816 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -0.744 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: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -960.297603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.297603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.297603 (E_RNA) where: Base-Base interactions energy: -648.477 where: short stacking energy: -289.417 Base-Backbone interact. energy: -1.106 local terms energy: -310.714648 where: bonds (distance) C4'-P energy: -55.003 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -53.251 tors. eta vs tors. theta energy: -85.948 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: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -879.795706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.795706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.795706 (E_RNA) where: Base-Base interactions energy: -604.576 where: short stacking energy: -272.844 Base-Backbone interact. energy: -2.960 local terms energy: -272.260593 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -44.849 tors. eta vs tors. theta energy: -71.993 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: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -849.127617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.127617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.127617 (E_RNA) where: Base-Base interactions energy: -581.132 where: short stacking energy: -232.527 Base-Backbone interact. energy: 0.354 local terms energy: -268.349425 where: bonds (distance) C4'-P energy: -57.223 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -711.599918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.599918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.599918 (E_RNA) where: Base-Base interactions energy: -444.942 where: short stacking energy: -233.280 Base-Backbone interact. energy: -0.646 local terms energy: -266.011702 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -61.278 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -679.327941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.327941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.327941 (E_RNA) where: Base-Base interactions energy: -413.193 where: short stacking energy: -173.351 Base-Backbone interact. energy: 0.621 local terms energy: -266.756263 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -68.016 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -521.374654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.374654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.374654 (E_RNA) where: Base-Base interactions energy: -296.705 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.549 local terms energy: -224.121022 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -31.110 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: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -572.770945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.770945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.770945 (E_RNA) where: Base-Base interactions energy: -350.151 where: short stacking energy: -172.911 Base-Backbone interact. energy: -1.805 local terms energy: -220.814845 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -40.606 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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -311.099182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.099182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.099182 (E_RNA) where: Base-Base interactions energy: -129.009 where: short stacking energy: -99.350 Base-Backbone interact. energy: -0.388 local terms energy: -181.701819 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -18.762 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: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -255.635392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.635392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.635392 (E_RNA) where: Base-Base interactions energy: -109.471 where: short stacking energy: -79.066 Base-Backbone interact. energy: -1.119 local terms energy: -145.044714 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: 9.920 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: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -276.213465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.213465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.213465 (E_RNA) where: Base-Base interactions energy: -99.264 where: short stacking energy: -88.364 Base-Backbone interact. energy: 0.015 local terms energy: -176.964980 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -54.481 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -2.586 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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -987.088530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.088530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.088530 (E_RNA) where: Base-Base interactions energy: -664.210 where: short stacking energy: -299.475 Base-Backbone interact. energy: -2.328 local terms energy: -320.551409 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -63.979 flat angles C4'-P-C4' energy: -69.424 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -89.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -890.539221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.539221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.539221 (E_RNA) where: Base-Base interactions energy: -619.092 where: short stacking energy: -253.223 Base-Backbone interact. energy: -2.875 local terms energy: -268.571463 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -62.377 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: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -881.929830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.929830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.929830 (E_RNA) where: Base-Base interactions energy: -593.980 where: short stacking energy: -251.953 Base-Backbone interact. energy: -1.863 local terms energy: -286.086331 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -76.554 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: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -677.690114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.690114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.690114 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -223.276 Base-Backbone interact. energy: 1.924 local terms energy: -244.575096 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -61.243 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -55.220 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: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -663.570399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.570399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.570399 (E_RNA) where: Base-Base interactions energy: -416.078 where: short stacking energy: -182.823 Base-Backbone interact. energy: -0.679 local terms energy: -246.813577 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -582.433811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.433811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433811 (E_RNA) where: Base-Base interactions energy: -357.110 where: short stacking energy: -151.822 Base-Backbone interact. energy: -1.980 local terms energy: -223.343162 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -489.276211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.276211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.276211 (E_RNA) where: Base-Base interactions energy: -283.067 where: short stacking energy: -140.877 Base-Backbone interact. energy: 1.391 local terms energy: -207.599637 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -23.123 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: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -295.045486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.045486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.045486 (E_RNA) where: Base-Base interactions energy: -109.392 where: short stacking energy: -79.909 Base-Backbone interact. energy: -1.276 local terms energy: -184.377658 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -34.517 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: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -238.444014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.444014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.444014 (E_RNA) where: Base-Base interactions energy: -93.352 where: short stacking energy: -82.557 Base-Backbone interact. energy: 0.653 local terms energy: -145.744887 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: 8.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -257.023063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.023063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.023063 (E_RNA) where: Base-Base interactions energy: -110.561 where: short stacking energy: -83.126 Base-Backbone interact. energy: -1.373 local terms energy: -145.088851 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: 2.793 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: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -940.360328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.360328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.360328 (E_RNA) where: Base-Base interactions energy: -633.493 where: short stacking energy: -289.787 Base-Backbone interact. energy: 0.440 local terms energy: -307.307509 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -85.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -913.735082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.735082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.735082 (E_RNA) where: Base-Base interactions energy: -637.264 where: short stacking energy: -255.822 Base-Backbone interact. energy: -3.459 local terms energy: -273.012038 where: bonds (distance) C4'-P energy: -58.843 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -64.010 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: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -903.794015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.794015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.794015 (E_RNA) where: Base-Base interactions energy: -630.744 where: short stacking energy: -270.215 Base-Backbone interact. energy: 1.679 local terms energy: -274.728434 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -68.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -692.255654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.255654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.255654 (E_RNA) where: Base-Base interactions energy: -431.927 where: short stacking energy: -207.646 Base-Backbone interact. energy: -1.322 local terms energy: -259.006965 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -679.464989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.464989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.464989 (E_RNA) where: Base-Base interactions energy: -461.330 where: short stacking energy: -196.704 Base-Backbone interact. energy: 0.384 local terms energy: -218.518761 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -577.209401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.209401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.209401 (E_RNA) where: Base-Base interactions energy: -350.315 where: short stacking energy: -176.038 Base-Backbone interact. energy: 1.683 local terms energy: -228.577173 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -474.627064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.627064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.627064 (E_RNA) where: Base-Base interactions energy: -270.592 where: short stacking energy: -134.093 Base-Backbone interact. energy: -0.021 local terms energy: -204.014752 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -25.769 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: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -319.327695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.327695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.327695 (E_RNA) where: Base-Base interactions energy: -136.538 where: short stacking energy: -94.274 Base-Backbone interact. energy: -1.805 local terms energy: -180.984894 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -5.675 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: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -247.691975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.691975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.691975 (E_RNA) where: Base-Base interactions energy: -75.892 where: short stacking energy: -71.928 Base-Backbone interact. energy: 2.125 local terms energy: -173.924979 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -29.233 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: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -244.123633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.123633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.123633 (E_RNA) where: Base-Base interactions energy: -93.152 where: short stacking energy: -84.422 Base-Backbone interact. energy: -0.817 local terms energy: -150.155115 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -8.097 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: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -940.045609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.045609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.045609 (E_RNA) where: Base-Base interactions energy: -637.289 where: short stacking energy: -281.273 Base-Backbone interact. energy: -3.462 local terms energy: -299.293773 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -66.864 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -86.939 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: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -883.669025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.669025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.669025 (E_RNA) where: Base-Base interactions energy: -595.705 where: short stacking energy: -255.522 Base-Backbone interact. energy: -1.339 local terms energy: -286.624262 where: bonds (distance) C4'-P energy: -52.808 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -78.418 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: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -884.057574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.057574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.057574 (E_RNA) where: Base-Base interactions energy: -610.044 where: short stacking energy: -265.261 Base-Backbone interact. energy: 0.114 local terms energy: -274.127409 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -713.339255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.339255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.339255 (E_RNA) where: Base-Base interactions energy: -424.742 where: short stacking energy: -226.275 Base-Backbone interact. energy: -0.687 local terms energy: -287.910272 where: bonds (distance) C4'-P energy: -62.088 bonds (distance) P-C4' energy: -59.854 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -72.509 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: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -697.388192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.388192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.388192 (E_RNA) where: Base-Base interactions energy: -442.237 where: short stacking energy: -215.258 Base-Backbone interact. energy: -0.331 local terms energy: -254.819626 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -66.420 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -54.633 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: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -590.370780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.370780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.370780 (E_RNA) where: Base-Base interactions energy: -347.658 where: short stacking energy: -168.432 Base-Backbone interact. energy: -1.383 local terms energy: -241.328935 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -475.335414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.335414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.335414 (E_RNA) where: Base-Base interactions energy: -263.206 where: short stacking energy: -135.524 Base-Backbone interact. energy: 4.085 local terms energy: -216.214418 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -348.613462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.613462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.613462 (E_RNA) where: Base-Base interactions energy: -151.411 where: short stacking energy: -99.401 Base-Backbone interact. energy: -1.770 local terms energy: -195.433000 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -274.442150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.442150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.442150 (E_RNA) where: Base-Base interactions energy: -90.322 where: short stacking energy: -73.404 Base-Backbone interact. energy: -0.919 local terms energy: -183.200282 where: bonds (distance) C4'-P energy: -59.172 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -6.874 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: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -258.043734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.043734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.043734 (E_RNA) where: Base-Base interactions energy: -97.508 where: short stacking energy: -89.939 Base-Backbone interact. energy: 1.222 local terms energy: -161.757646 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -8.652 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: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -940.030583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.030583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.030583 (E_RNA) where: Base-Base interactions energy: -631.441 where: short stacking energy: -273.990 Base-Backbone interact. energy: -1.113 local terms energy: -307.476742 where: bonds (distance) C4'-P energy: -62.622 bonds (distance) P-C4' energy: -58.874 flat angles C4'-P-C4' energy: -60.492 flat angles P-C4'-P energy: -45.066 tors. eta vs tors. theta energy: -80.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -902.179724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.179724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.179724 (E_RNA) where: Base-Base interactions energy: -628.656 where: short stacking energy: -259.094 Base-Backbone interact. energy: -0.656 local terms energy: -272.867861 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -61.137 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -71.628 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -863.457535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.457535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.457535 (E_RNA) where: Base-Base interactions energy: -602.216 where: short stacking energy: -231.939 Base-Backbone interact. energy: -1.422 local terms energy: -259.818896 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -47.118 tors. eta vs tors. theta energy: -63.826 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: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -709.265418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.265418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.265418 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -214.219 Base-Backbone interact. energy: -1.668 local terms energy: -277.970560 where: bonds (distance) C4'-P energy: -62.812 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -46.669 tors. eta vs tors. theta energy: -55.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -684.245200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.245200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.245200 (E_RNA) where: Base-Base interactions energy: -442.711 where: short stacking energy: -192.052 Base-Backbone interact. energy: -1.868 local terms energy: -239.666469 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -42.991 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: 78 Temperature: 1.150000 Total energy: -550.988617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.988617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.988617 (E_RNA) where: Base-Base interactions energy: -330.297 where: short stacking energy: -172.220 Base-Backbone interact. energy: -0.718 local terms energy: -219.974149 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -33.406 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: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -483.865865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.865865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.865865 (E_RNA) where: Base-Base interactions energy: -277.039 where: short stacking energy: -137.135 Base-Backbone interact. energy: -0.397 local terms energy: -206.430738 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -30.723 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: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -353.654570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.654570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.654570 (E_RNA) where: Base-Base interactions energy: -176.730 where: short stacking energy: -80.818 Base-Backbone interact. energy: 4.004 local terms energy: -180.928798 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -62.704 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: 5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -256.087646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.087646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.087646 (E_RNA) where: Base-Base interactions energy: -90.202 where: short stacking energy: -70.793 Base-Backbone interact. energy: 2.827 local terms energy: -168.712318 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: 6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -241.935833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.935833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.935833 (E_RNA) where: Base-Base interactions energy: -79.800 where: short stacking energy: -72.035 Base-Backbone interact. energy: -0.984 local terms energy: -161.151357 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: 9.637 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: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -946.472130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.472130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.472130 (E_RNA) where: Base-Base interactions energy: -637.642 where: short stacking energy: -269.750 Base-Backbone interact. energy: -0.631 local terms energy: -308.199459 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -64.299 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -81.027 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: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -887.130361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.130361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.130361 (E_RNA) where: Base-Base interactions energy: -618.962 where: short stacking energy: -247.200 Base-Backbone interact. energy: -2.852 local terms energy: -265.316309 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -61.356 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -69.119 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: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -903.263961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.263961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.263961 (E_RNA) where: Base-Base interactions energy: -611.656 where: short stacking energy: -255.697 Base-Backbone interact. energy: -1.999 local terms energy: -289.608764 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -42.774 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: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -673.677094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.677094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.677094 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -189.768 Base-Backbone interact. energy: -1.538 local terms energy: -263.177997 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -68.860 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -48.050 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: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -684.562900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.562900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.562900 (E_RNA) where: Base-Base interactions energy: -428.349 where: short stacking energy: -199.282 Base-Backbone interact. energy: 1.594 local terms energy: -257.808082 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -64.101 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -47.816 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: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -475.557036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.557036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.557036 (E_RNA) where: Base-Base interactions energy: -260.460 where: short stacking energy: -136.080 Base-Backbone interact. energy: 0.364 local terms energy: -215.461067 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -67.043 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -18.946 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: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -520.518523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.518523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.518523 (E_RNA) where: Base-Base interactions energy: -293.958 where: short stacking energy: -144.488 Base-Backbone interact. energy: -1.612 local terms energy: -224.948689 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -57.811 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -33.828 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -312.959597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.959597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.959597 (E_RNA) where: Base-Base interactions energy: -132.474 where: short stacking energy: -100.069 Base-Backbone interact. energy: 2.388 local terms energy: -182.873870 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: 0.743 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: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -256.613896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.613896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.613896 (E_RNA) where: Base-Base interactions energy: -85.056 where: short stacking energy: -74.787 Base-Backbone interact. energy: 0.668 local terms energy: -172.225415 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -0.796 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: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -264.506764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.506764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.506764 (E_RNA) where: Base-Base interactions energy: -107.893 where: short stacking energy: -74.846 Base-Backbone interact. energy: -0.646 local terms energy: -155.967632 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -59.122 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: 10.968 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: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -952.682644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.682644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.682644 (E_RNA) where: Base-Base interactions energy: -632.638 where: short stacking energy: -276.292 Base-Backbone interact. energy: -1.602 local terms energy: -318.442721 where: bonds (distance) C4'-P energy: -63.781 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -66.019 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -90.351 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: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -899.453908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.453908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.453908 (E_RNA) where: Base-Base interactions energy: -619.506 where: short stacking energy: -242.942 Base-Backbone interact. energy: -3.357 local terms energy: -276.591306 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -64.882 flat angles C4'-P-C4' energy: -60.310 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -60.461 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: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -892.075133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.075133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.075133 (E_RNA) where: Base-Base interactions energy: -596.028 where: short stacking energy: -256.058 Base-Backbone interact. energy: 1.994 local terms energy: -298.041522 where: bonds (distance) C4'-P energy: -59.081 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -64.758 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -84.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -638.467931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.467931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.467931 (E_RNA) where: Base-Base interactions energy: -386.487 where: short stacking energy: -206.738 Base-Backbone interact. energy: -1.794 local terms energy: -250.186987 where: bonds (distance) C4'-P energy: -55.992 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -41.103 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: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -664.129001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.129001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.129001 (E_RNA) where: Base-Base interactions energy: -419.433 where: short stacking energy: -190.562 Base-Backbone interact. energy: -1.269 local terms energy: -243.427527 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -58.862 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -460.283699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.283699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.283699 (E_RNA) where: Base-Base interactions energy: -274.792 where: short stacking energy: -148.233 Base-Backbone interact. energy: -1.592 local terms energy: -183.898763 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -18.033 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: 80 Temperature: 1.200000 Total energy: -560.504628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.504628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.504628 (E_RNA) where: Base-Base interactions energy: -344.310 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.690 local terms energy: -215.504989 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -35.504 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: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -379.722814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.722814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.722814 (E_RNA) where: Base-Base interactions energy: -193.801 where: short stacking energy: -104.413 Base-Backbone interact. energy: -0.564 local terms energy: -185.358603 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -11.919 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -291.364951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.364951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.364951 (E_RNA) where: Base-Base interactions energy: -117.442 where: short stacking energy: -65.769 Base-Backbone interact. energy: 1.032 local terms energy: -174.954967 where: bonds (distance) C4'-P energy: -54.166 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: 2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -243.592599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.592599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.592599 (E_RNA) where: Base-Base interactions energy: -77.763 where: short stacking energy: -69.858 Base-Backbone interact. energy: -0.939 local terms energy: -164.890841 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: 1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -944.922639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.922639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.922639 (E_RNA) where: Base-Base interactions energy: -622.610 where: short stacking energy: -275.151 Base-Backbone interact. energy: 0.031 local terms energy: -322.343489 where: bonds (distance) C4'-P energy: -56.963 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -65.166 flat angles P-C4'-P energy: -55.809 tors. eta vs tors. theta energy: -84.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -944.214251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.214251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.214251 (E_RNA) where: Base-Base interactions energy: -650.792 where: short stacking energy: -284.711 Base-Backbone interact. energy: -1.541 local terms energy: -291.881325 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -61.329 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -81.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -897.212374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.212374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.212374 (E_RNA) where: Base-Base interactions energy: -613.340 where: short stacking energy: -255.817 Base-Backbone interact. energy: 0.209 local terms energy: -284.080953 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -66.816 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -40.943 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: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -691.768062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.768062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.768062 (E_RNA) where: Base-Base interactions energy: -455.469 where: short stacking energy: -207.096 Base-Backbone interact. energy: -0.624 local terms energy: -235.675483 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -46.225 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: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -600.850653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.850653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.850653 (E_RNA) where: Base-Base interactions energy: -357.311 where: short stacking energy: -179.532 Base-Backbone interact. energy: -0.281 local terms energy: -243.258935 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -42.522 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: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -611.927538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.927538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.927538 (E_RNA) where: Base-Base interactions energy: -394.020 where: short stacking energy: -199.750 Base-Backbone interact. energy: 0.728 local terms energy: -218.634988 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -433.058868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.058868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.058868 (E_RNA) where: Base-Base interactions energy: -232.748 where: short stacking energy: -133.071 Base-Backbone interact. energy: 0.123 local terms energy: -200.434576 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -23.581 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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -382.041941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.041941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.041941 (E_RNA) where: Base-Base interactions energy: -188.320 where: short stacking energy: -105.239 Base-Backbone interact. energy: 0.632 local terms energy: -194.354163 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: 0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -267.288841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.288841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.288841 (E_RNA) where: Base-Base interactions energy: -92.027 where: short stacking energy: -78.900 Base-Backbone interact. energy: 5.558 local terms energy: -180.819909 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -242.675295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.675295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.675295 (E_RNA) where: Base-Base interactions energy: -86.464 where: short stacking energy: -72.955 Base-Backbone interact. energy: -0.489 local terms energy: -155.721704 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: 0.787 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: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -945.060036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.060036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.060036 (E_RNA) where: Base-Base interactions energy: -646.334 where: short stacking energy: -275.136 Base-Backbone interact. energy: -2.545 local terms energy: -296.180656 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -59.133 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -49.376 tors. eta vs tors. theta energy: -78.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -907.286135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.286135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.286135 (E_RNA) where: Base-Base interactions energy: -615.654 where: short stacking energy: -260.852 Base-Backbone interact. energy: -2.157 local terms energy: -289.474958 where: bonds (distance) C4'-P energy: -55.583 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -82.884 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: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -890.788065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.788065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.788065 (E_RNA) where: Base-Base interactions energy: -618.896 where: short stacking energy: -254.269 Base-Backbone interact. energy: -3.449 local terms energy: -268.443490 where: bonds (distance) C4'-P energy: -57.181 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -75.162 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -716.369804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.369804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.369804 (E_RNA) where: Base-Base interactions energy: -461.929 where: short stacking energy: -210.035 Base-Backbone interact. energy: -1.773 local terms energy: -252.667874 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -63.093 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -603.941766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.941766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.941766 (E_RNA) where: Base-Base interactions energy: -352.928 where: short stacking energy: -175.689 Base-Backbone interact. energy: -1.243 local terms energy: -249.770645 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -64.268 flat angles P-C4'-P energy: -31.584 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: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -614.119261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.119261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.119261 (E_RNA) where: Base-Base interactions energy: -367.057 where: short stacking energy: -182.997 Base-Backbone interact. energy: -0.971 local terms energy: -246.091841 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -50.449 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: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -439.609804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.609804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.609804 (E_RNA) where: Base-Base interactions energy: -239.455 where: short stacking energy: -133.689 Base-Backbone interact. energy: -0.370 local terms energy: -199.784530 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -21.606 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: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -436.658644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.658644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.658644 (E_RNA) where: Base-Base interactions energy: -255.264 where: short stacking energy: -136.618 Base-Backbone interact. energy: -0.744 local terms energy: -180.650205 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -3.275 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: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -311.439894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.439894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.439894 (E_RNA) where: Base-Base interactions energy: -146.546 where: short stacking energy: -84.444 Base-Backbone interact. energy: 0.702 local terms energy: -165.596043 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: 7.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -248.464237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.464237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.464237 (E_RNA) where: Base-Base interactions energy: -89.946 where: short stacking energy: -77.408 Base-Backbone interact. energy: -0.407 local terms energy: -158.110814 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: 3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -948.364042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.364042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.364042 (E_RNA) where: Base-Base interactions energy: -639.878 where: short stacking energy: -261.072 Base-Backbone interact. energy: -2.693 local terms energy: -305.793063 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -62.320 flat angles P-C4'-P energy: -50.171 tors. eta vs tors. theta energy: -87.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -909.947546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.947546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.947546 (E_RNA) where: Base-Base interactions energy: -609.740 where: short stacking energy: -259.792 Base-Backbone interact. energy: -1.797 local terms energy: -298.410635 where: bonds (distance) C4'-P energy: -61.265 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -86.193 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: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -903.280635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.280635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.280635 (E_RNA) where: Base-Base interactions energy: -618.556 where: short stacking energy: -245.494 Base-Backbone interact. energy: -2.313 local terms energy: -282.411055 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -59.282 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -68.624 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -762.695927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.695927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.695927 (E_RNA) where: Base-Base interactions energy: -500.778 where: short stacking energy: -228.904 Base-Backbone interact. energy: -0.748 local terms energy: -261.170605 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -602.988651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.988651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.988651 (E_RNA) where: Base-Base interactions energy: -368.442 where: short stacking energy: -190.795 Base-Backbone interact. energy: 0.763 local terms energy: -235.310458 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -43.477 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: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -636.348759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.348759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.348759 (E_RNA) where: Base-Base interactions energy: -380.040 where: short stacking energy: -185.120 Base-Backbone interact. energy: -0.064 local terms energy: -256.244688 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -60.873 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -58.713 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: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -439.108519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.108519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.108519 (E_RNA) where: Base-Base interactions energy: -226.470 where: short stacking energy: -133.021 Base-Backbone interact. energy: -0.371 local terms energy: -212.267767 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -302.491904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.491904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.491904 (E_RNA) where: Base-Base interactions energy: -138.006 where: short stacking energy: -102.294 Base-Backbone interact. energy: -0.317 local terms energy: -164.168714 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -10.527 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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -404.530555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.530555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.530555 (E_RNA) where: Base-Base interactions energy: -219.009 where: short stacking energy: -105.038 Base-Backbone interact. energy: -1.909 local terms energy: -183.612855 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -252.013789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.013789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.013789 (E_RNA) where: Base-Base interactions energy: -74.144 where: short stacking energy: -54.805 Base-Backbone interact. energy: -1.153 local terms energy: -176.717397 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: 5.771 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: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -949.073373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.073373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.073373 (E_RNA) where: Base-Base interactions energy: -641.327 where: short stacking energy: -273.445 Base-Backbone interact. energy: -1.628 local terms energy: -306.119078 where: bonds (distance) C4'-P energy: -61.663 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -59.949 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -80.819 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: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -925.587547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.587547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.587547 (E_RNA) where: Base-Base interactions energy: -629.465 where: short stacking energy: -269.129 Base-Backbone interact. energy: -1.122 local terms energy: -294.999792 where: bonds (distance) C4'-P energy: -61.452 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -84.241 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: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -894.827393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.827393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.827393 (E_RNA) where: Base-Base interactions energy: -600.735 where: short stacking energy: -255.956 Base-Backbone interact. energy: -0.631 local terms energy: -293.461966 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -58.779 flat angles C4'-P-C4' energy: -69.238 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -66.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -782.510451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.510451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.510451 (E_RNA) where: Base-Base interactions energy: -502.762 where: short stacking energy: -225.583 Base-Backbone interact. energy: -1.553 local terms energy: -278.194675 where: bonds (distance) C4'-P energy: -62.443 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -61.095 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -60.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -610.385618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.385618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.385618 (E_RNA) where: Base-Base interactions energy: -369.441 where: short stacking energy: -201.007 Base-Backbone interact. energy: 0.467 local terms energy: -241.411463 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -61.365 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -593.001451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.001451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001451 (E_RNA) where: Base-Base interactions energy: -350.024 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.147 local terms energy: -242.830405 where: bonds (distance) C4'-P energy: -57.831 bonds (distance) P-C4' energy: -64.403 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -437.305198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.305198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.305198 (E_RNA) where: Base-Base interactions energy: -245.141 where: short stacking energy: -135.202 Base-Backbone interact. energy: -2.792 local terms energy: -189.372437 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -350.691463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.691463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.691463 (E_RNA) where: Base-Base interactions energy: -157.106 where: short stacking energy: -124.225 Base-Backbone interact. energy: -1.456 local terms energy: -192.129666 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -16.400 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: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -349.479989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.479989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.479989 (E_RNA) where: Base-Base interactions energy: -178.424 where: short stacking energy: -81.791 Base-Backbone interact. energy: 3.626 local terms energy: -174.681965 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -239.587143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.587143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.587143 (E_RNA) where: Base-Base interactions energy: -75.113 where: short stacking energy: -69.401 Base-Backbone interact. energy: -0.483 local terms energy: -163.991953 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -1.328 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: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -961.416832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.416832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.416832 (E_RNA) where: Base-Base interactions energy: -657.640 where: short stacking energy: -286.846 Base-Backbone interact. energy: -0.060 local terms energy: -303.716956 where: bonds (distance) C4'-P energy: -50.848 bonds (distance) P-C4' energy: -59.391 flat angles C4'-P-C4' energy: -63.757 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -82.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -886.395740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.395740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.395740 (E_RNA) where: Base-Base interactions energy: -605.408 where: short stacking energy: -264.466 Base-Backbone interact. energy: -1.274 local terms energy: -279.714352 where: bonds (distance) C4'-P energy: -53.332 bonds (distance) P-C4' energy: -58.809 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -78.822 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: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -882.990373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.990373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.990373 (E_RNA) where: Base-Base interactions energy: -603.100 where: short stacking energy: -257.816 Base-Backbone interact. energy: -1.940 local terms energy: -277.950341 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -61.923 flat angles C4'-P-C4' energy: -57.810 flat angles P-C4'-P energy: -38.349 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -775.732168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.732168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.732168 (E_RNA) where: Base-Base interactions energy: -514.352 where: short stacking energy: -218.912 Base-Backbone interact. energy: -0.915 local terms energy: -260.464414 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -63.717 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -60.631 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: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -570.579802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.579802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.579802 (E_RNA) where: Base-Base interactions energy: -325.417 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.538 local terms energy: -244.624911 where: bonds (distance) C4'-P energy: -58.519 bonds (distance) P-C4' energy: -61.764 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -37.411 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: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -573.094667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.094667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.094667 (E_RNA) where: Base-Base interactions energy: -349.016 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.779 local terms energy: -223.300034 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -42.939 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: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -458.436735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.436735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.436735 (E_RNA) where: Base-Base interactions energy: -247.442 where: short stacking energy: -141.601 Base-Backbone interact. energy: 0.087 local terms energy: -211.081844 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -28.451 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: 85 Temperature: 1.250000 Total energy: -333.711679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.711679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.711679 (E_RNA) where: Base-Base interactions energy: -138.550 where: short stacking energy: -111.975 Base-Backbone interact. energy: 3.140 local terms energy: -198.301962 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -14.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -274.498698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.498698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.498698 (E_RNA) where: Base-Base interactions energy: -100.782 where: short stacking energy: -81.642 Base-Backbone interact. energy: -2.461 local terms energy: -171.255788 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -30.480 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: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -272.070492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.070492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.070492 (E_RNA) where: Base-Base interactions energy: -90.755 where: short stacking energy: -77.043 Base-Backbone interact. energy: 0.281 local terms energy: -181.596136 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -1.055 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: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -944.199996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.199996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.199996 (E_RNA) where: Base-Base interactions energy: -651.833 where: short stacking energy: -265.754 Base-Backbone interact. energy: -0.847 local terms energy: -291.519787 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -65.534 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -77.265 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: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -911.491032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.491032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.491032 (E_RNA) where: Base-Base interactions energy: -607.868 where: short stacking energy: -275.233 Base-Backbone interact. energy: -1.600 local terms energy: -302.023476 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -67.628 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -86.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -868.753664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.753664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.753664 (E_RNA) where: Base-Base interactions energy: -592.737 where: short stacking energy: -228.278 Base-Backbone interact. energy: -2.452 local terms energy: -273.564222 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -46.967 tors. eta vs tors. theta energy: -64.042 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -768.829329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.829329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.829329 (E_RNA) where: Base-Base interactions energy: -503.759 where: short stacking energy: -204.042 Base-Backbone interact. energy: -0.520 local terms energy: -264.550776 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -61.597 flat angles P-C4'-P energy: -38.701 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: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -605.849314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.849314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.849314 (E_RNA) where: Base-Base interactions energy: -363.507 where: short stacking energy: -185.396 Base-Backbone interact. energy: -0.839 local terms energy: -241.502670 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -60.184 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -599.371787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.371787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.371787 (E_RNA) where: Base-Base interactions energy: -375.069 where: short stacking energy: -185.547 Base-Backbone interact. energy: -2.566 local terms energy: -221.737596 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -32.466 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: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -511.829083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.829083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.829083 (E_RNA) where: Base-Base interactions energy: -307.762 where: short stacking energy: -151.781 Base-Backbone interact. energy: -1.379 local terms energy: -202.688899 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -335.181737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.181737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.181737 (E_RNA) where: Base-Base interactions energy: -181.960 where: short stacking energy: -107.912 Base-Backbone interact. energy: 6.494 local terms energy: -159.715750 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -14.744 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: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -273.022469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.022469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.022469 (E_RNA) where: Base-Base interactions energy: -113.796 where: short stacking energy: -71.984 Base-Backbone interact. energy: -2.053 local terms energy: -157.173405 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: 7.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -236.934076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.934076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.934076 (E_RNA) where: Base-Base interactions energy: -74.519 where: short stacking energy: -63.882 Base-Backbone interact. energy: -2.053 local terms energy: -160.361868 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: 4.607 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: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -930.335415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.335415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.335415 (E_RNA) where: Base-Base interactions energy: -646.439 where: short stacking energy: -278.472 Base-Backbone interact. energy: -2.579 local terms energy: -281.317562 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -78.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -903.326473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.326473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.326473 (E_RNA) where: Base-Base interactions energy: -623.621 where: short stacking energy: -270.205 Base-Backbone interact. energy: 1.073 local terms energy: -280.778434 where: bonds (distance) C4'-P energy: -62.414 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -896.561298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.561298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.561298 (E_RNA) where: Base-Base interactions energy: -591.063 where: short stacking energy: -278.720 Base-Backbone interact. energy: -1.411 local terms energy: -304.086580 where: bonds (distance) C4'-P energy: -61.859 bonds (distance) P-C4' energy: -60.713 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -83.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -786.806459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.806459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.806459 (E_RNA) where: Base-Base interactions energy: -511.370 where: short stacking energy: -221.312 Base-Backbone interact. energy: 0.784 local terms energy: -276.220191 where: bonds (distance) C4'-P energy: -60.032 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -616.742502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.742502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.742502 (E_RNA) where: Base-Base interactions energy: -368.336 where: short stacking energy: -184.273 Base-Backbone interact. energy: -0.189 local terms energy: -248.217753 where: bonds (distance) C4'-P energy: -57.651 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -51.721 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: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -551.300371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.300371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.300371 (E_RNA) where: Base-Base interactions energy: -328.388 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.139 local terms energy: -222.773019 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -522.681011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.681011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.681011 (E_RNA) where: Base-Base interactions energy: -324.063 where: short stacking energy: -155.933 Base-Backbone interact. energy: 0.560 local terms energy: -199.178429 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -21.549 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: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -317.476993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.476993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.476993 (E_RNA) where: Base-Base interactions energy: -115.729 where: short stacking energy: -75.954 Base-Backbone interact. energy: -0.572 local terms energy: -201.176167 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -9.326 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: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -252.604996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.604996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.604996 (E_RNA) where: Base-Base interactions energy: -91.516 where: short stacking energy: -63.566 Base-Backbone interact. energy: -1.827 local terms energy: -159.262454 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: 12.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -240.340242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.340242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.340242 (E_RNA) where: Base-Base interactions energy: -79.492 where: short stacking energy: -59.668 Base-Backbone interact. energy: 1.410 local terms energy: -162.258988 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: 7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -934.418490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.418490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.418490 (E_RNA) where: Base-Base interactions energy: -647.706 where: short stacking energy: -273.337 Base-Backbone interact. energy: 0.180 local terms energy: -286.892452 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -57.241 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -42.864 tors. eta vs tors. theta energy: -71.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -923.265862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.265862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.265862 (E_RNA) where: Base-Base interactions energy: -632.899 where: short stacking energy: -284.038 Base-Backbone interact. energy: -2.149 local terms energy: -288.217657 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -47.277 tors. eta vs tors. theta energy: -79.024 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: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -919.872833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.872833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.872833 (E_RNA) where: Base-Base interactions energy: -616.990 where: short stacking energy: -276.986 Base-Backbone interact. energy: -0.166 local terms energy: -302.717045 where: bonds (distance) C4'-P energy: -61.539 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -65.180 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -78.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -784.071632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.071632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.071632 (E_RNA) where: Base-Base interactions energy: -525.542 where: short stacking energy: -234.777 Base-Backbone interact. energy: -1.206 local terms energy: -257.323321 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -63.779 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: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -600.856786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.856786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.856786 (E_RNA) where: Base-Base interactions energy: -352.761 where: short stacking energy: -180.107 Base-Backbone interact. energy: -2.201 local terms energy: -245.893930 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -63.207 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -40.297 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: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -547.659003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.659003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.659003 (E_RNA) where: Base-Base interactions energy: -327.387 where: short stacking energy: -176.920 Base-Backbone interact. energy: 1.576 local terms energy: -221.848169 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -529.517205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.517205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.517205 (E_RNA) where: Base-Base interactions energy: -317.349 where: short stacking energy: -169.605 Base-Backbone interact. energy: -1.393 local terms energy: -210.775690 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -30.263 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: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -289.249925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.249925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.249925 (E_RNA) where: Base-Base interactions energy: -112.846 where: short stacking energy: -97.073 Base-Backbone interact. energy: 0.204 local terms energy: -176.607981 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -6.641 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: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -271.269595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.269595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.269595 (E_RNA) where: Base-Base interactions energy: -99.504 where: short stacking energy: -73.887 Base-Backbone interact. energy: -2.099 local terms energy: -169.666494 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: 2.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -248.794874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.794874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.794874 (E_RNA) where: Base-Base interactions energy: -101.268 where: short stacking energy: -78.821 Base-Backbone interact. energy: 0.683 local terms energy: -148.210182 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: 4.214 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: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -923.851504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.851504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.851504 (E_RNA) where: Base-Base interactions energy: -634.975 where: short stacking energy: -264.761 Base-Backbone interact. energy: -2.940 local terms energy: -285.936670 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -61.513 flat angles C4'-P-C4' energy: -62.716 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -67.554 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: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -940.041703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.041703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.041703 (E_RNA) where: Base-Base interactions energy: -631.422 where: short stacking energy: -268.888 Base-Backbone interact. energy: -0.096 local terms energy: -308.522842 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -62.685 flat angles C4'-P-C4' energy: -63.305 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -83.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -893.513001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.513001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.513001 (E_RNA) where: Base-Base interactions energy: -602.191 where: short stacking energy: -267.834 Base-Backbone interact. energy: 0.077 local terms energy: -291.398993 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -60.214 flat angles P-C4'-P energy: -45.841 tors. eta vs tors. theta energy: -80.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -752.514222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.514222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.514222 (E_RNA) where: Base-Base interactions energy: -486.564 where: short stacking energy: -203.265 Base-Backbone interact. energy: -3.394 local terms energy: -262.555562 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -63.370 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -60.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -586.071650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.071650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.071650 (E_RNA) where: Base-Base interactions energy: -352.349 where: short stacking energy: -193.785 Base-Backbone interact. energy: -0.995 local terms energy: -232.727861 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -594.427605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.427605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.427605 (E_RNA) where: Base-Base interactions energy: -368.063 where: short stacking energy: -184.555 Base-Backbone interact. energy: 0.252 local terms energy: -226.616837 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -42.524 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: 89 Temperature: 1.200000 Total energy: -475.972314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.972314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.972314 (E_RNA) where: Base-Base interactions energy: -276.209 where: short stacking energy: -152.637 Base-Backbone interact. energy: 1.098 local terms energy: -200.861166 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -30.103 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: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -321.137380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.137380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.137380 (E_RNA) where: Base-Base interactions energy: -143.693 where: short stacking energy: -105.126 Base-Backbone interact. energy: -1.033 local terms energy: -176.411010 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -243.252574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.252574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.252574 (E_RNA) where: Base-Base interactions energy: -80.071 where: short stacking energy: -69.196 Base-Backbone interact. energy: 2.169 local terms energy: -165.351340 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: 8.467 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: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -257.801626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.801626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.801626 (E_RNA) where: Base-Base interactions energy: -96.142 where: short stacking energy: -75.188 Base-Backbone interact. energy: 0.526 local terms energy: -162.184873 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: 1.419 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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -973.341811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.341811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.341811 (E_RNA) where: Base-Base interactions energy: -655.720 where: short stacking energy: -276.742 Base-Backbone interact. energy: -2.629 local terms energy: -314.992952 where: bonds (distance) C4'-P energy: -56.246 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -69.924 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -85.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -908.351040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.351040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.351040 (E_RNA) where: Base-Base interactions energy: -612.917 where: short stacking energy: -252.041 Base-Backbone interact. energy: -1.286 local terms energy: -294.148172 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -62.218 flat angles C4'-P-C4' energy: -62.685 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -73.258 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: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -902.373144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.373144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.373144 (E_RNA) where: Base-Base interactions energy: -594.442 where: short stacking energy: -272.302 Base-Backbone interact. energy: 0.500 local terms energy: -308.431593 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -65.301 flat angles P-C4'-P energy: -45.208 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -794.135662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.135662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.135662 (E_RNA) where: Base-Base interactions energy: -527.375 where: short stacking energy: -201.359 Base-Backbone interact. energy: -0.902 local terms energy: -265.859234 where: bonds (distance) C4'-P energy: -58.234 bonds (distance) P-C4' energy: -60.624 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -56.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -722.226611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.226611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.226611 (E_RNA) where: Base-Base interactions energy: -473.814 where: short stacking energy: -220.857 Base-Backbone interact. energy: 0.330 local terms energy: -248.742068 where: bonds (distance) C4'-P energy: -55.884 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -63.826 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -602.499550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.499550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.499550 (E_RNA) where: Base-Base interactions energy: -365.799 where: short stacking energy: -161.398 Base-Backbone interact. energy: -1.968 local terms energy: -234.732074 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -61.337 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -36.591 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: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -464.273864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.273864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.273864 (E_RNA) where: Base-Base interactions energy: -283.584 where: short stacking energy: -152.331 Base-Backbone interact. energy: 0.345 local terms energy: -181.034267 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -27.175 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: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -340.368092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.368092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.368092 (E_RNA) where: Base-Base interactions energy: -153.363 where: short stacking energy: -111.620 Base-Backbone interact. energy: -1.941 local terms energy: -185.063361 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -16.273 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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -266.494628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.494628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.494628 (E_RNA) where: Base-Base interactions energy: -96.738 where: short stacking energy: -71.210 Base-Backbone interact. energy: 2.904 local terms energy: -172.660733 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -62.299 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: 1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -259.907556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.907556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.907556 (E_RNA) where: Base-Base interactions energy: -76.588 where: short stacking energy: -69.145 Base-Backbone interact. energy: 2.740 local terms energy: -186.059579 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: 1.825 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: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -946.346250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.346250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.346250 (E_RNA) where: Base-Base interactions energy: -629.600 where: short stacking energy: -281.142 Base-Backbone interact. energy: -1.036 local terms energy: -315.710501 where: bonds (distance) C4'-P energy: -58.774 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -46.458 tors. eta vs tors. theta energy: -84.216 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: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -892.865504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.865504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.865504 (E_RNA) where: Base-Base interactions energy: -611.588 where: short stacking energy: -248.811 Base-Backbone interact. energy: 1.937 local terms energy: -283.214344 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -57.717 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -69.922 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: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -887.878424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.878424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.878424 (E_RNA) where: Base-Base interactions energy: -580.484 where: short stacking energy: -285.613 Base-Backbone interact. energy: -0.829 local terms energy: -306.565031 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -84.589 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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -784.867220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.867220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.867220 (E_RNA) where: Base-Base interactions energy: -531.567 where: short stacking energy: -227.202 Base-Backbone interact. energy: -1.903 local terms energy: -251.397014 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -52.110 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: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -727.696662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.696662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.696662 (E_RNA) where: Base-Base interactions energy: -473.701 where: short stacking energy: -210.429 Base-Backbone interact. energy: -0.294 local terms energy: -253.701681 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -58.814 flat angles C4'-P-C4' energy: -57.920 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -54.601 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: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -600.189230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.189230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.189230 (E_RNA) where: Base-Base interactions energy: -363.101 where: short stacking energy: -178.720 Base-Backbone interact. energy: 0.163 local terms energy: -237.251288 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -35.798 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: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -479.571184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.571184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.571184 (E_RNA) where: Base-Base interactions energy: -265.954 where: short stacking energy: -151.044 Base-Backbone interact. energy: 0.438 local terms energy: -214.055744 where: bonds (distance) C4'-P energy: -56.361 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -327.771541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.771541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.771541 (E_RNA) where: Base-Base interactions energy: -142.957 where: short stacking energy: -95.425 Base-Backbone interact. energy: -1.380 local terms energy: -183.435196 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -308.441845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.441845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.441845 (E_RNA) where: Base-Base interactions energy: -134.550 where: short stacking energy: -81.944 Base-Backbone interact. energy: 1.650 local terms energy: -175.541875 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -57.267 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -237.988438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.988438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.988438 (E_RNA) where: Base-Base interactions energy: -69.246 where: short stacking energy: -64.541 Base-Backbone interact. energy: -0.616 local terms energy: -168.126468 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: 0.488 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: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -972.372787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.372787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.372787 (E_RNA) where: Base-Base interactions energy: -652.325 where: short stacking energy: -290.955 Base-Backbone interact. energy: -2.386 local terms energy: -317.661831 where: bonds (distance) C4'-P energy: -59.386 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -72.001 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -87.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -912.590496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.590496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.590496 (E_RNA) where: Base-Base interactions energy: -636.302 where: short stacking energy: -270.324 Base-Backbone interact. energy: -0.825 local terms energy: -275.463097 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -66.469 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -68.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -896.258600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.258600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.258600 (E_RNA) where: Base-Base interactions energy: -609.703 where: short stacking energy: -265.081 Base-Backbone interact. energy: -2.362 local terms energy: -284.192758 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -81.309 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -782.429564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.429564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.429564 (E_RNA) where: Base-Base interactions energy: -523.867 where: short stacking energy: -224.749 Base-Backbone interact. energy: -1.317 local terms energy: -257.245725 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -718.441906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.441906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.441906 (E_RNA) where: Base-Base interactions energy: -466.306 where: short stacking energy: -208.984 Base-Backbone interact. energy: 0.121 local terms energy: -252.257617 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -60.800 flat angles C4'-P-C4' energy: -61.132 flat angles P-C4'-P energy: -29.643 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: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -604.222444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.222444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.222444 (E_RNA) where: Base-Base interactions energy: -371.379 where: short stacking energy: -181.644 Base-Backbone interact. energy: 0.584 local terms energy: -233.427916 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -59.526 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -46.970 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: 92 Temperature: 1.200000 Total energy: -490.898797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.898797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.898797 (E_RNA) where: Base-Base interactions energy: -303.035 where: short stacking energy: -152.573 Base-Backbone interact. energy: 1.030 local terms energy: -188.893576 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -25.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -328.036214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.036214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.036214 (E_RNA) where: Base-Base interactions energy: -153.727 where: short stacking energy: -110.484 Base-Backbone interact. energy: 0.763 local terms energy: -175.072973 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -11.685 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: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -274.082625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.082625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.082625 (E_RNA) where: Base-Base interactions energy: -94.915 where: short stacking energy: -88.320 Base-Backbone interact. energy: 8.347 local terms energy: -187.514974 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -55.013 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -245.052482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.052482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.052482 (E_RNA) where: Base-Base interactions energy: -63.923 where: short stacking energy: -57.969 Base-Backbone interact. energy: -1.028 local terms energy: -180.101754 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: 8.577 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: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -953.545679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.545679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.545679 (E_RNA) where: Base-Base interactions energy: -650.329 where: short stacking energy: -280.927 Base-Backbone interact. energy: -2.850 local terms energy: -300.367171 where: bonds (distance) C4'-P energy: -58.011 bonds (distance) P-C4' energy: -60.158 flat angles C4'-P-C4' energy: -62.979 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -82.025 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: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -902.971765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.971765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.971765 (E_RNA) where: Base-Base interactions energy: -618.647 where: short stacking energy: -251.089 Base-Backbone interact. energy: -0.197 local terms energy: -284.128376 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -61.244 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -65.320 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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -892.933044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.933044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.933044 (E_RNA) where: Base-Base interactions energy: -586.046 where: short stacking energy: -249.587 Base-Backbone interact. energy: -0.202 local terms energy: -306.684445 where: bonds (distance) C4'-P energy: -60.263 bonds (distance) P-C4' energy: -63.941 flat angles C4'-P-C4' energy: -64.772 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -84.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -775.719325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.719325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.719325 (E_RNA) where: Base-Base interactions energy: -509.628 where: short stacking energy: -213.330 Base-Backbone interact. energy: -1.782 local terms energy: -264.309343 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -57.421 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -722.025736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.025736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.025736 (E_RNA) where: Base-Base interactions energy: -475.042 where: short stacking energy: -199.868 Base-Backbone interact. energy: 0.221 local terms energy: -247.205502 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -62.864 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -542.381009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.381009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.381009 (E_RNA) where: Base-Base interactions energy: -326.042 where: short stacking energy: -176.214 Base-Backbone interact. energy: 0.199 local terms energy: -216.537624 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -34.998 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: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -558.817292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.817292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.817292 (E_RNA) where: Base-Base interactions energy: -351.326 where: short stacking energy: -192.081 Base-Backbone interact. energy: -0.200 local terms energy: -207.291492 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -346.143704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.143704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.143704 (E_RNA) where: Base-Base interactions energy: -158.455 where: short stacking energy: -97.693 Base-Backbone interact. energy: 0.036 local terms energy: -187.725294 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -3.487 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: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -252.334597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.334597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.334597 (E_RNA) where: Base-Base interactions energy: -101.444 where: short stacking energy: -85.542 Base-Backbone interact. energy: -0.528 local terms energy: -150.362181 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: 3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -250.673123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.673123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.673123 (E_RNA) where: Base-Base interactions energy: -92.981 where: short stacking energy: -86.254 Base-Backbone interact. energy: -0.768 local terms energy: -156.924140 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: 1.061 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: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -960.734017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.734017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.734017 (E_RNA) where: Base-Base interactions energy: -654.629 where: short stacking energy: -287.407 Base-Backbone interact. energy: -3.293 local terms energy: -302.811784 where: bonds (distance) C4'-P energy: -59.469 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -63.726 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -86.388 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: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -892.541216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.541216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.541216 (E_RNA) where: Base-Base interactions energy: -604.219 where: short stacking energy: -255.011 Base-Backbone interact. energy: -2.599 local terms energy: -285.723668 where: bonds (distance) C4'-P energy: -56.987 bonds (distance) P-C4' energy: -65.750 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -65.074 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: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -895.357499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.357499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.357499 (E_RNA) where: Base-Base interactions energy: -599.465 where: short stacking energy: -272.524 Base-Backbone interact. energy: -1.449 local terms energy: -294.443150 where: bonds (distance) C4'-P energy: -58.671 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -48.783 tors. eta vs tors. theta energy: -81.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -800.769888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.769888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.769888 (E_RNA) where: Base-Base interactions energy: -525.953 where: short stacking energy: -232.366 Base-Backbone interact. energy: -2.385 local terms energy: -272.431706 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -63.473 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -719.378238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.378238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.378238 (E_RNA) where: Base-Base interactions energy: -478.665 where: short stacking energy: -221.132 Base-Backbone interact. energy: -0.715 local terms energy: -239.997798 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -52.729 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: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -537.186741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.186741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.186741 (E_RNA) where: Base-Base interactions energy: -325.765 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.796 local terms energy: -210.626159 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -38.655 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: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -547.812946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.812946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.812946 (E_RNA) where: Base-Base interactions energy: -354.530 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.938 local terms energy: -192.345001 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -35.358 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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -333.498255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.498255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.498255 (E_RNA) where: Base-Base interactions energy: -139.047 where: short stacking energy: -94.974 Base-Backbone interact. energy: 0.850 local terms energy: -195.300443 where: bonds (distance) C4'-P energy: -63.002 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -7.824 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: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -272.582425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.582425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.582425 (E_RNA) where: Base-Base interactions energy: -100.738 where: short stacking energy: -73.891 Base-Backbone interact. energy: -1.328 local terms energy: -170.516845 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: 5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -247.911128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.911128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.911128 (E_RNA) where: Base-Base interactions energy: -107.778 where: short stacking energy: -71.547 Base-Backbone interact. energy: -1.607 local terms energy: -138.526190 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: 8.077 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: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -975.085084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.085084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.085084 (E_RNA) where: Base-Base interactions energy: -670.646 where: short stacking energy: -277.708 Base-Backbone interact. energy: -1.308 local terms energy: -303.130258 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -63.601 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -84.877 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: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -899.026682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.026682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.026682 (E_RNA) where: Base-Base interactions energy: -617.262 where: short stacking energy: -248.628 Base-Backbone interact. energy: -3.872 local terms energy: -277.892478 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -65.514 flat angles P-C4'-P energy: -41.930 tors. eta vs tors. theta energy: -67.104 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: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -864.386250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.386250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.386250 (E_RNA) where: Base-Base interactions energy: -565.526 where: short stacking energy: -260.383 Base-Backbone interact. energy: -1.528 local terms energy: -297.332174 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -58.431 flat angles C4'-P-C4' energy: -62.775 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -78.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -815.237218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.237218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.237218 (E_RNA) where: Base-Base interactions energy: -538.583 where: short stacking energy: -231.434 Base-Backbone interact. energy: -1.649 local terms energy: -275.005255 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -59.020 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -66.709 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: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -709.181211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.181211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.181211 (E_RNA) where: Base-Base interactions energy: -460.580 where: short stacking energy: -206.700 Base-Backbone interact. energy: -0.907 local terms energy: -247.694545 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -61.500 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -54.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -609.863700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.863700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.863700 (E_RNA) where: Base-Base interactions energy: -380.829 where: short stacking energy: -173.622 Base-Backbone interact. energy: -0.662 local terms energy: -228.373361 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -473.610794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.610794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.610794 (E_RNA) where: Base-Base interactions energy: -268.716 where: short stacking energy: -130.241 Base-Backbone interact. energy: 0.189 local terms energy: -205.083285 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -335.272933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.272933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.272933 (E_RNA) where: Base-Base interactions energy: -179.644 where: short stacking energy: -119.509 Base-Backbone interact. energy: -0.020 local terms energy: -155.608322 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: 1.094 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -255.733999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.733999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.733999 (E_RNA) where: Base-Base interactions energy: -99.304 where: short stacking energy: -87.698 Base-Backbone interact. energy: 3.856 local terms energy: -160.285871 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: 1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -242.057077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.057077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.057077 (E_RNA) where: Base-Base interactions energy: -80.850 where: short stacking energy: -70.545 Base-Backbone interact. energy: 1.273 local terms energy: -162.479924 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: 4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -971.625891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.625891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.625891 (E_RNA) where: Base-Base interactions energy: -660.615 where: short stacking energy: -276.539 Base-Backbone interact. energy: -2.706 local terms energy: -308.304779 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -65.488 flat angles P-C4'-P energy: -46.481 tors. eta vs tors. theta energy: -85.115 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: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -896.494213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.494213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.494213 (E_RNA) where: Base-Base interactions energy: -617.680 where: short stacking energy: -251.337 Base-Backbone interact. energy: -2.802 local terms energy: -276.012646 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -59.336 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -44.615 tors. eta vs tors. theta energy: -61.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -866.276532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.276532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.276532 (E_RNA) where: Base-Base interactions energy: -565.665 where: short stacking energy: -272.736 Base-Backbone interact. energy: -1.556 local terms energy: -299.055719 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -53.018 flat angles C4'-P-C4' energy: -60.670 flat angles P-C4'-P energy: -47.673 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -798.548187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.548187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.548187 (E_RNA) where: Base-Base interactions energy: -532.089 where: short stacking energy: -228.397 Base-Backbone interact. energy: -0.542 local terms energy: -265.917356 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -62.118 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: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -717.291558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.291558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.291558 (E_RNA) where: Base-Base interactions energy: -476.950 where: short stacking energy: -209.904 Base-Backbone interact. energy: -1.594 local terms energy: -238.747282 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -59.092 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -613.790720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.790720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.790720 (E_RNA) where: Base-Base interactions energy: -380.412 where: short stacking energy: -175.300 Base-Backbone interact. energy: 0.033 local terms energy: -233.411661 where: bonds (distance) C4'-P energy: -53.274 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -500.526623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.526623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.526623 (E_RNA) where: Base-Base interactions energy: -309.342 where: short stacking energy: -154.216 Base-Backbone interact. energy: 2.083 local terms energy: -193.267463 where: bonds (distance) C4'-P energy: -57.991 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -403.005770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.005770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.005770 (E_RNA) where: Base-Base interactions energy: -223.162 where: short stacking energy: -114.089 Base-Backbone interact. energy: 0.250 local terms energy: -180.094225 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -249.398160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.398160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.398160 (E_RNA) where: Base-Base interactions energy: -88.055 where: short stacking energy: -73.407 Base-Backbone interact. energy: -0.105 local terms energy: -161.238023 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: 12.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -246.856665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.856665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.856665 (E_RNA) where: Base-Base interactions energy: -75.584 where: short stacking energy: -68.632 Base-Backbone interact. energy: -1.182 local terms energy: -170.090637 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -53.955 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -958.519454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.519454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.519454 (E_RNA) where: Base-Base interactions energy: -664.756 where: short stacking energy: -275.170 Base-Backbone interact. energy: -1.303 local terms energy: -292.461110 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -67.057 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -78.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -915.416286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.416286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.416286 (E_RNA) where: Base-Base interactions energy: -619.191 where: short stacking energy: -254.768 Base-Backbone interact. energy: -2.860 local terms energy: -293.365195 where: bonds (distance) C4'-P energy: -56.038 bonds (distance) P-C4' energy: -60.651 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -75.168 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: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -899.166133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.166133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.166133 (E_RNA) where: Base-Base interactions energy: -612.266 where: short stacking energy: -255.380 Base-Backbone interact. energy: 0.025 local terms energy: -286.924836 where: bonds (distance) C4'-P energy: -63.760 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -72.776 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: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -790.027609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.027609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.027609 (E_RNA) where: Base-Base interactions energy: -539.931 where: short stacking energy: -238.672 Base-Backbone interact. energy: 1.476 local terms energy: -251.572256 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -50.197 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -743.379892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.379892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.379892 (E_RNA) where: Base-Base interactions energy: -485.408 where: short stacking energy: -225.941 Base-Backbone interact. energy: -1.411 local terms energy: -256.560920 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -60.871 flat angles P-C4'-P energy: -36.337 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: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -616.394269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.394269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.394269 (E_RNA) where: Base-Base interactions energy: -378.955 where: short stacking energy: -166.068 Base-Backbone interact. energy: -1.394 local terms energy: -236.045219 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -522.326717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.326717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.326717 (E_RNA) where: Base-Base interactions energy: -308.299 where: short stacking energy: -165.489 Base-Backbone interact. energy: 1.836 local terms energy: -215.864558 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -37.743 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: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -416.823529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.823529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.823529 (E_RNA) where: Base-Base interactions energy: -218.312 where: short stacking energy: -109.939 Base-Backbone interact. energy: -0.660 local terms energy: -197.851586 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -311.406009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.406009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.406009 (E_RNA) where: Base-Base interactions energy: -136.187 where: short stacking energy: -90.776 Base-Backbone interact. energy: -0.436 local terms energy: -174.782332 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -56.892 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -5.072 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: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -240.987057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.987057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.987057 (E_RNA) where: Base-Base interactions energy: -84.251 where: short stacking energy: -81.843 Base-Backbone interact. energy: 0.144 local terms energy: -156.880252 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -58.217 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -0.114 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: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -970.431711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.431711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.431711 (E_RNA) where: Base-Base interactions energy: -662.390 where: short stacking energy: -256.845 Base-Backbone interact. energy: -2.873 local terms energy: -305.168003 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -63.706 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -75.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -933.822072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.822072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.822072 (E_RNA) where: Base-Base interactions energy: -635.174 where: short stacking energy: -268.758 Base-Backbone interact. energy: -0.553 local terms energy: -298.094327 where: bonds (distance) C4'-P energy: -66.122 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -58.344 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -85.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -886.738821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.738821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.738821 (E_RNA) where: Base-Base interactions energy: -597.716 where: short stacking energy: -252.945 Base-Backbone interact. energy: -1.219 local terms energy: -287.803085 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -59.594 flat angles C4'-P-C4' energy: -64.625 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -82.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -778.716775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.716775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.716775 (E_RNA) where: Base-Base interactions energy: -521.863 where: short stacking energy: -237.338 Base-Backbone interact. energy: -0.934 local terms energy: -255.919196 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -58.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -725.363097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.363097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.363097 (E_RNA) where: Base-Base interactions energy: -472.578 where: short stacking energy: -219.558 Base-Backbone interact. energy: -0.772 local terms energy: -252.013294 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -618.570701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.570701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.570701 (E_RNA) where: Base-Base interactions energy: -367.380 where: short stacking energy: -167.355 Base-Backbone interact. energy: -2.155 local terms energy: -249.036266 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -514.948634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.948634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.948634 (E_RNA) where: Base-Base interactions energy: -326.528 where: short stacking energy: -158.923 Base-Backbone interact. energy: -1.189 local terms energy: -187.231280 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -29.979 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: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -471.664394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.664394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.664394 (E_RNA) where: Base-Base interactions energy: -263.056 where: short stacking energy: -129.927 Base-Backbone interact. energy: -0.942 local terms energy: -207.665590 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -15.659 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: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -263.763546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.763546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.763546 (E_RNA) where: Base-Base interactions energy: -91.758 where: short stacking energy: -77.234 Base-Backbone interact. energy: 0.955 local terms energy: -172.960397 where: bonds (distance) C4'-P energy: -58.634 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: 5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -276.162431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.162431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.162431 (E_RNA) where: Base-Base interactions energy: -117.772 where: short stacking energy: -75.152 Base-Backbone interact. energy: 1.257 local terms energy: -159.647721 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -59.660 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: 3.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -957.553917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.553917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.553917 (E_RNA) where: Base-Base interactions energy: -650.804 where: short stacking energy: -272.400 Base-Backbone interact. energy: -0.817 local terms energy: -305.932446 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -58.535 flat angles C4'-P-C4' energy: -65.219 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -81.846 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: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -945.743012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.743012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.743012 (E_RNA) where: Base-Base interactions energy: -633.219 where: short stacking energy: -271.261 Base-Backbone interact. energy: -2.479 local terms energy: -310.044882 where: bonds (distance) C4'-P energy: -63.726 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -43.977 tors. eta vs tors. theta energy: -86.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -917.609548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.609548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.609548 (E_RNA) where: Base-Base interactions energy: -619.043 where: short stacking energy: -266.643 Base-Backbone interact. energy: 1.498 local terms energy: -300.064717 where: bonds (distance) C4'-P energy: -57.439 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -46.077 tors. eta vs tors. theta energy: -86.370 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: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -748.168223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.168223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.168223 (E_RNA) where: Base-Base interactions energy: -474.063 where: short stacking energy: -215.882 Base-Backbone interact. energy: 0.378 local terms energy: -274.483160 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -64.345 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -59.377 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: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -723.808452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.808452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.808452 (E_RNA) where: Base-Base interactions energy: -470.943 where: short stacking energy: -202.726 Base-Backbone interact. energy: 1.023 local terms energy: -253.888908 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -56.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -635.444758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.444758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.444758 (E_RNA) where: Base-Base interactions energy: -388.523 where: short stacking energy: -193.016 Base-Backbone interact. energy: -1.036 local terms energy: -245.886612 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -45.717 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: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -503.586498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.586498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.586498 (E_RNA) where: Base-Base interactions energy: -276.885 where: short stacking energy: -139.955 Base-Backbone interact. energy: -0.527 local terms energy: -226.173895 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -57.243 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -31.092 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -423.739037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.739037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.739037 (E_RNA) where: Base-Base interactions energy: -212.764 where: short stacking energy: -118.527 Base-Backbone interact. energy: -1.072 local terms energy: -209.902724 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -287.521276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.521276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.521276 (E_RNA) where: Base-Base interactions energy: -108.653 where: short stacking energy: -78.516 Base-Backbone interact. energy: -1.042 local terms energy: -177.826143 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -5.005 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: 99 Temperature: 1.350000 Total energy: -271.262253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.262253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.262253 (E_RNA) where: Base-Base interactions energy: -109.071 where: short stacking energy: -74.951 Base-Backbone interact. energy: -1.118 local terms energy: -161.072809 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: 15.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -960.744465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.744465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.744465 (E_RNA) where: Base-Base interactions energy: -653.776 where: short stacking energy: -280.385 Base-Backbone interact. energy: -1.453 local terms energy: -305.515836 where: bonds (distance) C4'-P energy: -61.303 bonds (distance) P-C4' energy: -61.553 flat angles C4'-P-C4' energy: -64.454 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -78.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -953.740222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.740222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.740222 (E_RNA) where: Base-Base interactions energy: -644.951 where: short stacking energy: -269.460 Base-Backbone interact. energy: -1.068 local terms energy: -307.721341 where: bonds (distance) C4'-P energy: -59.274 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -66.710 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -81.462 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: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -910.987219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.987219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.987219 (E_RNA) where: Base-Base interactions energy: -605.762 where: short stacking energy: -267.285 Base-Backbone interact. energy: 2.238 local terms energy: -307.463021 where: bonds (distance) C4'-P energy: -57.693 bonds (distance) P-C4' energy: -62.278 flat angles C4'-P-C4' energy: -64.004 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -81.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -731.974592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.974592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.974592 (E_RNA) where: Base-Base interactions energy: -473.840 where: short stacking energy: -208.001 Base-Backbone interact. energy: 0.271 local terms energy: -258.405254 where: bonds (distance) C4'-P energy: -56.766 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -53.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -702.304352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.304352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.304352 (E_RNA) where: Base-Base interactions energy: -462.296 where: short stacking energy: -201.942 Base-Backbone interact. energy: -0.729 local terms energy: -239.279108 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -50.186 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: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -613.220649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.220649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.220649 (E_RNA) where: Base-Base interactions energy: -376.096 where: short stacking energy: -178.135 Base-Backbone interact. energy: 0.626 local terms energy: -237.750907 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -42.315 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: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -502.244626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.244626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.244626 (E_RNA) where: Base-Base interactions energy: -297.960 where: short stacking energy: -160.567 Base-Backbone interact. energy: -1.314 local terms energy: -202.970829 where: bonds (distance) C4'-P energy: -49.044 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -25.463 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -439.890384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.890384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.890384 (E_RNA) where: Base-Base interactions energy: -243.656 where: short stacking energy: -143.741 Base-Backbone interact. energy: 1.507 local terms energy: -197.741546 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -39.806 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: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -265.009219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.009219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.009219 (E_RNA) where: Base-Base interactions energy: -110.717 where: short stacking energy: -68.357 Base-Backbone interact. energy: -0.962 local terms energy: -153.329588 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: 11.185 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: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -231.635123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.635123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.635123 (E_RNA) where: Base-Base interactions energy: -72.383 where: short stacking energy: -65.766 Base-Backbone interact. energy: -0.040 local terms energy: -159.212397 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -55.439 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -2.564 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: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -952.947647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.947647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.947647 (E_RNA) where: Base-Base interactions energy: -646.365 where: short stacking energy: -270.032 Base-Backbone interact. energy: -1.382 local terms energy: -305.200726 where: bonds (distance) C4'-P energy: -54.812 bonds (distance) P-C4' energy: -66.475 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -80.512 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: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -942.974558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.974558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.974558 (E_RNA) where: Base-Base interactions energy: -670.679 where: short stacking energy: -274.578 Base-Backbone interact. energy: -0.623 local terms energy: -271.673326 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -84.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -919.297869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.297869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.297869 (E_RNA) where: Base-Base interactions energy: -622.481 where: short stacking energy: -276.949 Base-Backbone interact. energy: -0.827 local terms energy: -295.990348 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -68.884 flat angles P-C4'-P energy: -36.355 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: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -729.561776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.561776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.561776 (E_RNA) where: Base-Base interactions energy: -460.345 where: short stacking energy: -207.706 Base-Backbone interact. energy: 2.385 local terms energy: -271.601677 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -60.250 flat angles C4'-P-C4' energy: -61.087 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -724.692452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.692452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.692452 (E_RNA) where: Base-Base interactions energy: -486.665 where: short stacking energy: -224.371 Base-Backbone interact. energy: -2.423 local terms energy: -235.604573 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -60.711 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -589.905578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.905578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.905578 (E_RNA) where: Base-Base interactions energy: -347.463 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.908 local terms energy: -241.534182 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -59.401 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -484.503051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.503051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.503051 (E_RNA) where: Base-Base interactions energy: -295.357 where: short stacking energy: -143.386 Base-Backbone interact. energy: 1.894 local terms energy: -191.039146 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -417.333979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.333979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.333979 (E_RNA) where: Base-Base interactions energy: -236.135 where: short stacking energy: -121.097 Base-Backbone interact. energy: -0.246 local terms energy: -180.953481 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -9.449 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: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -254.397778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.397778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.397778 (E_RNA) where: Base-Base interactions energy: -94.219 where: short stacking energy: -73.060 Base-Backbone interact. energy: -0.790 local terms energy: -159.388668 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: 4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -265.729243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.729243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.729243 (E_RNA) where: Base-Base interactions energy: -96.386 where: short stacking energy: -61.928 Base-Backbone interact. energy: -4.200 local terms energy: -165.143070 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: 1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -949.991100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.991100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.991100 (E_RNA) where: Base-Base interactions energy: -666.575 where: short stacking energy: -288.274 Base-Backbone interact. energy: -0.122 local terms energy: -283.293655 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -59.739 flat angles C4'-P-C4' energy: -58.860 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -79.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -910.386035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.386035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.386035 (E_RNA) where: Base-Base interactions energy: -611.200 where: short stacking energy: -267.142 Base-Backbone interact. energy: -0.847 local terms energy: -298.338539 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -46.262 tors. eta vs tors. theta energy: -77.678 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: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -916.119827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.119827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.119827 (E_RNA) where: Base-Base interactions energy: -616.908 where: short stacking energy: -288.023 Base-Backbone interact. energy: -0.853 local terms energy: -298.359425 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -85.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -728.554522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.554522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.554522 (E_RNA) where: Base-Base interactions energy: -477.112 where: short stacking energy: -200.451 Base-Backbone interact. energy: -0.513 local terms energy: -250.929451 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -50.212 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: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -700.383984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.383984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.383984 (E_RNA) where: Base-Base interactions energy: -456.247 where: short stacking energy: -208.045 Base-Backbone interact. energy: 0.379 local terms energy: -244.515736 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -34.382 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: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -592.112439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.112439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.112439 (E_RNA) where: Base-Base interactions energy: -363.010 where: short stacking energy: -195.397 Base-Backbone interact. energy: 0.012 local terms energy: -229.113667 where: bonds (distance) C4'-P energy: -63.609 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -464.685092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.685092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.685092 (E_RNA) where: Base-Base interactions energy: -287.715 where: short stacking energy: -125.881 Base-Backbone interact. energy: 1.305 local terms energy: -178.274946 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -414.352219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.352219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.352219 (E_RNA) where: Base-Base interactions energy: -214.054 where: short stacking energy: -110.678 Base-Backbone interact. energy: -0.615 local terms energy: -199.683503 where: bonds (distance) C4'-P energy: -61.544 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -15.471 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: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -264.870305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.870305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.870305 (E_RNA) where: Base-Base interactions energy: -110.975 where: short stacking energy: -80.823 Base-Backbone interact. energy: 0.008 local terms energy: -153.903103 where: bonds (distance) C4'-P energy: -55.605 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -1.443 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: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -267.629249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.629249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.629249 (E_RNA) where: Base-Base interactions energy: -92.100 where: short stacking energy: -78.495 Base-Backbone interact. energy: -0.992 local terms energy: -174.537267 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -964.158452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.158452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.158452 (E_RNA) where: Base-Base interactions energy: -658.775 where: short stacking energy: -283.607 Base-Backbone interact. energy: -1.309 local terms energy: -304.074299 where: bonds (distance) C4'-P energy: -62.305 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -86.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -919.604020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.604020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.604020 (E_RNA) where: Base-Base interactions energy: -648.483 where: short stacking energy: -265.017 Base-Backbone interact. energy: -1.056 local terms energy: -270.065262 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -73.492 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: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -884.094817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.094817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.094817 (E_RNA) where: Base-Base interactions energy: -590.288 where: short stacking energy: -261.223 Base-Backbone interact. energy: -0.962 local terms energy: -292.845183 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -78.180 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: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -746.038971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.038971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.038971 (E_RNA) where: Base-Base interactions energy: -492.980 where: short stacking energy: -206.798 Base-Backbone interact. energy: -0.893 local terms energy: -252.165743 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -693.084403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.084403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.084403 (E_RNA) where: Base-Base interactions energy: -451.553 where: short stacking energy: -186.668 Base-Backbone interact. energy: -0.983 local terms energy: -240.547901 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -511.572866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.572866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.572866 (E_RNA) where: Base-Base interactions energy: -302.362 where: short stacking energy: -145.473 Base-Backbone interact. energy: -0.046 local terms energy: -209.165322 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -498.541104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.541104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.541104 (E_RNA) where: Base-Base interactions energy: -268.254 where: short stacking energy: -137.071 Base-Backbone interact. energy: -0.936 local terms energy: -229.350600 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -58.141 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -25.318 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: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -415.316378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.316378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.316378 (E_RNA) where: Base-Base interactions energy: -225.308 where: short stacking energy: -102.417 Base-Backbone interact. energy: 2.537 local terms energy: -192.545393 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -268.268154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.268154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.268154 (E_RNA) where: Base-Base interactions energy: -132.055 where: short stacking energy: -69.126 Base-Backbone interact. energy: -1.578 local terms energy: -134.635348 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -1.972 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: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -237.495283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.495283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.495283 (E_RNA) where: Base-Base interactions energy: -95.379 where: short stacking energy: -65.753 Base-Backbone interact. energy: 3.576 local terms energy: -145.691788 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: 15.438 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: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -958.442091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.442091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.442091 (E_RNA) where: Base-Base interactions energy: -632.075 where: short stacking energy: -273.852 Base-Backbone interact. energy: -1.099 local terms energy: -325.268314 where: bonds (distance) C4'-P energy: -65.324 bonds (distance) P-C4' energy: -61.430 flat angles C4'-P-C4' energy: -64.134 flat angles P-C4'-P energy: -48.761 tors. eta vs tors. theta energy: -85.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -920.223253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.223253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.223253 (E_RNA) where: Base-Base interactions energy: -639.451 where: short stacking energy: -267.358 Base-Backbone interact. energy: -1.130 local terms energy: -279.641928 where: bonds (distance) C4'-P energy: -58.139 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -60.361 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -70.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -893.249476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.249476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.249476 (E_RNA) where: Base-Base interactions energy: -609.363 where: short stacking energy: -266.422 Base-Backbone interact. energy: -0.841 local terms energy: -283.045448 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -62.859 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -70.757 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: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -743.454404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.454404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.454404 (E_RNA) where: Base-Base interactions energy: -499.150 where: short stacking energy: -225.764 Base-Backbone interact. energy: -1.445 local terms energy: -242.858465 where: bonds (distance) C4'-P energy: -56.295 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -53.851 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: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -723.906951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.906951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.906951 (E_RNA) where: Base-Base interactions energy: -481.766 where: short stacking energy: -214.597 Base-Backbone interact. energy: -0.442 local terms energy: -241.698725 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -559.953822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.953822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.953822 (E_RNA) where: Base-Base interactions energy: -333.503 where: short stacking energy: -152.584 Base-Backbone interact. energy: -2.056 local terms energy: -224.394137 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -58.969 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -465.709897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.709897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.709897 (E_RNA) where: Base-Base interactions energy: -254.454 where: short stacking energy: -130.545 Base-Backbone interact. energy: 1.239 local terms energy: -212.494431 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -26.372 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: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -435.728391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.728391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.728391 (E_RNA) where: Base-Base interactions energy: -219.138 where: short stacking energy: -121.721 Base-Backbone interact. energy: 0.720 local terms energy: -217.310945 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -43.686 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: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -279.843812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.843812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.843812 (E_RNA) where: Base-Base interactions energy: -129.734 where: short stacking energy: -64.614 Base-Backbone interact. energy: -0.381 local terms energy: -149.728692 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: 16.571 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: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -252.646650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.646650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.646650 (E_RNA) where: Base-Base interactions energy: -101.266 where: short stacking energy: -68.953 Base-Backbone interact. energy: -0.792 local terms energy: -150.588966 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: 3.169 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: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -967.742810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.742810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.742810 (E_RNA) where: Base-Base interactions energy: -665.771 where: short stacking energy: -274.329 Base-Backbone interact. energy: -1.977 local terms energy: -299.995396 where: bonds (distance) C4'-P energy: -56.311 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -64.189 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -81.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -909.752897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.752897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.752897 (E_RNA) where: Base-Base interactions energy: -619.134 where: short stacking energy: -253.398 Base-Backbone interact. energy: -2.900 local terms energy: -287.718944 where: bonds (distance) C4'-P energy: -58.136 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -77.710 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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -897.386369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.386369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.386369 (E_RNA) where: Base-Base interactions energy: -600.597 where: short stacking energy: -263.607 Base-Backbone interact. energy: -0.537 local terms energy: -296.253128 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -69.849 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -73.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -764.740363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.740363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.740363 (E_RNA) where: Base-Base interactions energy: -507.864 where: short stacking energy: -233.310 Base-Backbone interact. energy: 0.468 local terms energy: -257.343672 where: bonds (distance) C4'-P energy: -50.402 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -55.412 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: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -718.901759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.901759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.901759 (E_RNA) where: Base-Base interactions energy: -486.403 where: short stacking energy: -224.745 Base-Backbone interact. energy: -0.739 local terms energy: -231.760585 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -35.470 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: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -576.010218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.010218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.010218 (E_RNA) where: Base-Base interactions energy: -337.437 where: short stacking energy: -155.344 Base-Backbone interact. energy: -1.552 local terms energy: -237.022090 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -34.791 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -478.050303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.050303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.050303 (E_RNA) where: Base-Base interactions energy: -268.531 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.198 local terms energy: -209.321787 where: bonds (distance) C4'-P energy: -55.447 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -24.603 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: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -371.282681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.282681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.282681 (E_RNA) where: Base-Base interactions energy: -171.872 where: short stacking energy: -104.059 Base-Backbone interact. energy: -0.534 local terms energy: -198.876891 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -14.445 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: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -310.197346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.197346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.197346 (E_RNA) where: Base-Base interactions energy: -148.432 where: short stacking energy: -90.279 Base-Backbone interact. energy: -0.818 local terms energy: -160.947420 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -4.460 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: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -253.285475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.285475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.285475 (E_RNA) where: Base-Base interactions energy: -97.339 where: short stacking energy: -91.543 Base-Backbone interact. energy: -0.401 local terms energy: -155.545514 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -967.349026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.349026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.349026 (E_RNA) where: Base-Base interactions energy: -651.785 where: short stacking energy: -287.148 Base-Backbone interact. energy: -0.439 local terms energy: -315.124763 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -58.607 flat angles C4'-P-C4' energy: -65.758 flat angles P-C4'-P energy: -45.627 tors. eta vs tors. theta energy: -84.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -920.345664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.345664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.345664 (E_RNA) where: Base-Base interactions energy: -609.097 where: short stacking energy: -260.748 Base-Backbone interact. energy: -3.217 local terms energy: -308.030852 where: bonds (distance) C4'-P energy: -54.595 bonds (distance) P-C4' energy: -56.494 flat angles C4'-P-C4' energy: -70.177 flat angles P-C4'-P energy: -49.510 tors. eta vs tors. theta energy: -77.255 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: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -886.611979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.611979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.611979 (E_RNA) where: Base-Base interactions energy: -603.212 where: short stacking energy: -264.103 Base-Backbone interact. energy: -0.841 local terms energy: -282.558581 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -48.260 tors. eta vs tors. theta energy: -75.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -756.685976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.685976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.685976 (E_RNA) where: Base-Base interactions energy: -497.353 where: short stacking energy: -224.625 Base-Backbone interact. energy: -0.489 local terms energy: -258.844305 where: bonds (distance) C4'-P energy: -59.958 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -64.941 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -50.570 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: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -700.360178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.360178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.360178 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -189.466 Base-Backbone interact. energy: 0.467 local terms energy: -262.083313 where: bonds (distance) C4'-P energy: -55.762 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -62.404 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -52.731 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: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -609.781488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.781488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.781488 (E_RNA) where: Base-Base interactions energy: -399.498 where: short stacking energy: -201.382 Base-Backbone interact. energy: 2.536 local terms energy: -212.819804 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -466.230957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.230957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.230957 (E_RNA) where: Base-Base interactions energy: -262.785 where: short stacking energy: -129.830 Base-Backbone interact. energy: 0.467 local terms energy: -203.912905 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -14.886 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: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -390.324138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.324138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.324138 (E_RNA) where: Base-Base interactions energy: -205.553 where: short stacking energy: -99.277 Base-Backbone interact. energy: -1.885 local terms energy: -182.886030 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -58.054 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -277.367571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.367571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.367571 (E_RNA) where: Base-Base interactions energy: -110.045 where: short stacking energy: -94.880 Base-Backbone interact. energy: -0.649 local terms energy: -166.673340 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -57.080 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -272.963698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.963698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.963698 (E_RNA) where: Base-Base interactions energy: -114.644 where: short stacking energy: -74.026 Base-Backbone interact. energy: 0.532 local terms energy: -158.851280 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: 9.972 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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -956.875807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.875807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.875807 (E_RNA) where: Base-Base interactions energy: -651.989 where: short stacking energy: -293.835 Base-Backbone interact. energy: -0.145 local terms energy: -304.742047 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -63.791 flat angles C4'-P-C4' energy: -59.748 flat angles P-C4'-P energy: -46.908 tors. eta vs tors. theta energy: -81.594 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: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -933.185129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.185129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.185129 (E_RNA) where: Base-Base interactions energy: -618.268 where: short stacking energy: -267.740 Base-Backbone interact. energy: -1.054 local terms energy: -313.862196 where: bonds (distance) C4'-P energy: -55.540 bonds (distance) P-C4' energy: -63.680 flat angles C4'-P-C4' energy: -69.408 flat angles P-C4'-P energy: -45.755 tors. eta vs tors. theta energy: -79.479 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: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -876.686580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.686580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.686580 (E_RNA) where: Base-Base interactions energy: -601.713 where: short stacking energy: -241.343 Base-Backbone interact. energy: 0.186 local terms energy: -275.159477 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -62.081 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -63.196 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: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -760.903380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.903380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.903380 (E_RNA) where: Base-Base interactions energy: -511.951 where: short stacking energy: -234.997 Base-Backbone interact. energy: 3.098 local terms energy: -252.051087 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -732.532427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.532427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.532427 (E_RNA) where: Base-Base interactions energy: -484.291 where: short stacking energy: -205.013 Base-Backbone interact. energy: -0.170 local terms energy: -248.071444 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -626.051739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.051739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.051739 (E_RNA) where: Base-Base interactions energy: -370.943 where: short stacking energy: -193.367 Base-Backbone interact. energy: -1.873 local terms energy: -253.235861 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -450.631431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.631431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.631431 (E_RNA) where: Base-Base interactions energy: -245.176 where: short stacking energy: -117.503 Base-Backbone interact. energy: -1.738 local terms energy: -203.717548 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -58.815 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -421.625890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.625890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.625890 (E_RNA) where: Base-Base interactions energy: -217.221 where: short stacking energy: -123.707 Base-Backbone interact. energy: -1.649 local terms energy: -202.756120 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -28.516 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: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -249.720312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.720312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.720312 (E_RNA) where: Base-Base interactions energy: -86.193 where: short stacking energy: -78.613 Base-Backbone interact. energy: 0.656 local terms energy: -164.183097 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -2.729 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: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -245.847760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.847760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.847760 (E_RNA) where: Base-Base interactions energy: -81.734 where: short stacking energy: -74.674 Base-Backbone interact. energy: -0.413 local terms energy: -163.700922 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -1.304 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: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -946.577445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.577445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.577445 (E_RNA) where: Base-Base interactions energy: -647.403 where: short stacking energy: -285.631 Base-Backbone interact. energy: -0.980 local terms energy: -298.193897 where: bonds (distance) C4'-P energy: -60.326 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -64.851 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -79.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -925.295021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.295021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.295021 (E_RNA) where: Base-Base interactions energy: -643.104 where: short stacking energy: -274.949 Base-Backbone interact. energy: -0.454 local terms energy: -281.736354 where: bonds (distance) C4'-P energy: -56.406 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -56.236 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -78.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -892.662952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.662952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.662952 (E_RNA) where: Base-Base interactions energy: -603.933 where: short stacking energy: -249.332 Base-Backbone interact. energy: -3.234 local terms energy: -285.496620 where: bonds (distance) C4'-P energy: -57.503 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -62.572 flat angles P-C4'-P energy: -51.985 tors. eta vs tors. theta energy: -70.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -768.745015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.745015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.745015 (E_RNA) where: Base-Base interactions energy: -506.100 where: short stacking energy: -234.570 Base-Backbone interact. energy: -0.203 local terms energy: -262.442130 where: bonds (distance) C4'-P energy: -55.885 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -61.567 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -64.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -736.683474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.683474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.683474 (E_RNA) where: Base-Base interactions energy: -482.015 where: short stacking energy: -210.258 Base-Backbone interact. energy: -1.543 local terms energy: -253.125198 where: bonds (distance) C4'-P energy: -55.167 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -60.039 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -51.633 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: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -609.378426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.378426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.378426 (E_RNA) where: Base-Base interactions energy: -359.286 where: short stacking energy: -179.135 Base-Backbone interact. energy: -0.711 local terms energy: -249.381686 where: bonds (distance) C4'-P energy: -61.569 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -537.296319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.296319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.296319 (E_RNA) where: Base-Base interactions energy: -320.858 where: short stacking energy: -145.392 Base-Backbone interact. energy: -0.782 local terms energy: -215.656136 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -371.915809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.915809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.915809 (E_RNA) where: Base-Base interactions energy: -189.793 where: short stacking energy: -100.075 Base-Backbone interact. energy: -0.223 local terms energy: -181.899832 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -256.138680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.138680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.138680 (E_RNA) where: Base-Base interactions energy: -95.035 where: short stacking energy: -82.854 Base-Backbone interact. energy: -1.324 local terms energy: -159.779688 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: 8.013 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: 108 Temperature: 1.350000 Total energy: -251.278694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.278694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.278694 (E_RNA) where: Base-Base interactions energy: -82.578 where: short stacking energy: -74.957 Base-Backbone interact. energy: -1.446 local terms energy: -167.254493 where: bonds (distance) C4'-P energy: -55.812 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: 4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -938.786163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.786163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.786163 (E_RNA) where: Base-Base interactions energy: -628.284 where: short stacking energy: -275.874 Base-Backbone interact. energy: -0.451 local terms energy: -310.051697 where: bonds (distance) C4'-P energy: -57.279 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -62.712 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -88.909 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: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -934.653557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.653557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.653557 (E_RNA) where: Base-Base interactions energy: -631.033 where: short stacking energy: -286.885 Base-Backbone interact. energy: -2.490 local terms energy: -301.129985 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -46.776 tors. eta vs tors. theta energy: -86.824 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: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -913.084879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.084879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.084879 (E_RNA) where: Base-Base interactions energy: -624.665 where: short stacking energy: -275.892 Base-Backbone interact. energy: -2.115 local terms energy: -286.304453 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -65.261 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -78.968 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: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -782.221251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.221251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.221251 (E_RNA) where: Base-Base interactions energy: -487.828 where: short stacking energy: -227.055 Base-Backbone interact. energy: -1.390 local terms energy: -293.003116 where: bonds (distance) C4'-P energy: -59.282 bonds (distance) P-C4' energy: -62.115 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -42.838 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: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -719.511943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.511943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.511943 (E_RNA) where: Base-Base interactions energy: -478.200 where: short stacking energy: -215.583 Base-Backbone interact. energy: -0.785 local terms energy: -240.526246 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -64.662 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -54.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -591.857702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.857702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.857702 (E_RNA) where: Base-Base interactions energy: -371.780 where: short stacking energy: -176.890 Base-Backbone interact. energy: -1.174 local terms energy: -218.904093 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -530.728973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.728973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.728973 (E_RNA) where: Base-Base interactions energy: -313.947 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.629 local terms energy: -216.153115 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -58.852 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -34.190 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: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -373.227968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.227968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.227968 (E_RNA) where: Base-Base interactions energy: -207.071 where: short stacking energy: -104.051 Base-Backbone interact. energy: -0.606 local terms energy: -165.551309 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -255.454577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.454577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.454577 (E_RNA) where: Base-Base interactions energy: -100.658 where: short stacking energy: -75.409 Base-Backbone interact. energy: 0.041 local terms energy: -154.837085 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -265.640395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.640395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.640395 (E_RNA) where: Base-Base interactions energy: -118.943 where: short stacking energy: -88.962 Base-Backbone interact. energy: -0.895 local terms energy: -145.802133 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -938.482712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.482712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.482712 (E_RNA) where: Base-Base interactions energy: -638.087 where: short stacking energy: -285.356 Base-Backbone interact. energy: -1.159 local terms energy: -299.236918 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -82.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -938.155638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.155638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.155638 (E_RNA) where: Base-Base interactions energy: -639.925 where: short stacking energy: -280.205 Base-Backbone interact. energy: -1.398 local terms energy: -296.831986 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -44.680 tors. eta vs tors. theta energy: -82.440 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: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -890.064339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.064339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.064339 (E_RNA) where: Base-Base interactions energy: -579.797 where: short stacking energy: -252.982 Base-Backbone interact. energy: -1.388 local terms energy: -308.879282 where: bonds (distance) C4'-P energy: -58.656 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -68.506 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -78.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -803.272699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.272699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.272699 (E_RNA) where: Base-Base interactions energy: -538.050 where: short stacking energy: -231.194 Base-Backbone interact. energy: -1.307 local terms energy: -263.916336 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -64.258 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -56.232 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: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -740.327722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.327722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.327722 (E_RNA) where: Base-Base interactions energy: -486.567 where: short stacking energy: -240.821 Base-Backbone interact. energy: 1.096 local terms energy: -254.857030 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -68.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -618.733341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.733341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.733341 (E_RNA) where: Base-Base interactions energy: -393.638 where: short stacking energy: -189.985 Base-Backbone interact. energy: 0.573 local terms energy: -225.668182 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -45.595 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: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -531.852659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.852659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.852659 (E_RNA) where: Base-Base interactions energy: -309.777 where: short stacking energy: -144.877 Base-Backbone interact. energy: 4.717 local terms energy: -226.792573 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -380.588394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.588394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.588394 (E_RNA) where: Base-Base interactions energy: -188.898 where: short stacking energy: -108.081 Base-Backbone interact. energy: 3.121 local terms energy: -194.810788 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -1.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -252.967343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.967343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.967343 (E_RNA) where: Base-Base interactions energy: -101.573 where: short stacking energy: -55.155 Base-Backbone interact. energy: 0.562 local terms energy: -151.956158 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: 14.146 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: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -320.541675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.541675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.541675 (E_RNA) where: Base-Base interactions energy: -169.232 where: short stacking energy: -82.917 Base-Backbone interact. energy: 4.125 local terms energy: -155.434718 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: 0.252 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: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -947.806470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.806470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.806470 (E_RNA) where: Base-Base interactions energy: -642.296 where: short stacking energy: -290.743 Base-Backbone interact. energy: -1.470 local terms energy: -304.040778 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -64.745 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -84.659 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -931.230132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.230132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.230132 (E_RNA) where: Base-Base interactions energy: -647.743 where: short stacking energy: -273.405 Base-Backbone interact. energy: -0.847 local terms energy: -282.639957 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -58.072 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -73.085 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: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -887.765513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.765513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.765513 (E_RNA) where: Base-Base interactions energy: -609.604 where: short stacking energy: -263.910 Base-Backbone interact. energy: -2.749 local terms energy: -275.412801 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -61.170 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -63.029 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -749.303120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.303120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.303120 (E_RNA) where: Base-Base interactions energy: -479.497 where: short stacking energy: -207.860 Base-Backbone interact. energy: -0.714 local terms energy: -269.091775 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -63.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -773.147612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.147612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.147612 (E_RNA) where: Base-Base interactions energy: -512.110 where: short stacking energy: -223.427 Base-Backbone interact. energy: -1.297 local terms energy: -259.740622 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -71.414 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: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -633.703980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.703980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.703980 (E_RNA) where: Base-Base interactions energy: -402.803 where: short stacking energy: -180.613 Base-Backbone interact. energy: 1.861 local terms energy: -232.762462 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -42.901 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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -545.637714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.637714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.637714 (E_RNA) where: Base-Base interactions energy: -332.174 where: short stacking energy: -178.279 Base-Backbone interact. energy: -0.102 local terms energy: -213.362374 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -44.220 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: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -275.431464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.431464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.431464 (E_RNA) where: Base-Base interactions energy: -102.818 where: short stacking energy: -76.500 Base-Backbone interact. energy: -1.384 local terms energy: -171.230096 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -354.560086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.560086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.560086 (E_RNA) where: Base-Base interactions energy: -176.876 where: short stacking energy: -91.850 Base-Backbone interact. energy: 4.879 local terms energy: -182.563497 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -6.041 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: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -336.727794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.727794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.727794 (E_RNA) where: Base-Base interactions energy: -159.889 where: short stacking energy: -95.210 Base-Backbone interact. energy: -1.435 local terms energy: -175.403700 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -957.555704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.555704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.555704 (E_RNA) where: Base-Base interactions energy: -642.928 where: short stacking energy: -290.564 Base-Backbone interact. energy: -0.808 local terms energy: -313.819909 where: bonds (distance) C4'-P energy: -57.385 bonds (distance) P-C4' energy: -57.028 flat angles C4'-P-C4' energy: -63.864 flat angles P-C4'-P energy: -51.796 tors. eta vs tors. theta energy: -83.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -920.913115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.913115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.913115 (E_RNA) where: Base-Base interactions energy: -643.241 where: short stacking energy: -263.645 Base-Backbone interact. energy: -0.430 local terms energy: -277.242620 where: bonds (distance) C4'-P energy: -52.498 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -59.959 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -854.735087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.735087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.735087 (E_RNA) where: Base-Base interactions energy: -559.694 where: short stacking energy: -230.436 Base-Backbone interact. energy: -1.744 local terms energy: -293.297505 where: bonds (distance) C4'-P energy: -56.536 bonds (distance) P-C4' energy: -66.944 flat angles C4'-P-C4' energy: -66.504 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -60.185 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -756.437542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.437542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.437542 (E_RNA) where: Base-Base interactions energy: -500.303 where: short stacking energy: -219.473 Base-Backbone interact. energy: -1.187 local terms energy: -254.948083 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -57.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -730.669096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.669096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.669096 (E_RNA) where: Base-Base interactions energy: -485.911 where: short stacking energy: -213.014 Base-Backbone interact. energy: 0.159 local terms energy: -244.917572 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -57.958 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: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -639.397350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.397350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.397350 (E_RNA) where: Base-Base interactions energy: -402.218 where: short stacking energy: -182.354 Base-Backbone interact. energy: -1.720 local terms energy: -235.459133 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -46.959 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: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -549.909800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.909800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.909800 (E_RNA) where: Base-Base interactions energy: -347.272 where: short stacking energy: -165.140 Base-Backbone interact. energy: -1.130 local terms energy: -201.507880 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -31.847 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: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -276.788246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.788246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.788246 (E_RNA) where: Base-Base interactions energy: -95.399 where: short stacking energy: -76.149 Base-Backbone interact. energy: 2.882 local terms energy: -184.271171 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -54.386 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: 0.460 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: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -352.576381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.576381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.576381 (E_RNA) where: Base-Base interactions energy: -146.600 where: short stacking energy: -91.997 Base-Backbone interact. energy: 0.365 local terms energy: -206.341132 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -248.149714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.149714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.149714 (E_RNA) where: Base-Base interactions energy: -92.582 where: short stacking energy: -59.221 Base-Backbone interact. energy: 0.657 local terms energy: -156.223990 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: 1.923 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: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -951.620588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.620588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.620588 (E_RNA) where: Base-Base interactions energy: -645.289 where: short stacking energy: -286.306 Base-Backbone interact. energy: -0.017 local terms energy: -306.314942 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -64.183 flat angles C4'-P-C4' energy: -66.262 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -80.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -920.831618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.831618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.831618 (E_RNA) where: Base-Base interactions energy: -618.490 where: short stacking energy: -272.746 Base-Backbone interact. energy: -3.402 local terms energy: -298.939429 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -68.192 flat angles C4'-P-C4' energy: -62.690 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -75.763 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: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -864.600429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.600429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.600429 (E_RNA) where: Base-Base interactions energy: -580.455 where: short stacking energy: -243.883 Base-Backbone interact. energy: -1.184 local terms energy: -282.961150 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -60.661 flat angles C4'-P-C4' energy: -62.872 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -68.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -738.653827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.653827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.653827 (E_RNA) where: Base-Base interactions energy: -467.875 where: short stacking energy: -210.616 Base-Backbone interact. energy: 0.858 local terms energy: -271.636460 where: bonds (distance) C4'-P energy: -59.679 bonds (distance) P-C4' energy: -63.794 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -57.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -720.940983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.940983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.940983 (E_RNA) where: Base-Base interactions energy: -473.034 where: short stacking energy: -203.382 Base-Backbone interact. energy: -0.192 local terms energy: -247.714566 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -54.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -641.443070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.443070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.443070 (E_RNA) where: Base-Base interactions energy: -387.248 where: short stacking energy: -209.649 Base-Backbone interact. energy: -0.968 local terms energy: -253.227870 where: bonds (distance) C4'-P energy: -55.529 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -57.562 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: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -557.624677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.624677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.624677 (E_RNA) where: Base-Base interactions energy: -335.429 where: short stacking energy: -188.898 Base-Backbone interact. energy: -0.718 local terms energy: -221.477450 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -43.551 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: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -415.199492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.199492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.199492 (E_RNA) where: Base-Base interactions energy: -230.308 where: short stacking energy: -103.763 Base-Backbone interact. energy: -2.325 local terms energy: -182.566093 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -9.191 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: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -244.645924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.645924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.645924 (E_RNA) where: Base-Base interactions energy: -85.472 where: short stacking energy: -61.778 Base-Backbone interact. energy: -1.813 local terms energy: -157.360913 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: 8.836 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: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -236.856682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.856682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.856682 (E_RNA) where: Base-Base interactions energy: -78.078 where: short stacking energy: -65.183 Base-Backbone interact. energy: 1.381 local terms energy: -160.159762 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: 9.766 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: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -943.380584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.380584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.380584 (E_RNA) where: Base-Base interactions energy: -634.469 where: short stacking energy: -283.542 Base-Backbone interact. energy: 2.575 local terms energy: -311.486198 where: bonds (distance) C4'-P energy: -62.603 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -82.655 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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -911.388505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.388505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.388505 (E_RNA) where: Base-Base interactions energy: -618.961 where: short stacking energy: -251.406 Base-Backbone interact. energy: -2.970 local terms energy: -289.457751 where: bonds (distance) C4'-P energy: -56.286 bonds (distance) P-C4' energy: -60.455 flat angles C4'-P-C4' energy: -69.976 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -67.875 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: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -854.196669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.196669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.196669 (E_RNA) where: Base-Base interactions energy: -570.668 where: short stacking energy: -253.205 Base-Backbone interact. energy: 0.497 local terms energy: -284.025278 where: bonds (distance) C4'-P energy: -56.842 bonds (distance) P-C4' energy: -64.212 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -67.795 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: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -751.182763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.182763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.182763 (E_RNA) where: Base-Base interactions energy: -490.169 where: short stacking energy: -228.107 Base-Backbone interact. energy: 5.109 local terms energy: -266.123016 where: bonds (distance) C4'-P energy: -58.209 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -58.834 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: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -724.252923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.252923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.252923 (E_RNA) where: Base-Base interactions energy: -484.804 where: short stacking energy: -207.407 Base-Backbone interact. energy: -1.698 local terms energy: -237.750921 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -58.262 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -622.376211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.376211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.376211 (E_RNA) where: Base-Base interactions energy: -390.566 where: short stacking energy: -195.688 Base-Backbone interact. energy: -1.592 local terms energy: -230.218092 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -535.438857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.438857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.438857 (E_RNA) where: Base-Base interactions energy: -309.582 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.179 local terms energy: -225.677490 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -436.307588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.307588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.307588 (E_RNA) where: Base-Base interactions energy: -230.354 where: short stacking energy: -134.603 Base-Backbone interact. energy: 2.955 local terms energy: -208.908500 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -29.284 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: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -259.616469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.616469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.616469 (E_RNA) where: Base-Base interactions energy: -104.852 where: short stacking energy: -72.466 Base-Backbone interact. energy: -0.016 local terms energy: -154.748105 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: 13.856 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: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -238.907039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.907039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.907039 (E_RNA) where: Base-Base interactions energy: -80.251 where: short stacking energy: -70.293 Base-Backbone interact. energy: -0.170 local terms energy: -158.486308 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -56.563 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: 3.584 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: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -949.913034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.913034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.913034 (E_RNA) where: Base-Base interactions energy: -643.556 where: short stacking energy: -288.579 Base-Backbone interact. energy: 0.427 local terms energy: -306.783210 where: bonds (distance) C4'-P energy: -63.233 bonds (distance) P-C4' energy: -58.201 flat angles C4'-P-C4' energy: -64.375 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -81.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -940.551857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.551857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.551857 (E_RNA) where: Base-Base interactions energy: -638.587 where: short stacking energy: -272.446 Base-Backbone interact. energy: -2.705 local terms energy: -299.259805 where: bonds (distance) C4'-P energy: -63.394 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -60.946 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -77.135 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -844.589834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.589834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.589834 (E_RNA) where: Base-Base interactions energy: -569.159 where: short stacking energy: -235.584 Base-Backbone interact. energy: -1.536 local terms energy: -273.894842 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -69.294 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: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -734.135723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.135723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.135723 (E_RNA) where: Base-Base interactions energy: -467.696 where: short stacking energy: -206.812 Base-Backbone interact. energy: -1.541 local terms energy: -264.899334 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -54.784 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: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -710.596796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.596796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.596796 (E_RNA) where: Base-Base interactions energy: -469.133 where: short stacking energy: -218.000 Base-Backbone interact. energy: -0.822 local terms energy: -240.641609 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -50.047 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: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -621.924280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.924280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.924280 (E_RNA) where: Base-Base interactions energy: -383.844 where: short stacking energy: -187.528 Base-Backbone interact. energy: -0.705 local terms energy: -237.375221 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -530.824754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.824754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.824754 (E_RNA) where: Base-Base interactions energy: -314.295 where: short stacking energy: -146.914 Base-Backbone interact. energy: -0.544 local terms energy: -215.985223 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -393.417897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.417897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.417897 (E_RNA) where: Base-Base interactions energy: -218.566 where: short stacking energy: -118.070 Base-Backbone interact. energy: -0.559 local terms energy: -174.292680 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -57.580 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -3.319 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -265.470595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.470595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.470595 (E_RNA) where: Base-Base interactions energy: -96.785 where: short stacking energy: -74.926 Base-Backbone interact. energy: -2.140 local terms energy: -166.544839 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: 2.637 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: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -238.730436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.730436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.730436 (E_RNA) where: Base-Base interactions energy: -84.070 where: short stacking energy: -66.469 Base-Backbone interact. energy: -0.404 local terms energy: -154.256286 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: 9.370 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: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -952.448585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.448585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.448585 (E_RNA) where: Base-Base interactions energy: -664.339 where: short stacking energy: -275.744 Base-Backbone interact. energy: -1.283 local terms energy: -286.826229 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -59.199 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -77.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -936.804547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.804547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.804547 (E_RNA) where: Base-Base interactions energy: -627.111 where: short stacking energy: -288.638 Base-Backbone interact. energy: 1.929 local terms energy: -311.622239 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -58.718 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -80.070 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: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -860.713580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.713580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.713580 (E_RNA) where: Base-Base interactions energy: -579.114 where: short stacking energy: -238.908 Base-Backbone interact. energy: -1.328 local terms energy: -280.271224 where: bonds (distance) C4'-P energy: -53.195 bonds (distance) P-C4' energy: -60.404 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -62.869 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: 116 Temperature: 1.050000 Total energy: -758.897011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.897011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.897011 (E_RNA) where: Base-Base interactions energy: -502.537 where: short stacking energy: -223.683 Base-Backbone interact. energy: -0.697 local terms energy: -255.662638 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -61.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -669.192007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.192007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.192007 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -196.294 Base-Backbone interact. energy: -0.591 local terms energy: -240.888515 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -57.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -608.262618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.262618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.262618 (E_RNA) where: Base-Base interactions energy: -370.549 where: short stacking energy: -174.545 Base-Backbone interact. energy: -2.028 local terms energy: -235.685284 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -516.119832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.119832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.119832 (E_RNA) where: Base-Base interactions energy: -302.908 where: short stacking energy: -147.919 Base-Backbone interact. energy: -2.098 local terms energy: -211.113834 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -393.702182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.702182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.702182 (E_RNA) where: Base-Base interactions energy: -194.622 where: short stacking energy: -115.244 Base-Backbone interact. energy: -1.381 local terms energy: -197.698670 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -10.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -279.859413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.859413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.859413 (E_RNA) where: Base-Base interactions energy: -124.710 where: short stacking energy: -77.219 Base-Backbone interact. energy: 1.560 local terms energy: -156.708846 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -9.390 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: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -244.451692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.451692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.451692 (E_RNA) where: Base-Base interactions energy: -88.266 where: short stacking energy: -74.219 Base-Backbone interact. energy: 4.574 local terms energy: -160.760332 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: 6.109 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: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -959.505298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.505298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.505298 (E_RNA) where: Base-Base interactions energy: -657.219 where: short stacking energy: -269.990 Base-Backbone interact. energy: -2.199 local terms energy: -300.086931 where: bonds (distance) C4'-P energy: -62.985 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -63.683 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -74.994 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: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -941.813077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.813077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.813077 (E_RNA) where: Base-Base interactions energy: -643.438 where: short stacking energy: -291.905 Base-Backbone interact. energy: 0.424 local terms energy: -298.799311 where: bonds (distance) C4'-P energy: -55.914 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -58.208 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -88.135 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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -871.816297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.816297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.816297 (E_RNA) where: Base-Base interactions energy: -584.439 where: short stacking energy: -249.779 Base-Backbone interact. energy: -1.729 local terms energy: -285.649215 where: bonds (distance) C4'-P energy: -58.647 bonds (distance) P-C4' energy: -55.946 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -75.836 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: 117 Temperature: 1.050000 Total energy: -744.577247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.577247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.577247 (E_RNA) where: Base-Base interactions energy: -477.968 where: short stacking energy: -212.411 Base-Backbone interact. energy: -0.798 local terms energy: -265.811042 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -45.494 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: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -672.506651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.506651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.506651 (E_RNA) where: Base-Base interactions energy: -427.980 where: short stacking energy: -176.101 Base-Backbone interact. energy: -0.890 local terms energy: -243.636658 where: bonds (distance) C4'-P energy: -61.591 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -610.786919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.786919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.786919 (E_RNA) where: Base-Base interactions energy: -361.957 where: short stacking energy: -177.553 Base-Backbone interact. energy: -0.454 local terms energy: -248.375361 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -64.116 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -531.808559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.808559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.808559 (E_RNA) where: Base-Base interactions energy: -317.311 where: short stacking energy: -143.811 Base-Backbone interact. energy: 1.334 local terms energy: -215.832234 where: bonds (distance) C4'-P energy: -53.394 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -422.699909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.699909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.699909 (E_RNA) where: Base-Base interactions energy: -214.080 where: short stacking energy: -131.208 Base-Backbone interact. energy: -0.464 local terms energy: -208.155552 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -262.584966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.584966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.584966 (E_RNA) where: Base-Base interactions energy: -94.883 where: short stacking energy: -64.888 Base-Backbone interact. energy: -0.840 local terms energy: -166.861577 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: 13.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -235.731745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.731745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.731745 (E_RNA) where: Base-Base interactions energy: -78.715 where: short stacking energy: -65.994 Base-Backbone interact. energy: -0.814 local terms energy: -156.202211 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: 11.042 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: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -945.978777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.978777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.978777 (E_RNA) where: Base-Base interactions energy: -637.533 where: short stacking energy: -289.753 Base-Backbone interact. energy: -0.914 local terms energy: -307.531544 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -61.368 flat angles P-C4'-P energy: -49.772 tors. eta vs tors. theta energy: -82.928 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: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -952.487713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.487713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.487713 (E_RNA) where: Base-Base interactions energy: -638.512 where: short stacking energy: -272.577 Base-Backbone interact. energy: -1.531 local terms energy: -312.445378 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -70.965 flat angles C4'-P-C4' energy: -66.608 flat angles P-C4'-P energy: -45.317 tors. eta vs tors. theta energy: -81.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -865.396424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.396424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.396424 (E_RNA) where: Base-Base interactions energy: -582.170 where: short stacking energy: -257.326 Base-Backbone interact. energy: -3.147 local terms energy: -280.079405 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -62.609 flat angles C4'-P-C4' energy: -56.798 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -73.061 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: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -751.932108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.932108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.932108 (E_RNA) where: Base-Base interactions energy: -508.707 where: short stacking energy: -229.498 Base-Backbone interact. energy: -0.882 local terms energy: -242.342812 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -58.853 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -57.160 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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -666.018584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.018584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.018584 (E_RNA) where: Base-Base interactions energy: -419.937 where: short stacking energy: -187.645 Base-Backbone interact. energy: 0.124 local terms energy: -246.205482 where: bonds (distance) C4'-P energy: -50.370 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -51.550 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: 118 Temperature: 1.150000 Total energy: -604.034568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.034568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.034568 (E_RNA) where: Base-Base interactions energy: -361.584 where: short stacking energy: -179.672 Base-Backbone interact. energy: 0.461 local terms energy: -242.911982 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -44.172 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: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -510.629516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.629516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.629516 (E_RNA) where: Base-Base interactions energy: -311.048 where: short stacking energy: -157.965 Base-Backbone interact. energy: 0.423 local terms energy: -200.004262 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -26.574 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: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -405.441722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.441722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.441722 (E_RNA) where: Base-Base interactions energy: -208.791 where: short stacking energy: -125.951 Base-Backbone interact. energy: 2.460 local terms energy: -199.110222 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -14.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -262.205380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.205380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.205380 (E_RNA) where: Base-Base interactions energy: -107.599 where: short stacking energy: -87.428 Base-Backbone interact. energy: -2.513 local terms energy: -152.093518 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: 4.481 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: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -257.301146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.301146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.301146 (E_RNA) where: Base-Base interactions energy: -98.625 where: short stacking energy: -90.869 Base-Backbone interact. energy: 0.420 local terms energy: -159.095951 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -59.874 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: 4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -964.539444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.539444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.539444 (E_RNA) where: Base-Base interactions energy: -654.970 where: short stacking energy: -277.850 Base-Backbone interact. energy: -0.899 local terms energy: -308.670216 where: bonds (distance) C4'-P energy: -60.035 bonds (distance) P-C4' energy: -64.651 flat angles C4'-P-C4' energy: -60.136 flat angles P-C4'-P energy: -45.145 tors. eta vs tors. theta energy: -78.702 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: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -930.284281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.284281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.284281 (E_RNA) where: Base-Base interactions energy: -652.479 where: short stacking energy: -277.780 Base-Backbone interact. energy: -2.990 local terms energy: -274.815168 where: bonds (distance) C4'-P energy: -62.897 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -75.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -907.824295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.824295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.824295 (E_RNA) where: Base-Base interactions energy: -608.090 where: short stacking energy: -268.977 Base-Backbone interact. energy: 4.018 local terms energy: -303.752053 where: bonds (distance) C4'-P energy: -53.517 bonds (distance) P-C4' energy: -62.192 flat angles C4'-P-C4' energy: -67.750 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -88.431 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: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -765.640682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.640682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.640682 (E_RNA) where: Base-Base interactions energy: -508.895 where: short stacking energy: -218.949 Base-Backbone interact. energy: 0.938 local terms energy: -257.683149 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -55.845 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: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -667.856436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.856436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.856436 (E_RNA) where: Base-Base interactions energy: -434.421 where: short stacking energy: -204.321 Base-Backbone interact. energy: -0.982 local terms energy: -232.453662 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -46.038 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: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -601.874760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.874760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.874760 (E_RNA) where: Base-Base interactions energy: -387.011 where: short stacking energy: -196.762 Base-Backbone interact. energy: 1.334 local terms energy: -216.197819 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -509.816608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.816608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.816608 (E_RNA) where: Base-Base interactions energy: -291.938 where: short stacking energy: -146.622 Base-Backbone interact. energy: 0.762 local terms energy: -218.640743 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -25.356 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: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -389.599131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.599131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.599131 (E_RNA) where: Base-Base interactions energy: -212.882 where: short stacking energy: -122.431 Base-Backbone interact. energy: 0.703 local terms energy: -177.420977 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -15.933 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: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -260.912249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.912249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.912249 (E_RNA) where: Base-Base interactions energy: -92.967 where: short stacking energy: -73.704 Base-Backbone interact. energy: -1.859 local terms energy: -166.086206 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: 3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -236.316212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.316212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.316212 (E_RNA) where: Base-Base interactions energy: -76.517 where: short stacking energy: -70.415 Base-Backbone interact. energy: -0.988 local terms energy: -158.810380 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: 1.332 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: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -947.730111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.730111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.730111 (E_RNA) where: Base-Base interactions energy: -667.616 where: short stacking energy: -267.545 Base-Backbone interact. energy: -1.486 local terms energy: -278.628495 where: bonds (distance) C4'-P energy: -57.862 bonds (distance) P-C4' energy: -61.360 flat angles C4'-P-C4' energy: -62.672 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -73.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -932.608900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.608900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.608900 (E_RNA) where: Base-Base interactions energy: -634.630 where: short stacking energy: -270.394 Base-Backbone interact. energy: -2.294 local terms energy: -295.684638 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -63.276 flat angles C4'-P-C4' energy: -64.353 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -78.437 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: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -895.961665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.961665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.961665 (E_RNA) where: Base-Base interactions energy: -600.840 where: short stacking energy: -251.079 Base-Backbone interact. energy: -2.362 local terms energy: -292.760155 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -68.216 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -80.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -764.970674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.970674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.970674 (E_RNA) where: Base-Base interactions energy: -470.986 where: short stacking energy: -223.605 Base-Backbone interact. energy: -0.333 local terms energy: -293.652016 where: bonds (distance) C4'-P energy: -55.961 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -64.834 flat angles P-C4'-P energy: -49.982 tors. eta vs tors. theta energy: -67.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -677.558189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.558189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.558189 (E_RNA) where: Base-Base interactions energy: -438.480 where: short stacking energy: -200.335 Base-Backbone interact. energy: 1.121 local terms energy: -240.200135 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -55.863 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -623.684116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.684116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.684116 (E_RNA) where: Base-Base interactions energy: -373.378 where: short stacking energy: -196.403 Base-Backbone interact. energy: -0.427 local terms energy: -249.878884 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -517.238758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.238758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.238758 (E_RNA) where: Base-Base interactions energy: -323.616 where: short stacking energy: -177.767 Base-Backbone interact. energy: 0.809 local terms energy: -194.431574 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -32.849 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: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -402.883633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.883633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.883633 (E_RNA) where: Base-Base interactions energy: -199.021 where: short stacking energy: -116.087 Base-Backbone interact. energy: 0.776 local terms energy: -204.639013 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -269.422066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.422066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.422066 (E_RNA) where: Base-Base interactions energy: -91.692 where: short stacking energy: -88.462 Base-Backbone interact. energy: 1.078 local terms energy: -178.807668 where: bonds (distance) C4'-P energy: -56.925 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: 6.081 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: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -250.924973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.924973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.924973 (E_RNA) where: Base-Base interactions energy: -79.703 where: short stacking energy: -78.929 Base-Backbone interact. energy: 0.261 local terms energy: -171.483573 where: bonds (distance) C4'-P energy: -58.234 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: 1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -963.882441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.882441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.882441 (E_RNA) where: Base-Base interactions energy: -664.174 where: short stacking energy: -274.124 Base-Backbone interact. energy: -1.541 local terms energy: -298.167310 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -64.763 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -84.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -905.955461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.955461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.955461 (E_RNA) where: Base-Base interactions energy: -602.677 where: short stacking energy: -261.355 Base-Backbone interact. energy: -0.986 local terms energy: -302.292538 where: bonds (distance) C4'-P energy: -60.154 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -65.244 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -77.187 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: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -899.514174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.514174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.514174 (E_RNA) where: Base-Base interactions energy: -605.976 where: short stacking energy: -251.473 Base-Backbone interact. energy: -0.398 local terms energy: -293.139840 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -46.821 tors. eta vs tors. theta energy: -86.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -760.877685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.877685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.877685 (E_RNA) where: Base-Base interactions energy: -482.116 where: short stacking energy: -239.787 Base-Backbone interact. energy: -0.201 local terms energy: -278.560136 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -60.478 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -67.819 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: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -682.640922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.640922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.640922 (E_RNA) where: Base-Base interactions energy: -430.353 where: short stacking energy: -195.761 Base-Backbone interact. energy: -1.334 local terms energy: -250.954389 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -60.511 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -53.271 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: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -646.201660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.201660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.201660 (E_RNA) where: Base-Base interactions energy: -417.278 where: short stacking energy: -188.293 Base-Backbone interact. energy: -0.746 local terms energy: -228.177223 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -56.233 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -35.469 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: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -537.954625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.954625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.954625 (E_RNA) where: Base-Base interactions energy: -336.215 where: short stacking energy: -185.989 Base-Backbone interact. energy: -0.891 local terms energy: -200.848721 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -422.926954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.926954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.926954 (E_RNA) where: Base-Base interactions energy: -246.761 where: short stacking energy: -123.548 Base-Backbone interact. energy: 1.175 local terms energy: -177.340563 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -276.960553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.960553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.960553 (E_RNA) where: Base-Base interactions energy: -108.122 where: short stacking energy: -80.385 Base-Backbone interact. energy: -1.588 local terms energy: -167.250966 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: 11.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -253.481300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.481300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.481300 (E_RNA) where: Base-Base interactions energy: -102.122 where: short stacking energy: -77.298 Base-Backbone interact. energy: -1.098 local terms energy: -150.260410 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: 8.199 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: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -977.348619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.348619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.348619 (E_RNA) where: Base-Base interactions energy: -658.031 where: short stacking energy: -277.058 Base-Backbone interact. energy: -4.571 local terms energy: -314.746273 where: bonds (distance) C4'-P energy: -61.676 bonds (distance) P-C4' energy: -59.406 flat angles C4'-P-C4' energy: -68.973 flat angles P-C4'-P energy: -51.289 tors. eta vs tors. theta energy: -73.403 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: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -908.518059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.518059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.518059 (E_RNA) where: Base-Base interactions energy: -602.962 where: short stacking energy: -259.675 Base-Backbone interact. energy: -0.842 local terms energy: -304.713429 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -67.595 flat angles P-C4'-P energy: -42.600 tors. eta vs tors. theta energy: -77.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -875.825469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.825469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.825469 (E_RNA) where: Base-Base interactions energy: -575.244 where: short stacking energy: -255.428 Base-Backbone interact. energy: -1.398 local terms energy: -299.183039 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -47.383 tors. eta vs tors. theta energy: -74.801 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: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -738.395495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.395495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.395495 (E_RNA) where: Base-Base interactions energy: -475.841 where: short stacking energy: -213.296 Base-Backbone interact. energy: -0.571 local terms energy: -261.983748 where: bonds (distance) C4'-P energy: -53.760 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -669.008589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.008589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.008589 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -182.924 Base-Backbone interact. energy: -1.185 local terms energy: -258.430527 where: bonds (distance) C4'-P energy: -59.031 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -665.252557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.252557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.252557 (E_RNA) where: Base-Base interactions energy: -425.098 where: short stacking energy: -187.139 Base-Backbone interact. energy: -1.918 local terms energy: -238.236837 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -58.660 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -549.369734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.369734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.369734 (E_RNA) where: Base-Base interactions energy: -334.087 where: short stacking energy: -157.236 Base-Backbone interact. energy: 3.389 local terms energy: -218.671377 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -404.795332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.795332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.795332 (E_RNA) where: Base-Base interactions energy: -226.432 where: short stacking energy: -117.110 Base-Backbone interact. energy: 3.333 local terms energy: -181.696035 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -277.178953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.178953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.178953 (E_RNA) where: Base-Base interactions energy: -111.292 where: short stacking energy: -69.083 Base-Backbone interact. energy: -1.239 local terms energy: -164.647338 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: 4.013 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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -261.823029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.823029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.823029 (E_RNA) where: Base-Base interactions energy: -107.835 where: short stacking energy: -95.584 Base-Backbone interact. energy: -0.524 local terms energy: -153.464131 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -30.124 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: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -970.654878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.654878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.654878 (E_RNA) where: Base-Base interactions energy: -652.458 where: short stacking energy: -269.318 Base-Backbone interact. energy: -1.907 local terms energy: -316.290408 where: bonds (distance) C4'-P energy: -61.047 bonds (distance) P-C4' energy: -63.202 flat angles C4'-P-C4' energy: -71.392 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -72.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -904.249808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.249808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.249808 (E_RNA) where: Base-Base interactions energy: -612.780 where: short stacking energy: -255.589 Base-Backbone interact. energy: 0.433 local terms energy: -291.903185 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -53.019 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -74.120 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -890.860028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.860028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.860028 (E_RNA) where: Base-Base interactions energy: -603.259 where: short stacking energy: -268.337 Base-Backbone interact. energy: -0.743 local terms energy: -286.857214 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -65.326 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -75.662 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: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -762.982243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.982243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.982243 (E_RNA) where: Base-Base interactions energy: -491.738 where: short stacking energy: -230.555 Base-Backbone interact. energy: 0.698 local terms energy: -271.941485 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -67.364 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -65.005 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: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -667.054133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.054133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.054133 (E_RNA) where: Base-Base interactions energy: -417.244 where: short stacking energy: -212.869 Base-Backbone interact. energy: -0.304 local terms energy: -249.506815 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -59.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -614.629835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.629835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.629835 (E_RNA) where: Base-Base interactions energy: -386.580 where: short stacking energy: -189.322 Base-Backbone interact. energy: 2.045 local terms energy: -230.094843 where: bonds (distance) C4'-P energy: -52.149 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -532.463339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.463339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.463339 (E_RNA) where: Base-Base interactions energy: -323.250 where: short stacking energy: -171.429 Base-Backbone interact. energy: -2.079 local terms energy: -207.134391 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -36.009 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: 123 Temperature: 1.250000 Total energy: -399.158728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.158728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.158728 (E_RNA) where: Base-Base interactions energy: -204.534 where: short stacking energy: -116.122 Base-Backbone interact. energy: -1.445 local terms energy: -193.179122 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -8.093 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: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -270.242765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.242765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.242765 (E_RNA) where: Base-Base interactions energy: -84.049 where: short stacking energy: -71.730 Base-Backbone interact. energy: 1.201 local terms energy: -187.395209 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -5.287 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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -246.678367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.678367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.678367 (E_RNA) where: Base-Base interactions energy: -105.839 where: short stacking energy: -80.473 Base-Backbone interact. energy: -0.961 local terms energy: -139.878527 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: 6.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -940.294256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.294256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.294256 (E_RNA) where: Base-Base interactions energy: -638.957 where: short stacking energy: -281.767 Base-Backbone interact. energy: -1.601 local terms energy: -299.736727 where: bonds (distance) C4'-P energy: -62.479 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -64.705 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -80.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -924.346811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.346811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.346811 (E_RNA) where: Base-Base interactions energy: -650.874 where: short stacking energy: -272.689 Base-Backbone interact. energy: -2.260 local terms energy: -271.212946 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -70.714 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: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -878.720904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.720904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.720904 (E_RNA) where: Base-Base interactions energy: -586.813 where: short stacking energy: -260.937 Base-Backbone interact. energy: 0.932 local terms energy: -292.839652 where: bonds (distance) C4'-P energy: -61.092 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -63.842 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -70.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -751.467916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.467916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.467916 (E_RNA) where: Base-Base interactions energy: -492.707 where: short stacking energy: -231.603 Base-Backbone interact. energy: -0.988 local terms energy: -257.772947 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -59.642 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: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -703.993725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.993725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.993725 (E_RNA) where: Base-Base interactions energy: -448.748 where: short stacking energy: -213.653 Base-Backbone interact. energy: 0.052 local terms energy: -255.297733 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -65.033 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -646.928354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.928354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.928354 (E_RNA) where: Base-Base interactions energy: -397.903 where: short stacking energy: -192.486 Base-Backbone interact. energy: -0.254 local terms energy: -248.770903 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -416.401611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.401611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.401611 (E_RNA) where: Base-Base interactions energy: -214.922 where: short stacking energy: -131.951 Base-Backbone interact. energy: -0.730 local terms energy: -200.750055 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -22.240 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: 124 Temperature: 1.250000 Total energy: -523.828381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.828381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.828381 (E_RNA) where: Base-Base interactions energy: -313.571 where: short stacking energy: -162.945 Base-Backbone interact. energy: 0.293 local terms energy: -210.550237 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -56.221 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -262.766507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.766507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.766507 (E_RNA) where: Base-Base interactions energy: -80.298 where: short stacking energy: -76.753 Base-Backbone interact. energy: 4.697 local terms energy: -187.165577 where: bonds (distance) C4'-P energy: -56.461 bonds (distance) P-C4' energy: -55.876 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -5.686 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: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -224.116980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.116980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.116980 (E_RNA) where: Base-Base interactions energy: -69.090 where: short stacking energy: -55.551 Base-Backbone interact. energy: -1.114 local terms energy: -153.913672 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: 7.489 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: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -954.811265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.811265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.811265 (E_RNA) where: Base-Base interactions energy: -645.748 where: short stacking energy: -281.292 Base-Backbone interact. energy: 0.746 local terms energy: -309.809554 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -61.471 flat angles C4'-P-C4' energy: -66.020 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -90.981 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: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -913.408694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.408694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.408694 (E_RNA) where: Base-Base interactions energy: -625.432 where: short stacking energy: -251.879 Base-Backbone interact. energy: -2.377 local terms energy: -285.599652 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -60.340 flat angles C4'-P-C4' energy: -60.348 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -72.741 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: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -923.805604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.805604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.805604 (E_RNA) where: Base-Base interactions energy: -623.999 where: short stacking energy: -266.510 Base-Backbone interact. energy: -0.890 local terms energy: -298.916729 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -67.769 flat angles P-C4'-P energy: -39.974 tors. eta vs tors. theta energy: -78.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -769.761089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.761089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.761089 (E_RNA) where: Base-Base interactions energy: -496.186 where: short stacking energy: -222.782 Base-Backbone interact. energy: -0.797 local terms energy: -272.778026 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -60.779 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: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -699.857864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.857864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.857864 (E_RNA) where: Base-Base interactions energy: -452.960 where: short stacking energy: -211.795 Base-Backbone interact. energy: -1.303 local terms energy: -245.594967 where: bonds (distance) C4'-P energy: -53.061 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -653.769297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.769297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.769297 (E_RNA) where: Base-Base interactions energy: -403.897 where: short stacking energy: -187.432 Base-Backbone interact. energy: 0.892 local terms energy: -250.764087 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -65.693 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -49.027 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: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -428.230618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.230618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.230618 (E_RNA) where: Base-Base interactions energy: -237.366 where: short stacking energy: -133.491 Base-Backbone interact. energy: 0.720 local terms energy: -191.584281 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -496.145425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.145425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.145425 (E_RNA) where: Base-Base interactions energy: -293.902 where: short stacking energy: -155.482 Base-Backbone interact. energy: 3.495 local terms energy: -205.738952 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -279.130568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.130568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.130568 (E_RNA) where: Base-Base interactions energy: -81.640 where: short stacking energy: -70.822 Base-Backbone interact. energy: -0.927 local terms energy: -196.563665 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -259.007878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.007878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.007878 (E_RNA) where: Base-Base interactions energy: -113.754 where: short stacking energy: -73.088 Base-Backbone interact. energy: -2.099 local terms energy: -143.155046 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: 12.641 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: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -972.241313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.241313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.241313 (E_RNA) where: Base-Base interactions energy: -648.300 where: short stacking energy: -270.408 Base-Backbone interact. energy: 0.377 local terms energy: -324.318991 where: bonds (distance) C4'-P energy: -62.104 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -68.353 flat angles P-C4'-P energy: -45.502 tors. eta vs tors. theta energy: -86.231 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: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -929.398013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.398013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.398013 (E_RNA) where: Base-Base interactions energy: -637.488 where: short stacking energy: -260.783 Base-Backbone interact. energy: -2.556 local terms energy: -289.354234 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -63.115 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -72.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -898.586203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.586203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.586203 (E_RNA) where: Base-Base interactions energy: -592.113 where: short stacking energy: -265.600 Base-Backbone interact. energy: -1.416 local terms energy: -305.057620 where: bonds (distance) C4'-P energy: -59.742 bonds (distance) P-C4' energy: -65.017 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -77.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -759.040637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.040637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.040637 (E_RNA) where: Base-Base interactions energy: -498.061 where: short stacking energy: -223.879 Base-Backbone interact. energy: -0.489 local terms energy: -260.490628 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -60.492 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -60.972 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: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -695.479176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.479176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.479176 (E_RNA) where: Base-Base interactions energy: -443.677 where: short stacking energy: -202.758 Base-Backbone interact. energy: -1.042 local terms energy: -250.760516 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -61.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -622.202861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.202861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.202861 (E_RNA) where: Base-Base interactions energy: -374.149 where: short stacking energy: -182.278 Base-Backbone interact. energy: -2.830 local terms energy: -245.224038 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -60.920 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -50.564 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: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -533.919596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.919596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.919596 (E_RNA) where: Base-Base interactions energy: -316.374 where: short stacking energy: -157.297 Base-Backbone interact. energy: -1.492 local terms energy: -216.054261 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -27.430 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: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -407.592636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.592636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.592636 (E_RNA) where: Base-Base interactions energy: -226.939 where: short stacking energy: -128.167 Base-Backbone interact. energy: 0.538 local terms energy: -181.192465 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -15.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -307.240236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.240236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.240236 (E_RNA) where: Base-Base interactions energy: -126.153 where: short stacking energy: -77.591 Base-Backbone interact. energy: 0.641 local terms energy: -181.728822 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -56.113 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: 9.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -313.514901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.514901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.514901 (E_RNA) where: Base-Base interactions energy: -149.069 where: short stacking energy: -93.348 Base-Backbone interact. energy: -0.795 local terms energy: -163.650757 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: 2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -978.048059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.048059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.048059 (E_RNA) where: Base-Base interactions energy: -683.881 where: short stacking energy: -292.204 Base-Backbone interact. energy: -0.955 local terms energy: -293.211942 where: bonds (distance) C4'-P energy: -56.421 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -47.788 tors. eta vs tors. theta energy: -83.075 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: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -916.179470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.179470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.179470 (E_RNA) where: Base-Base interactions energy: -603.342 where: short stacking energy: -262.683 Base-Backbone interact. energy: -0.799 local terms energy: -312.039259 where: bonds (distance) C4'-P energy: -59.955 bonds (distance) P-C4' energy: -58.739 flat angles C4'-P-C4' energy: -64.445 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -87.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -894.735245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.735245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.735245 (E_RNA) where: Base-Base interactions energy: -603.351 where: short stacking energy: -254.883 Base-Backbone interact. energy: -0.196 local terms energy: -291.187936 where: bonds (distance) C4'-P energy: -59.689 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -67.763 flat angles P-C4'-P energy: -38.144 tors. eta vs tors. theta energy: -68.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -755.131935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.131935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.131935 (E_RNA) where: Base-Base interactions energy: -489.189 where: short stacking energy: -216.608 Base-Backbone interact. energy: -0.872 local terms energy: -265.070733 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -61.506 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -56.374 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: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -694.090382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.090382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.090382 (E_RNA) where: Base-Base interactions energy: -459.124 where: short stacking energy: -201.149 Base-Backbone interact. energy: -0.456 local terms energy: -234.510261 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -40.244 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: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -654.089702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.089702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.089702 (E_RNA) where: Base-Base interactions energy: -401.460 where: short stacking energy: -201.018 Base-Backbone interact. energy: -0.651 local terms energy: -251.977913 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -60.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -531.336216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.336216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.336216 (E_RNA) where: Base-Base interactions energy: -314.823 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.437 local terms energy: -216.075750 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -36.311 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: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -464.194365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.194365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.194365 (E_RNA) where: Base-Base interactions energy: -280.445 where: short stacking energy: -122.637 Base-Backbone interact. energy: -1.259 local terms energy: -182.490392 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -336.652342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.652342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.652342 (E_RNA) where: Base-Base interactions energy: -150.121 where: short stacking energy: -91.914 Base-Backbone interact. energy: -2.310 local terms energy: -184.221346 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -7.092 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: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -241.161098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.161098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.161098 (E_RNA) where: Base-Base interactions energy: -85.794 where: short stacking energy: -75.411 Base-Backbone interact. energy: -0.785 local terms energy: -154.582311 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -4.181 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: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -973.465139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.465139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.465139 (E_RNA) where: Base-Base interactions energy: -660.815 where: short stacking energy: -278.804 Base-Backbone interact. energy: -1.804 local terms energy: -310.846203 where: bonds (distance) C4'-P energy: -56.600 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -63.802 flat angles P-C4'-P energy: -48.262 tors. eta vs tors. theta energy: -89.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -910.062875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.062875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.062875 (E_RNA) where: Base-Base interactions energy: -591.099 where: short stacking energy: -267.454 Base-Backbone interact. energy: -3.191 local terms energy: -315.772967 where: bonds (distance) C4'-P energy: -65.620 bonds (distance) P-C4' energy: -61.927 flat angles C4'-P-C4' energy: -62.514 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -83.438 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: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -892.722872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.722872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.722872 (E_RNA) where: Base-Base interactions energy: -592.529 where: short stacking energy: -234.982 Base-Backbone interact. energy: -2.478 local terms energy: -297.716511 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -68.253 flat angles C4'-P-C4' energy: -65.913 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -71.960 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: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -735.339423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.339423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.339423 (E_RNA) where: Base-Base interactions energy: -489.457 where: short stacking energy: -225.547 Base-Backbone interact. energy: 0.054 local terms energy: -245.936633 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -60.857 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -60.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -666.708688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.708688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.708688 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -195.874 Base-Backbone interact. energy: -1.253 local terms energy: -248.391395 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -62.408 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -50.300 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: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -666.738169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.738169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.738169 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -204.828 Base-Backbone interact. energy: -1.448 local terms energy: -241.697405 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -61.969 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -54.266 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: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -510.732582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.732582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.732582 (E_RNA) where: Base-Base interactions energy: -318.288 where: short stacking energy: -151.875 Base-Backbone interact. energy: -1.176 local terms energy: -191.268617 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -486.030801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.030801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.030801 (E_RNA) where: Base-Base interactions energy: -290.956 where: short stacking energy: -147.359 Base-Backbone interact. energy: 0.153 local terms energy: -195.227703 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -329.230158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.230158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.230158 (E_RNA) where: Base-Base interactions energy: -175.651 where: short stacking energy: -102.347 Base-Backbone interact. energy: 5.988 local terms energy: -159.567411 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -230.959838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.959838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.959838 (E_RNA) where: Base-Base interactions energy: -91.403 where: short stacking energy: -69.122 Base-Backbone interact. energy: 0.196 local terms energy: -139.752553 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: 8.970 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: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -978.880478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.880478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.880478 (E_RNA) where: Base-Base interactions energy: -668.989 where: short stacking energy: -295.523 Base-Backbone interact. energy: -0.807 local terms energy: -309.084836 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -67.955 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -82.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -918.083390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.083390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.083390 (E_RNA) where: Base-Base interactions energy: -622.413 where: short stacking energy: -274.129 Base-Backbone interact. energy: 2.169 local terms energy: -297.839552 where: bonds (distance) C4'-P energy: -60.437 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -66.345 flat angles P-C4'-P energy: -45.089 tors. eta vs tors. theta energy: -73.398 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: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -885.763730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.763730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.763730 (E_RNA) where: Base-Base interactions energy: -600.117 where: short stacking energy: -273.307 Base-Backbone interact. energy: -0.352 local terms energy: -285.294852 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -61.756 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -82.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -722.361943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.361943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.361943 (E_RNA) where: Base-Base interactions energy: -455.605 where: short stacking energy: -222.211 Base-Backbone interact. energy: 0.202 local terms energy: -266.958919 where: bonds (distance) C4'-P energy: -57.967 bonds (distance) P-C4' energy: -55.580 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -59.500 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: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -733.824774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.824774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.824774 (E_RNA) where: Base-Base interactions energy: -465.327 where: short stacking energy: -216.297 Base-Backbone interact. energy: 0.336 local terms energy: -268.833266 where: bonds (distance) C4'-P energy: -61.558 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -61.785 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: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -643.064973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.064973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.064973 (E_RNA) where: Base-Base interactions energy: -401.997 where: short stacking energy: -184.711 Base-Backbone interact. energy: -3.483 local terms energy: -237.584776 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -560.037491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.037491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.037491 (E_RNA) where: Base-Base interactions energy: -332.716 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.071 local terms energy: -227.250647 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -57.386 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -31.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -497.350796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.350796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.350796 (E_RNA) where: Base-Base interactions energy: -289.611 where: short stacking energy: -137.463 Base-Backbone interact. energy: -0.367 local terms energy: -207.373325 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -17.239 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: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -359.513423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.513423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.513423 (E_RNA) where: Base-Base interactions energy: -193.965 where: short stacking energy: -103.074 Base-Backbone interact. energy: -0.706 local terms energy: -164.841896 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -265.501149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.501149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.501149 (E_RNA) where: Base-Base interactions energy: -115.735 where: short stacking energy: -89.741 Base-Backbone interact. energy: 3.282 local terms energy: -153.048294 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -25.889 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: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -972.094894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.094894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.094894 (E_RNA) where: Base-Base interactions energy: -661.039 where: short stacking energy: -292.197 Base-Backbone interact. energy: -1.377 local terms energy: -309.678411 where: bonds (distance) C4'-P energy: -54.418 bonds (distance) P-C4' energy: -57.448 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -52.124 tors. eta vs tors. theta energy: -86.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -925.275877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.275877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.275877 (E_RNA) where: Base-Base interactions energy: -627.294 where: short stacking energy: -266.816 Base-Backbone interact. energy: -1.702 local terms energy: -296.280542 where: bonds (distance) C4'-P energy: -59.732 bonds (distance) P-C4' energy: -56.660 flat angles C4'-P-C4' energy: -61.158 flat angles P-C4'-P energy: -45.631 tors. eta vs tors. theta energy: -73.099 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: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -896.069465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.069465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.069465 (E_RNA) where: Base-Base interactions energy: -611.088 where: short stacking energy: -264.343 Base-Backbone interact. energy: -1.103 local terms energy: -283.878419 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -77.627 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: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -707.479817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.479817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.479817 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -205.718 Base-Backbone interact. energy: -1.007 local terms energy: -283.610840 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -59.616 flat angles P-C4'-P energy: -50.717 tors. eta vs tors. theta energy: -57.745 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: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -668.090522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.090522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.090522 (E_RNA) where: Base-Base interactions energy: -419.077 where: short stacking energy: -216.653 Base-Backbone interact. energy: -1.551 local terms energy: -247.462354 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -55.888 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: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -734.496993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.496993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.496993 (E_RNA) where: Base-Base interactions energy: -474.985 where: short stacking energy: -212.299 Base-Backbone interact. energy: 0.327 local terms energy: -259.839020 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -59.318 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -60.775 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: 130 Temperature: 1.200000 Total energy: -556.351619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.351619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.351619 (E_RNA) where: Base-Base interactions energy: -340.937 where: short stacking energy: -159.572 Base-Backbone interact. energy: -0.891 local terms energy: -214.524282 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -59.086 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -28.787 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: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -522.695589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.695589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.695589 (E_RNA) where: Base-Base interactions energy: -312.412 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.784 local terms energy: -209.499909 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -355.809970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.809970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.809970 (E_RNA) where: Base-Base interactions energy: -179.100 where: short stacking energy: -106.511 Base-Backbone interact. energy: -1.221 local terms energy: -175.489624 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -9.006 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: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -256.273423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.273423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.273423 (E_RNA) where: Base-Base interactions energy: -98.472 where: short stacking energy: -85.795 Base-Backbone interact. energy: -1.273 local terms energy: -156.528066 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -10.803 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: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -969.439832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.439832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.439832 (E_RNA) where: Base-Base interactions energy: -660.779 where: short stacking energy: -277.448 Base-Backbone interact. energy: -0.979 local terms energy: -307.682059 where: bonds (distance) C4'-P energy: -57.612 bonds (distance) P-C4' energy: -55.607 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -49.298 tors. eta vs tors. theta energy: -81.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -915.021846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.021846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.021846 (E_RNA) where: Base-Base interactions energy: -616.958 where: short stacking energy: -274.128 Base-Backbone interact. energy: -1.712 local terms energy: -296.352570 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -62.544 flat angles P-C4'-P energy: -47.463 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: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -898.998655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.998655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.998655 (E_RNA) where: Base-Base interactions energy: -612.451 where: short stacking energy: -249.486 Base-Backbone interact. energy: -0.316 local terms energy: -286.231796 where: bonds (distance) C4'-P energy: -57.117 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -72.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -680.243899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.243899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.243899 (E_RNA) where: Base-Base interactions energy: -413.736 where: short stacking energy: -200.485 Base-Backbone interact. energy: -1.106 local terms energy: -265.401410 where: bonds (distance) C4'-P energy: -60.451 bonds (distance) P-C4' energy: -58.403 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -52.530 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: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -679.345727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.345727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.345727 (E_RNA) where: Base-Base interactions energy: -412.003 where: short stacking energy: -200.311 Base-Backbone interact. energy: -1.724 local terms energy: -265.618847 where: bonds (distance) C4'-P energy: -62.834 bonds (distance) P-C4' energy: -59.228 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -53.770 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: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -656.015715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.015715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.015715 (E_RNA) where: Base-Base interactions energy: -414.208 where: short stacking energy: -186.971 Base-Backbone interact. energy: -0.757 local terms energy: -241.050807 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -37.054 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: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -525.468898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.468898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.468898 (E_RNA) where: Base-Base interactions energy: -314.012 where: short stacking energy: -156.292 Base-Backbone interact. energy: -1.079 local terms energy: -210.378341 where: bonds (distance) C4'-P energy: -58.186 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -26.769 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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -500.809703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.809703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.809703 (E_RNA) where: Base-Base interactions energy: -287.444 where: short stacking energy: -132.642 Base-Backbone interact. energy: -2.090 local terms energy: -211.276026 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -385.697576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.697576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.697576 (E_RNA) where: Base-Base interactions energy: -206.655 where: short stacking energy: -118.808 Base-Backbone interact. energy: 0.512 local terms energy: -179.554414 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -41.031 tors. eta vs tors. theta energy: -13.714 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -242.295016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.295016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.295016 (E_RNA) where: Base-Base interactions energy: -73.532 where: short stacking energy: -64.031 Base-Backbone interact. energy: -2.136 local terms energy: -166.626892 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: 9.133 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: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -974.233010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.233010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.233010 (E_RNA) where: Base-Base interactions energy: -651.645 where: short stacking energy: -301.202 Base-Backbone interact. energy: -1.176 local terms energy: -321.411913 where: bonds (distance) C4'-P energy: -53.826 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -69.349 flat angles P-C4'-P energy: -51.271 tors. eta vs tors. theta energy: -91.756 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: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -905.243743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.243743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.243743 (E_RNA) where: Base-Base interactions energy: -621.564 where: short stacking energy: -281.838 Base-Backbone interact. energy: -0.464 local terms energy: -283.215964 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -79.939 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: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -853.205792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.205792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.205792 (E_RNA) where: Base-Base interactions energy: -559.300 where: short stacking energy: -245.562 Base-Backbone interact. energy: -1.828 local terms energy: -292.077768 where: bonds (distance) C4'-P energy: -55.263 bonds (distance) P-C4' energy: -62.322 flat angles C4'-P-C4' energy: -67.002 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -68.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -713.654302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.654302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.654302 (E_RNA) where: Base-Base interactions energy: -437.741 where: short stacking energy: -201.434 Base-Backbone interact. energy: -2.073 local terms energy: -273.840291 where: bonds (distance) C4'-P energy: -57.102 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -69.701 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -49.181 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: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -675.533211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.533211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.533211 (E_RNA) where: Base-Base interactions energy: -412.100 where: short stacking energy: -201.022 Base-Backbone interact. energy: -0.981 local terms energy: -262.451553 where: bonds (distance) C4'-P energy: -59.461 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -61.822 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -658.276056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.276056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.276056 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -199.839 Base-Backbone interact. energy: 0.469 local terms energy: -240.080562 where: bonds (distance) C4'-P energy: -56.580 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -43.063 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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -533.381701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.381701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.381701 (E_RNA) where: Base-Base interactions energy: -306.967 where: short stacking energy: -154.947 Base-Backbone interact. energy: 1.781 local terms energy: -228.195981 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -35.369 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: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -525.643979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.643979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.643979 (E_RNA) where: Base-Base interactions energy: -327.378 where: short stacking energy: -148.105 Base-Backbone interact. energy: 2.127 local terms energy: -200.393001 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -328.136030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.136030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.136030 (E_RNA) where: Base-Base interactions energy: -151.340 where: short stacking energy: -106.549 Base-Backbone interact. energy: -0.716 local terms energy: -176.079847 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -237.767847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.767847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.767847 (E_RNA) where: Base-Base interactions energy: -80.330 where: short stacking energy: -70.847 Base-Backbone interact. energy: 0.825 local terms energy: -158.262697 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -968.719842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.719842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.719842 (E_RNA) where: Base-Base interactions energy: -669.267 where: short stacking energy: -284.480 Base-Backbone interact. energy: 0.788 local terms energy: -300.240242 where: bonds (distance) C4'-P energy: -55.309 bonds (distance) P-C4' energy: -64.616 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -86.614 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: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -887.274273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.274273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.274273 (E_RNA) where: Base-Base interactions energy: -600.970 where: short stacking energy: -260.649 Base-Backbone interact. energy: 0.460 local terms energy: -286.763530 where: bonds (distance) C4'-P energy: -62.025 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -74.451 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: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -879.204928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.204928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.204928 (E_RNA) where: Base-Base interactions energy: -582.819 where: short stacking energy: -272.822 Base-Backbone interact. energy: -1.064 local terms energy: -295.321663 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -68.007 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -80.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -694.910423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.910423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.910423 (E_RNA) where: Base-Base interactions energy: -430.671 where: short stacking energy: -205.166 Base-Backbone interact. energy: -1.337 local terms energy: -262.902488 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -64.712 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -639.380435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.380435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.380435 (E_RNA) where: Base-Base interactions energy: -396.284 where: short stacking energy: -187.549 Base-Backbone interact. energy: -0.404 local terms energy: -242.692422 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -683.951057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.951057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.951057 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -199.955 Base-Backbone interact. energy: -0.955 local terms energy: -254.130112 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -58.012 flat angles C4'-P-C4' energy: -59.385 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -544.640842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.640842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.640842 (E_RNA) where: Base-Base interactions energy: -312.393 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.159 local terms energy: -232.089454 where: bonds (distance) C4'-P energy: -53.267 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -34.277 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: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -526.791578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.791578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.791578 (E_RNA) where: Base-Base interactions energy: -306.888 where: short stacking energy: -144.293 Base-Backbone interact. energy: -0.529 local terms energy: -219.375101 where: bonds (distance) C4'-P energy: -58.442 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -26.088 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: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -343.887974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.887974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.887974 (E_RNA) where: Base-Base interactions energy: -172.143 where: short stacking energy: -104.200 Base-Backbone interact. energy: -2.183 local terms energy: -169.562115 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -3.085 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: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -233.229713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.229713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.229713 (E_RNA) where: Base-Base interactions energy: -80.639 where: short stacking energy: -67.229 Base-Backbone interact. energy: 2.679 local terms energy: -155.269762 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: 7.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -972.775664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.775664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.775664 (E_RNA) where: Base-Base interactions energy: -649.451 where: short stacking energy: -299.805 Base-Backbone interact. energy: -0.719 local terms energy: -322.606436 where: bonds (distance) C4'-P energy: -61.687 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -65.429 flat angles P-C4'-P energy: -49.312 tors. eta vs tors. theta energy: -87.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -895.863499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.863499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.863499 (E_RNA) where: Base-Base interactions energy: -600.520 where: short stacking energy: -268.150 Base-Backbone interact. energy: -1.228 local terms energy: -294.115854 where: bonds (distance) C4'-P energy: -63.030 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -66.920 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -71.017 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: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -895.948476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.948476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.948476 (E_RNA) where: Base-Base interactions energy: -588.047 where: short stacking energy: -260.240 Base-Backbone interact. energy: -0.616 local terms energy: -307.285569 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -60.538 flat angles C4'-P-C4' energy: -68.131 flat angles P-C4'-P energy: -52.930 tors. eta vs tors. theta energy: -79.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -710.508917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.508917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.508917 (E_RNA) where: Base-Base interactions energy: -441.266 where: short stacking energy: -223.972 Base-Backbone interact. energy: 0.099 local terms energy: -269.342354 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -44.143 tors. eta vs tors. theta energy: -58.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -631.954450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.954450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.954450 (E_RNA) where: Base-Base interactions energy: -414.550 where: short stacking energy: -197.957 Base-Backbone interact. energy: -0.696 local terms energy: -216.708028 where: bonds (distance) C4'-P energy: -52.131 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -647.659922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.659922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.659922 (E_RNA) where: Base-Base interactions energy: -396.414 where: short stacking energy: -193.355 Base-Backbone interact. energy: -2.356 local terms energy: -248.889947 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -51.254 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: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -505.445457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.445457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.445457 (E_RNA) where: Base-Base interactions energy: -289.980 where: short stacking energy: -139.631 Base-Backbone interact. energy: 0.511 local terms energy: -215.976670 where: bonds (distance) C4'-P energy: -53.287 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -26.482 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: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -491.400602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.400602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.400602 (E_RNA) where: Base-Base interactions energy: -297.410 where: short stacking energy: -144.737 Base-Backbone interact. energy: -1.780 local terms energy: -192.210284 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -322.352862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.352862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.352862 (E_RNA) where: Base-Base interactions energy: -135.800 where: short stacking energy: -80.196 Base-Backbone interact. energy: 0.621 local terms energy: -187.173845 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: 6.369 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -269.320315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.320315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.320315 (E_RNA) where: Base-Base interactions energy: -91.458 where: short stacking energy: -81.588 Base-Backbone interact. energy: 0.691 local terms energy: -178.553566 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -7.550 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: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -975.145451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.145451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.145451 (E_RNA) where: Base-Base interactions energy: -655.023 where: short stacking energy: -306.142 Base-Backbone interact. energy: -1.665 local terms energy: -318.458040 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -62.744 flat angles C4'-P-C4' energy: -69.300 flat angles P-C4'-P energy: -47.916 tors. eta vs tors. theta energy: -87.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -894.007419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.007419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.007419 (E_RNA) where: Base-Base interactions energy: -595.955 where: short stacking energy: -253.908 Base-Backbone interact. energy: -0.631 local terms energy: -297.421548 where: bonds (distance) C4'-P energy: -62.316 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -63.139 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -74.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -865.978831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.978831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.978831 (E_RNA) where: Base-Base interactions energy: -569.770 where: short stacking energy: -259.124 Base-Backbone interact. energy: -0.308 local terms energy: -295.901453 where: bonds (distance) C4'-P energy: -61.575 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -74.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -682.270441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.270441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.270441 (E_RNA) where: Base-Base interactions energy: -442.873 where: short stacking energy: -210.061 Base-Backbone interact. energy: -1.973 local terms energy: -237.424472 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -47.361 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: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -660.016649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.016649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.016649 (E_RNA) where: Base-Base interactions energy: -416.674 where: short stacking energy: -208.936 Base-Backbone interact. energy: 0.237 local terms energy: -243.579469 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -60.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -633.282096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.282096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.282096 (E_RNA) where: Base-Base interactions energy: -404.046 where: short stacking energy: -169.236 Base-Backbone interact. energy: -1.709 local terms energy: -227.526776 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -40.193 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: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -531.556569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.556569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.556569 (E_RNA) where: Base-Base interactions energy: -309.005 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.582 local terms energy: -221.969961 where: bonds (distance) C4'-P energy: -60.282 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -30.982 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: 135 Temperature: 1.250000 Total energy: -514.006165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.006165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.006165 (E_RNA) where: Base-Base interactions energy: -326.490 where: short stacking energy: -162.535 Base-Backbone interact. energy: 1.301 local terms energy: -188.817114 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -30.179 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: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -375.407771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.407771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.407771 (E_RNA) where: Base-Base interactions energy: -195.930 where: short stacking energy: -126.511 Base-Backbone interact. energy: -0.998 local terms energy: -178.479651 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -9.312 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -247.675870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.675870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.675870 (E_RNA) where: Base-Base interactions energy: -77.108 where: short stacking energy: -67.206 Base-Backbone interact. energy: 0.973 local terms energy: -171.540991 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: 5.682 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: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -969.305677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.305677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.305677 (E_RNA) where: Base-Base interactions energy: -644.945 where: short stacking energy: -287.800 Base-Backbone interact. energy: 0.191 local terms energy: -324.551381 where: bonds (distance) C4'-P energy: -57.943 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -66.904 flat angles P-C4'-P energy: -49.509 tors. eta vs tors. theta energy: -92.348 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -889.658619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.658619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.658619 (E_RNA) where: Base-Base interactions energy: -599.145 where: short stacking energy: -258.875 Base-Backbone interact. energy: 0.373 local terms energy: -290.885789 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -58.618 flat angles C4'-P-C4' energy: -68.623 flat angles P-C4'-P energy: -39.377 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: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -909.708921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.708921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.708921 (E_RNA) where: Base-Base interactions energy: -614.798 where: short stacking energy: -276.522 Base-Backbone interact. energy: -1.618 local terms energy: -293.292420 where: bonds (distance) C4'-P energy: -60.051 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -63.685 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -84.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -688.513658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.513658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.513658 (E_RNA) where: Base-Base interactions energy: -448.596 where: short stacking energy: -208.357 Base-Backbone interact. energy: -1.834 local terms energy: -238.083326 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -664.523511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.523511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.523511 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -215.405 Base-Backbone interact. energy: -1.213 local terms energy: -244.359769 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -56.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -638.704723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.704723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.704723 (E_RNA) where: Base-Base interactions energy: -392.144 where: short stacking energy: -186.278 Base-Backbone interact. energy: 1.276 local terms energy: -247.836924 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -590.472420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.472420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.472420 (E_RNA) where: Base-Base interactions energy: -353.258 where: short stacking energy: -167.420 Base-Backbone interact. energy: 2.005 local terms energy: -239.218845 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -60.131 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -513.248817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.248817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.248817 (E_RNA) where: Base-Base interactions energy: -319.755 where: short stacking energy: -137.429 Base-Backbone interact. energy: -0.830 local terms energy: -192.663750 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -17.947 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: 136 Temperature: 1.300000 Total energy: -380.632240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.632240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.632240 (E_RNA) where: Base-Base interactions energy: -190.664 where: short stacking energy: -86.553 Base-Backbone interact. energy: -2.392 local terms energy: -187.576178 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -56.533 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -5.015 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: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -315.142677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.142677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.142677 (E_RNA) where: Base-Base interactions energy: -157.445 where: short stacking energy: -102.509 Base-Backbone interact. energy: -2.033 local terms energy: -155.665090 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -966.204618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.204618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.204618 (E_RNA) where: Base-Base interactions energy: -668.081 where: short stacking energy: -289.240 Base-Backbone interact. energy: -0.500 local terms energy: -297.623230 where: bonds (distance) C4'-P energy: -62.536 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -63.113 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -84.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -922.328746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.328746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.328746 (E_RNA) where: Base-Base interactions energy: -611.670 where: short stacking energy: -268.840 Base-Backbone interact. energy: -0.382 local terms energy: -310.275829 where: bonds (distance) C4'-P energy: -58.936 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -63.470 flat angles P-C4'-P energy: -46.694 tors. eta vs tors. theta energy: -83.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -849.829016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.829016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.829016 (E_RNA) where: Base-Base interactions energy: -578.025 where: short stacking energy: -252.856 Base-Backbone interact. energy: 0.426 local terms energy: -272.229867 where: bonds (distance) C4'-P energy: -57.496 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -62.250 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: 137 Temperature: 1.050000 Total energy: -722.336790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.336790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.336790 (E_RNA) where: Base-Base interactions energy: -474.876 where: short stacking energy: -221.594 Base-Backbone interact. energy: -0.142 local terms energy: -247.318615 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -670.862150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.862150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.862150 (E_RNA) where: Base-Base interactions energy: -406.172 where: short stacking energy: -193.544 Base-Backbone interact. energy: 0.305 local terms energy: -264.995505 where: bonds (distance) C4'-P energy: -59.941 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -60.484 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -640.115827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.115827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.115827 (E_RNA) where: Base-Base interactions energy: -407.173 where: short stacking energy: -198.397 Base-Backbone interact. energy: -0.943 local terms energy: -232.000465 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -544.452628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.452628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.452628 (E_RNA) where: Base-Base interactions energy: -332.367 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.871 local terms energy: -211.215187 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -25.870 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: 137 Temperature: 1.250000 Total energy: -487.447602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.447602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.447602 (E_RNA) where: Base-Base interactions energy: -284.537 where: short stacking energy: -140.493 Base-Backbone interact. energy: -0.595 local terms energy: -202.315510 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -55.329 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -26.086 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: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -385.154518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.154518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.154518 (E_RNA) where: Base-Base interactions energy: -192.488 where: short stacking energy: -114.532 Base-Backbone interact. energy: 0.690 local terms energy: -193.357305 where: bonds (distance) C4'-P energy: -58.214 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -16.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -240.361225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.361225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.361225 (E_RNA) where: Base-Base interactions energy: -101.381 where: short stacking energy: -73.685 Base-Backbone interact. energy: 0.994 local terms energy: -139.973546 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: 7.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -979.237329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.237329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.237329 (E_RNA) where: Base-Base interactions energy: -666.675 where: short stacking energy: -278.055 Base-Backbone interact. energy: -1.467 local terms energy: -311.095413 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -60.900 flat angles C4'-P-C4' energy: -68.869 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -90.183 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: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -919.018139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.018139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.018139 (E_RNA) where: Base-Base interactions energy: -617.055 where: short stacking energy: -267.508 Base-Backbone interact. energy: -2.668 local terms energy: -299.295030 where: bonds (distance) C4'-P energy: -59.157 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -87.995 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: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -843.540107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.540107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.540107 (E_RNA) where: Base-Base interactions energy: -546.197 where: short stacking energy: -238.764 Base-Backbone interact. energy: 1.215 local terms energy: -298.558054 where: bonds (distance) C4'-P energy: -63.249 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -69.715 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -68.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -707.864499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.864499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.864499 (E_RNA) where: Base-Base interactions energy: -467.622 where: short stacking energy: -204.100 Base-Backbone interact. energy: 1.098 local terms energy: -241.340994 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -53.936 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -635.962296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.962296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.962296 (E_RNA) where: Base-Base interactions energy: -391.474 where: short stacking energy: -200.862 Base-Backbone interact. energy: -0.454 local terms energy: -244.034414 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -55.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -633.094229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.094229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.094229 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -204.694 Base-Backbone interact. energy: 0.385 local terms energy: -241.099382 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -57.798 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -48.445 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: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -589.323442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.323442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.323442 (E_RNA) where: Base-Base interactions energy: -369.545 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.988 local terms energy: -218.790532 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -27.427 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: 138 Temperature: 1.250000 Total energy: -493.756112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.756112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.756112 (E_RNA) where: Base-Base interactions energy: -282.795 where: short stacking energy: -132.982 Base-Backbone interact. energy: -1.892 local terms energy: -209.069664 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -18.274 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: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -361.544219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.544219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.544219 (E_RNA) where: Base-Base interactions energy: -182.816 where: short stacking energy: -119.148 Base-Backbone interact. energy: -0.478 local terms energy: -178.249670 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -274.716750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.716750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.716750 (E_RNA) where: Base-Base interactions energy: -117.497 where: short stacking energy: -70.790 Base-Backbone interact. energy: -1.148 local terms energy: -156.071219 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: 6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -979.828445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.828445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.828445 (E_RNA) where: Base-Base interactions energy: -670.225 where: short stacking energy: -289.271 Base-Backbone interact. energy: -0.578 local terms energy: -309.025255 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -61.510 flat angles C4'-P-C4' energy: -65.499 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -91.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -930.858384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.858384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.858384 (E_RNA) where: Base-Base interactions energy: -632.601 where: short stacking energy: -276.059 Base-Backbone interact. energy: -2.288 local terms energy: -295.970071 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -41.901 tors. eta vs tors. theta energy: -81.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -830.802688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.802688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.802688 (E_RNA) where: Base-Base interactions energy: -549.126 where: short stacking energy: -238.298 Base-Backbone interact. energy: -0.744 local terms energy: -280.932222 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -61.093 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -65.825 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: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -749.014754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.014754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.014754 (E_RNA) where: Base-Base interactions energy: -493.849 where: short stacking energy: -219.194 Base-Backbone interact. energy: -0.981 local terms energy: -254.184123 where: bonds (distance) C4'-P energy: -58.892 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -65.928 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -43.984 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: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -671.030083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.030083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.030083 (E_RNA) where: Base-Base interactions energy: -420.336 where: short stacking energy: -208.751 Base-Backbone interact. energy: 3.064 local terms energy: -253.757608 where: bonds (distance) C4'-P energy: -55.329 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -620.283357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.283357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.283357 (E_RNA) where: Base-Base interactions energy: -370.390 where: short stacking energy: -181.311 Base-Backbone interact. energy: -0.121 local terms energy: -249.772629 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -56.185 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: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -539.587140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.587140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.587140 (E_RNA) where: Base-Base interactions energy: -333.059 where: short stacking energy: -175.711 Base-Backbone interact. energy: -0.980 local terms energy: -205.547348 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -57.598 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -562.377068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.377068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.377068 (E_RNA) where: Base-Base interactions energy: -336.132 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.596 local terms energy: -225.649505 where: bonds (distance) C4'-P energy: -56.168 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -33.810 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: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -394.169354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.169354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.169354 (E_RNA) where: Base-Base interactions energy: -201.547 where: short stacking energy: -113.958 Base-Backbone interact. energy: 3.260 local terms energy: -195.882175 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -24.152 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: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -245.165420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.165420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.165420 (E_RNA) where: Base-Base interactions energy: -101.542 where: short stacking energy: -73.891 Base-Backbone interact. energy: -0.522 local terms energy: -143.101699 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -0.026 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: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -980.324224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.324224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.324224 (E_RNA) where: Base-Base interactions energy: -673.350 where: short stacking energy: -299.157 Base-Backbone interact. energy: -1.915 local terms energy: -305.059342 where: bonds (distance) C4'-P energy: -56.535 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -66.129 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -84.946 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: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -930.976286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.976286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.976286 (E_RNA) where: Base-Base interactions energy: -615.848 where: short stacking energy: -270.076 Base-Backbone interact. energy: -2.047 local terms energy: -313.081321 where: bonds (distance) C4'-P energy: -60.180 bonds (distance) P-C4' energy: -56.876 flat angles C4'-P-C4' energy: -65.289 flat angles P-C4'-P energy: -49.627 tors. eta vs tors. theta energy: -81.108 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: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -855.938752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.938752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.938752 (E_RNA) where: Base-Base interactions energy: -582.680 where: short stacking energy: -243.364 Base-Backbone interact. energy: -1.558 local terms energy: -271.700794 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -65.171 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -62.689 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: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -751.089636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.089636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.089636 (E_RNA) where: Base-Base interactions energy: -492.548 where: short stacking energy: -225.873 Base-Backbone interact. energy: -0.687 local terms energy: -257.854931 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -55.531 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: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -733.753051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.753051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.753051 (E_RNA) where: Base-Base interactions energy: -475.582 where: short stacking energy: -222.855 Base-Backbone interact. energy: -1.840 local terms energy: -256.330506 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -54.835 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -55.481 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: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -625.617390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.617390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.617390 (E_RNA) where: Base-Base interactions energy: -382.113 where: short stacking energy: -188.574 Base-Backbone interact. energy: -1.217 local terms energy: -242.287184 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -53.068 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: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -526.250130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.250130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.250130 (E_RNA) where: Base-Base interactions energy: -321.918 where: short stacking energy: -155.884 Base-Backbone interact. energy: 4.013 local terms energy: -208.344818 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -26.071 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: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -549.190598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.190598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.190598 (E_RNA) where: Base-Base interactions energy: -354.552 where: short stacking energy: -142.485 Base-Backbone interact. energy: -2.442 local terms energy: -192.196620 where: bonds (distance) C4'-P energy: -54.604 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -14.710 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: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -361.059462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.059462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.059462 (E_RNA) where: Base-Base interactions energy: -174.196 where: short stacking energy: -103.167 Base-Backbone interact. energy: -1.073 local terms energy: -185.790395 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -11.043 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: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -228.478150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.478150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.478150 (E_RNA) where: Base-Base interactions energy: -62.822 where: short stacking energy: -62.391 Base-Backbone interact. energy: -1.780 local terms energy: -163.875257 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -21.499 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: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -973.161224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.161224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.161224 (E_RNA) where: Base-Base interactions energy: -678.264 where: short stacking energy: -287.787 Base-Backbone interact. energy: -1.747 local terms energy: -293.150284 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -88.202 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: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -939.656463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.656463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.656463 (E_RNA) where: Base-Base interactions energy: -633.296 where: short stacking energy: -280.369 Base-Backbone interact. energy: -0.544 local terms energy: -305.816767 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -59.399 flat angles C4'-P-C4' energy: -67.013 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -88.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -855.880336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.880336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.880336 (E_RNA) where: Base-Base interactions energy: -586.915 where: short stacking energy: -238.613 Base-Backbone interact. energy: -1.195 local terms energy: -267.770917 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -62.457 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -65.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -769.145601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.145601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.145601 (E_RNA) where: Base-Base interactions energy: -510.194 where: short stacking energy: -234.893 Base-Backbone interact. energy: 1.162 local terms energy: -260.114320 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -731.817016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.817016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.817016 (E_RNA) where: Base-Base interactions energy: -476.549 where: short stacking energy: -214.935 Base-Backbone interact. energy: 0.164 local terms energy: -255.432253 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -60.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -637.063345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.063345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.063345 (E_RNA) where: Base-Base interactions energy: -401.396 where: short stacking energy: -204.887 Base-Backbone interact. energy: -0.982 local terms energy: -234.685429 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -55.148 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: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -578.608477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.608477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.608477 (E_RNA) where: Base-Base interactions energy: -361.244 where: short stacking energy: -179.572 Base-Backbone interact. energy: -0.440 local terms energy: -216.924381 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -575.195320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.195320 (E_RNA) where: Base-Base interactions energy: -364.596 where: short stacking energy: -166.725 Base-Backbone interact. energy: 0.371 local terms energy: -210.970329 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -314.393115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.393115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.393115 (E_RNA) where: Base-Base interactions energy: -135.079 where: short stacking energy: -76.784 Base-Backbone interact. energy: -3.820 local terms energy: -175.493857 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: 5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -239.638961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.638961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.638961 (E_RNA) where: Base-Base interactions energy: -74.772 where: short stacking energy: -65.543 Base-Backbone interact. energy: 0.045 local terms energy: -164.912053 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: 3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -930.783574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.783574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.783574 (E_RNA) where: Base-Base interactions energy: -639.575 where: short stacking energy: -279.038 Base-Backbone interact. energy: -1.892 local terms energy: -289.316811 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -78.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -963.356326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.356326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.356326 (E_RNA) where: Base-Base interactions energy: -648.261 where: short stacking energy: -283.372 Base-Backbone interact. energy: -0.523 local terms energy: -314.572441 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -57.747 flat angles C4'-P-C4' energy: -63.715 flat angles P-C4'-P energy: -47.308 tors. eta vs tors. theta energy: -88.652 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: 142 Temperature: 1.000000 Total energy: -905.068085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.068085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.068085 (E_RNA) where: Base-Base interactions energy: -617.632 where: short stacking energy: -265.705 Base-Backbone interact. energy: 4.847 local terms energy: -292.283707 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -60.090 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -42.738 tors. eta vs tors. theta energy: -80.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -748.951496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.951496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.951496 (E_RNA) where: Base-Base interactions energy: -488.696 where: short stacking energy: -199.428 Base-Backbone interact. energy: 1.888 local terms energy: -262.143634 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -726.520815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.520815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.520815 (E_RNA) where: Base-Base interactions energy: -457.215 where: short stacking energy: -195.163 Base-Backbone interact. energy: -1.238 local terms energy: -268.067822 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -58.644 flat angles C4'-P-C4' energy: -62.352 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -51.624 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: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -651.595765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.595765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.595765 (E_RNA) where: Base-Base interactions energy: -408.389 where: short stacking energy: -188.906 Base-Backbone interact. energy: -0.183 local terms energy: -243.023651 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -58.018 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -593.018262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.018262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.018262 (E_RNA) where: Base-Base interactions energy: -367.800 where: short stacking energy: -172.836 Base-Backbone interact. energy: -2.384 local terms energy: -222.833777 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -41.830 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: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -535.938555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.938555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.938555 (E_RNA) where: Base-Base interactions energy: -304.897 where: short stacking energy: -147.086 Base-Backbone interact. energy: -0.399 local terms energy: -230.642788 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -362.432723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.432723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.432723 (E_RNA) where: Base-Base interactions energy: -181.562 where: short stacking energy: -110.609 Base-Backbone interact. energy: 1.897 local terms energy: -182.766942 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -258.958067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.958067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.958067 (E_RNA) where: Base-Base interactions energy: -103.148 where: short stacking energy: -79.524 Base-Backbone interact. energy: -0.184 local terms energy: -155.626539 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: 4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -942.953457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.953457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.953457 (E_RNA) where: Base-Base interactions energy: -649.849 where: short stacking energy: -293.471 Base-Backbone interact. energy: -0.184 local terms energy: -292.920384 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -64.465 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -90.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -970.447888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.447888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.447888 (E_RNA) where: Base-Base interactions energy: -654.587 where: short stacking energy: -290.213 Base-Backbone interact. energy: -1.616 local terms energy: -314.244533 where: bonds (distance) C4'-P energy: -63.849 bonds (distance) P-C4' energy: -63.757 flat angles C4'-P-C4' energy: -60.889 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -89.164 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: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -896.464195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.464195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.464195 (E_RNA) where: Base-Base interactions energy: -606.067 where: short stacking energy: -267.067 Base-Backbone interact. energy: -1.334 local terms energy: -289.063615 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -66.409 flat angles P-C4'-P energy: -44.869 tors. eta vs tors. theta energy: -79.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -770.289190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.289190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.289190 (E_RNA) where: Base-Base interactions energy: -494.442 where: short stacking energy: -229.326 Base-Backbone interact. energy: -2.292 local terms energy: -273.554837 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -69.653 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: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -730.878827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.878827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.878827 (E_RNA) where: Base-Base interactions energy: -486.528 where: short stacking energy: -229.585 Base-Backbone interact. energy: -0.704 local terms energy: -243.647119 where: bonds (distance) C4'-P energy: -53.457 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -58.227 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: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -601.568745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.568745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.568745 (E_RNA) where: Base-Base interactions energy: -366.091 where: short stacking energy: -176.442 Base-Backbone interact. energy: -0.232 local terms energy: -235.244847 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -57.602 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -42.726 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: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -651.009958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.009958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.009958 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -189.863 Base-Backbone interact. energy: -0.654 local terms energy: -232.354654 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -47.527 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -536.538549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.538549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.538549 (E_RNA) where: Base-Base interactions energy: -315.634 where: short stacking energy: -159.483 Base-Backbone interact. energy: 1.783 local terms energy: -222.687313 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -57.592 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -39.236 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: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -333.084907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.084907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.084907 (E_RNA) where: Base-Base interactions energy: -154.433 where: short stacking energy: -107.188 Base-Backbone interact. energy: -0.189 local terms energy: -178.463106 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -13.539 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: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -234.640182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.640182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.640182 (E_RNA) where: Base-Base interactions energy: -80.766 where: short stacking energy: -73.064 Base-Backbone interact. energy: -0.627 local terms energy: -153.247129 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -28.701 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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -969.268226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.268226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.268226 (E_RNA) where: Base-Base interactions energy: -653.543 where: short stacking energy: -285.848 Base-Backbone interact. energy: -0.951 local terms energy: -314.773848 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -67.759 flat angles P-C4'-P energy: -46.672 tors. eta vs tors. theta energy: -85.924 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: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -935.170736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.170736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.170736 (E_RNA) where: Base-Base interactions energy: -627.052 where: short stacking energy: -282.864 Base-Backbone interact. energy: 2.166 local terms energy: -310.285019 where: bonds (distance) C4'-P energy: -56.187 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -44.983 tors. eta vs tors. theta energy: -90.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -888.092108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.092108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.092108 (E_RNA) where: Base-Base interactions energy: -602.217 where: short stacking energy: -278.420 Base-Backbone interact. energy: -1.346 local terms energy: -284.529305 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -64.111 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -83.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -785.271860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.271860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.271860 (E_RNA) where: Base-Base interactions energy: -517.729 where: short stacking energy: -229.959 Base-Backbone interact. energy: 1.826 local terms energy: -269.369145 where: bonds (distance) C4'-P energy: -63.556 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -62.737 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: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -740.273510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.273510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.273510 (E_RNA) where: Base-Base interactions energy: -476.171 where: short stacking energy: -223.969 Base-Backbone interact. energy: -0.768 local terms energy: -263.334470 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -61.274 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -623.749830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.749830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.749830 (E_RNA) where: Base-Base interactions energy: -387.308 where: short stacking energy: -182.400 Base-Backbone interact. energy: 0.905 local terms energy: -237.346319 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -44.876 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: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -620.074566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.074566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.074566 (E_RNA) where: Base-Base interactions energy: -381.890 where: short stacking energy: -190.677 Base-Backbone interact. energy: -0.365 local terms energy: -237.819742 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -533.739510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.739510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.739510 (E_RNA) where: Base-Base interactions energy: -322.011 where: short stacking energy: -164.507 Base-Backbone interact. energy: -1.217 local terms energy: -210.511712 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -27.817 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: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -349.451978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.451978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.451978 (E_RNA) where: Base-Base interactions energy: -176.831 where: short stacking energy: -93.699 Base-Backbone interact. energy: 3.375 local terms energy: -175.995769 where: bonds (distance) C4'-P energy: -59.871 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -223.565875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.565875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.565875 (E_RNA) where: Base-Base interactions energy: -88.089 where: short stacking energy: -66.621 Base-Backbone interact. energy: 3.919 local terms energy: -139.396645 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -2.151 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: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -971.668227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.668227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.668227 (E_RNA) where: Base-Base interactions energy: -655.493 where: short stacking energy: -296.216 Base-Backbone interact. energy: -3.159 local terms energy: -313.016768 where: bonds (distance) C4'-P energy: -62.208 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -62.655 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -90.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -940.788668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.788668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.788668 (E_RNA) where: Base-Base interactions energy: -627.843 where: short stacking energy: -288.173 Base-Backbone interact. energy: -1.239 local terms energy: -311.706368 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -62.762 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -52.143 tors. eta vs tors. theta energy: -84.266 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -881.430814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.430814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.430814 (E_RNA) where: Base-Base interactions energy: -606.504 where: short stacking energy: -250.725 Base-Backbone interact. energy: -2.602 local terms energy: -272.324642 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -67.609 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -63.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -768.352523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.352523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.352523 (E_RNA) where: Base-Base interactions energy: -516.522 where: short stacking energy: -231.977 Base-Backbone interact. energy: -0.004 local terms energy: -251.826437 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -59.807 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: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -771.501897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.501897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.501897 (E_RNA) where: Base-Base interactions energy: -526.291 where: short stacking energy: -237.685 Base-Backbone interact. energy: 0.013 local terms energy: -245.223617 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -67.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -628.598363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.598363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.598363 (E_RNA) where: Base-Base interactions energy: -387.961 where: short stacking energy: -193.754 Base-Backbone interact. energy: 0.425 local terms energy: -241.062156 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -57.917 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: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -584.737069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.737069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.737069 (E_RNA) where: Base-Base interactions energy: -357.742 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.458 local terms energy: -226.536884 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -34.709 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: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -545.049523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.049523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.049523 (E_RNA) where: Base-Base interactions energy: -339.719 where: short stacking energy: -161.606 Base-Backbone interact. energy: 2.553 local terms energy: -207.882784 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -59.971 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -386.011892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.011892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.011892 (E_RNA) where: Base-Base interactions energy: -189.442 where: short stacking energy: -111.815 Base-Backbone interact. energy: -1.635 local terms energy: -194.934389 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -16.584 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: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -239.357798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.357798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.357798 (E_RNA) where: Base-Base interactions energy: -78.325 where: short stacking energy: -77.764 Base-Backbone interact. energy: 3.441 local terms energy: -164.474118 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -6.132 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: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -965.921158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.921158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.921158 (E_RNA) where: Base-Base interactions energy: -650.676 where: short stacking energy: -283.708 Base-Backbone interact. energy: -1.302 local terms energy: -313.942970 where: bonds (distance) C4'-P energy: -56.742 bonds (distance) P-C4' energy: -56.820 flat angles C4'-P-C4' energy: -66.953 flat angles P-C4'-P energy: -47.120 tors. eta vs tors. theta energy: -86.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -923.286363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.286363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.286363 (E_RNA) where: Base-Base interactions energy: -631.415 where: short stacking energy: -279.859 Base-Backbone interact. energy: -0.526 local terms energy: -291.344737 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -55.373 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -84.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -895.721055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.721055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.721055 (E_RNA) where: Base-Base interactions energy: -604.847 where: short stacking energy: -263.842 Base-Backbone interact. energy: -1.506 local terms energy: -289.368486 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -62.280 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -72.805 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: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -780.638954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.638954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.638954 (E_RNA) where: Base-Base interactions energy: -519.394 where: short stacking energy: -246.464 Base-Backbone interact. energy: -0.550 local terms energy: -260.695232 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -62.649 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: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -767.322295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.322295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.322295 (E_RNA) where: Base-Base interactions energy: -524.187 where: short stacking energy: -217.795 Base-Backbone interact. energy: 0.776 local terms energy: -243.910757 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -57.894 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -631.227785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.227785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.227785 (E_RNA) where: Base-Base interactions energy: -407.821 where: short stacking energy: -192.968 Base-Backbone interact. energy: 0.261 local terms energy: -223.667804 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -586.795241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.795241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.795241 (E_RNA) where: Base-Base interactions energy: -369.434 where: short stacking energy: -176.997 Base-Backbone interact. energy: 0.663 local terms energy: -218.024207 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -536.676395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.676395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.676395 (E_RNA) where: Base-Base interactions energy: -323.064 where: short stacking energy: -146.861 Base-Backbone interact. energy: 0.870 local terms energy: -214.482193 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -60.709 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -31.527 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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -255.162055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.162055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.162055 (E_RNA) where: Base-Base interactions energy: -89.933 where: short stacking energy: -71.256 Base-Backbone interact. energy: -0.722 local terms energy: -164.507031 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: 9.373 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: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -343.738954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.738954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.738954 (E_RNA) where: Base-Base interactions energy: -164.723 where: short stacking energy: -86.162 Base-Backbone interact. energy: -0.593 local terms energy: -178.422571 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -30.557 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: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -971.371759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.371759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.371759 (E_RNA) where: Base-Base interactions energy: -657.438 where: short stacking energy: -282.830 Base-Backbone interact. energy: -0.252 local terms energy: -313.681638 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -67.220 flat angles C4'-P-C4' energy: -68.644 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -82.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -892.315330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.315330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.315330 (E_RNA) where: Base-Base interactions energy: -600.723 where: short stacking energy: -248.937 Base-Backbone interact. energy: -0.603 local terms energy: -290.989956 where: bonds (distance) C4'-P energy: -47.963 bonds (distance) P-C4' energy: -61.478 flat angles C4'-P-C4' energy: -64.812 flat angles P-C4'-P energy: -42.503 tors. eta vs tors. theta energy: -74.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -902.908226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.908226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.908226 (E_RNA) where: Base-Base interactions energy: -599.423 where: short stacking energy: -258.908 Base-Backbone interact. energy: -0.450 local terms energy: -303.034921 where: bonds (distance) C4'-P energy: -52.550 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -68.973 flat angles P-C4'-P energy: -45.349 tors. eta vs tors. theta energy: -77.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -816.666352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.666352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.666352 (E_RNA) where: Base-Base interactions energy: -547.503 where: short stacking energy: -259.870 Base-Backbone interact. energy: -1.482 local terms energy: -267.680655 where: bonds (distance) C4'-P energy: -51.713 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -66.244 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: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -765.443450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.443450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.443450 (E_RNA) where: Base-Base interactions energy: -520.945 where: short stacking energy: -237.162 Base-Backbone interact. energy: -0.243 local terms energy: -244.256281 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -66.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -620.066277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.066277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.066277 (E_RNA) where: Base-Base interactions energy: -403.768 where: short stacking energy: -186.943 Base-Backbone interact. energy: -0.650 local terms energy: -215.647982 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -589.419031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.419031 (E_RNA) where: Base-Base interactions energy: -374.907 where: short stacking energy: -184.295 Base-Backbone interact. energy: 0.694 local terms energy: -215.205526 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -523.557296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.557296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.557296 (E_RNA) where: Base-Base interactions energy: -294.423 where: short stacking energy: -151.021 Base-Backbone interact. energy: 1.435 local terms energy: -230.569051 where: bonds (distance) C4'-P energy: -65.289 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -297.643529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.643529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.643529 (E_RNA) where: Base-Base interactions energy: -118.292 where: short stacking energy: -80.970 Base-Backbone interact. energy: -1.147 local terms energy: -178.205005 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -3.438 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: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -325.392445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.392445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.392445 (E_RNA) where: Base-Base interactions energy: -160.031 where: short stacking energy: -104.184 Base-Backbone interact. energy: -1.049 local terms energy: -164.311559 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -12.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -943.818695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.818695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.818695 (E_RNA) where: Base-Base interactions energy: -640.283 where: short stacking energy: -286.018 Base-Backbone interact. energy: -0.355 local terms energy: -303.181074 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -66.438 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -83.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -909.503072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.503072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.503072 (E_RNA) where: Base-Base interactions energy: -621.173 where: short stacking energy: -264.844 Base-Backbone interact. energy: -2.900 local terms energy: -285.429808 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -75.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -880.707701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.707701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.707701 (E_RNA) where: Base-Base interactions energy: -596.179 where: short stacking energy: -265.444 Base-Backbone interact. energy: -0.170 local terms energy: -284.358455 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -77.950 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: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -824.260514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.260514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.260514 (E_RNA) where: Base-Base interactions energy: -560.561 where: short stacking energy: -233.308 Base-Backbone interact. energy: -0.929 local terms energy: -262.770723 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -62.932 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -62.014 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: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -727.253874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.253874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.253874 (E_RNA) where: Base-Base interactions energy: -457.548 where: short stacking energy: -214.684 Base-Backbone interact. energy: -0.671 local terms energy: -269.035100 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -60.108 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: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -634.252120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.252120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.252120 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -182.695 Base-Backbone interact. energy: 0.705 local terms energy: -237.911265 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -524.200841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.200841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.200841 (E_RNA) where: Base-Base interactions energy: -300.921 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.803 local terms energy: -222.476549 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -42.262 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: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -597.002209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.002209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.002209 (E_RNA) where: Base-Base interactions energy: -378.560 where: short stacking energy: -172.976 Base-Backbone interact. energy: 0.694 local terms energy: -219.135877 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -318.728771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.728771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.728771 (E_RNA) where: Base-Base interactions energy: -143.063 where: short stacking energy: -80.428 Base-Backbone interact. energy: -0.464 local terms energy: -175.201482 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -229.879461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.879461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.879461 (E_RNA) where: Base-Base interactions energy: -75.688 where: short stacking energy: -46.544 Base-Backbone interact. energy: -2.459 local terms energy: -151.732120 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: 13.912 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: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -958.835662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.835662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.835662 (E_RNA) where: Base-Base interactions energy: -635.013 where: short stacking energy: -278.926 Base-Backbone interact. energy: -0.936 local terms energy: -322.885991 where: bonds (distance) C4'-P energy: -66.267 bonds (distance) P-C4' energy: -58.264 flat angles C4'-P-C4' energy: -66.042 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -85.794 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: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -909.984658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.984658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.984658 (E_RNA) where: Base-Base interactions energy: -612.126 where: short stacking energy: -277.664 Base-Backbone interact. energy: -1.313 local terms energy: -296.545739 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -69.568 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -80.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -907.524889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.524889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.524889 (E_RNA) where: Base-Base interactions energy: -609.763 where: short stacking energy: -277.092 Base-Backbone interact. energy: -0.999 local terms energy: -296.763039 where: bonds (distance) C4'-P energy: -57.096 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -84.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -810.839929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.839929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.839929 (E_RNA) where: Base-Base interactions energy: -550.758 where: short stacking energy: -226.809 Base-Backbone interact. energy: -1.323 local terms energy: -258.758745 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -727.995415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.995415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.995415 (E_RNA) where: Base-Base interactions energy: -469.628 where: short stacking energy: -215.221 Base-Backbone interact. energy: 0.276 local terms energy: -258.643040 where: bonds (distance) C4'-P energy: -52.381 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -60.687 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: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -616.585568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.585568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.585568 (E_RNA) where: Base-Base interactions energy: -380.676 where: short stacking energy: -197.389 Base-Backbone interact. energy: -2.893 local terms energy: -233.016677 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -30.871 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: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -516.236825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.236825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.236825 (E_RNA) where: Base-Base interactions energy: -294.422 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.808 local terms energy: -221.007462 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -63.819 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -576.159341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.159341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159341 (E_RNA) where: Base-Base interactions energy: -356.522 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.992 local terms energy: -218.645071 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -322.934901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.934901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.934901 (E_RNA) where: Base-Base interactions energy: -157.302 where: short stacking energy: -93.908 Base-Backbone interact. energy: 0.585 local terms energy: -166.217646 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -260.225264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.225264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.225264 (E_RNA) where: Base-Base interactions energy: -98.317 where: short stacking energy: -82.334 Base-Backbone interact. energy: -2.100 local terms energy: -159.808077 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -937.220303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.220303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.220303 (E_RNA) where: Base-Base interactions energy: -641.341 where: short stacking energy: -272.471 Base-Backbone interact. energy: -2.739 local terms energy: -293.140769 where: bonds (distance) C4'-P energy: -58.946 bonds (distance) P-C4' energy: -61.523 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -76.328 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: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -929.949616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.949616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.949616 (E_RNA) where: Base-Base interactions energy: -637.508 where: short stacking energy: -292.628 Base-Backbone interact. energy: -0.325 local terms energy: -292.117215 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -62.465 flat angles P-C4'-P energy: -48.082 tors. eta vs tors. theta energy: -82.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -908.114727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.114727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.114727 (E_RNA) where: Base-Base interactions energy: -604.965 where: short stacking energy: -264.277 Base-Backbone interact. energy: -0.526 local terms energy: -302.624133 where: bonds (distance) C4'-P energy: -61.503 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -64.612 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -81.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -797.101964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.101964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.101964 (E_RNA) where: Base-Base interactions energy: -523.106 where: short stacking energy: -230.721 Base-Backbone interact. energy: -1.797 local terms energy: -272.198711 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -66.385 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -58.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -733.042864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.042864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.042864 (E_RNA) where: Base-Base interactions energy: -471.707 where: short stacking energy: -211.099 Base-Backbone interact. energy: -0.495 local terms energy: -260.840997 where: bonds (distance) C4'-P energy: -53.651 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -59.671 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: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -625.127089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.127089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.127089 (E_RNA) where: Base-Base interactions energy: -372.865 where: short stacking energy: -179.118 Base-Backbone interact. energy: -0.729 local terms energy: -251.532686 where: bonds (distance) C4'-P energy: -56.406 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -56.676 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -44.582 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -589.659596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.659596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.659596 (E_RNA) where: Base-Base interactions energy: -362.364 where: short stacking energy: -188.701 Base-Backbone interact. energy: 0.540 local terms energy: -227.835627 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -40.060 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: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -460.187781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.187781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.187781 (E_RNA) where: Base-Base interactions energy: -245.585 where: short stacking energy: -119.915 Base-Backbone interact. energy: -0.131 local terms energy: -214.471797 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -321.187863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.187863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.187863 (E_RNA) where: Base-Base interactions energy: -146.850 where: short stacking energy: -89.076 Base-Backbone interact. energy: -3.435 local terms energy: -170.902583 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -248.968750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.968750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.968750 (E_RNA) where: Base-Base interactions energy: -81.775 where: short stacking energy: -77.407 Base-Backbone interact. energy: 0.009 local terms energy: -167.203054 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: 6.591 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: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -933.946002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.946002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.946002 (E_RNA) where: Base-Base interactions energy: -649.354 where: short stacking energy: -278.745 Base-Backbone interact. energy: -1.272 local terms energy: -283.319359 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -66.706 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -80.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -947.942904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.942904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.942904 (E_RNA) where: Base-Base interactions energy: -644.915 where: short stacking energy: -291.492 Base-Backbone interact. energy: -1.030 local terms energy: -301.997829 where: bonds (distance) C4'-P energy: -56.096 bonds (distance) P-C4' energy: -63.958 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -86.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -933.182400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.182400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.182400 (E_RNA) where: Base-Base interactions energy: -620.500 where: short stacking energy: -263.480 Base-Backbone interact. energy: 0.253 local terms energy: -312.935702 where: bonds (distance) C4'-P energy: -63.679 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -67.535 flat angles P-C4'-P energy: -45.293 tors. eta vs tors. theta energy: -78.728 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: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -821.196745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.196745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.196745 (E_RNA) where: Base-Base interactions energy: -560.479 where: short stacking energy: -243.717 Base-Backbone interact. energy: -1.606 local terms energy: -259.110869 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -57.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -718.452475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.452475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.452475 (E_RNA) where: Base-Base interactions energy: -459.508 where: short stacking energy: -207.653 Base-Backbone interact. energy: 0.318 local terms energy: -259.263085 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -64.478 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -59.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -644.742107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.742107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.742107 (E_RNA) where: Base-Base interactions energy: -396.753 where: short stacking energy: -194.839 Base-Backbone interact. energy: -0.942 local terms energy: -247.046489 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -577.668933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.668933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.668933 (E_RNA) where: Base-Base interactions energy: -353.717 where: short stacking energy: -182.639 Base-Backbone interact. energy: 0.637 local terms energy: -224.589261 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -459.355203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.355203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.355203 (E_RNA) where: Base-Base interactions energy: -249.246 where: short stacking energy: -139.018 Base-Backbone interact. energy: 1.394 local terms energy: -211.503593 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -56.533 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -359.138341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.138341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.138341 (E_RNA) where: Base-Base interactions energy: -187.752 where: short stacking energy: -92.441 Base-Backbone interact. energy: 5.245 local terms energy: -176.631696 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -9.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -234.041711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.041711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.041711 (E_RNA) where: Base-Base interactions energy: -95.328 where: short stacking energy: -66.353 Base-Backbone interact. energy: -2.240 local terms energy: -136.473301 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: 11.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -964.646090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.646090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.646090 (E_RNA) where: Base-Base interactions energy: -656.402 where: short stacking energy: -299.684 Base-Backbone interact. energy: 4.199 local terms energy: -312.443024 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -68.034 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -83.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -913.612083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.612083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.612083 (E_RNA) where: Base-Base interactions energy: -630.923 where: short stacking energy: -259.632 Base-Backbone interact. energy: -1.268 local terms energy: -281.420858 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -61.973 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -78.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -914.741180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.741180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.741180 (E_RNA) where: Base-Base interactions energy: -630.182 where: short stacking energy: -263.245 Base-Backbone interact. energy: -1.012 local terms energy: -283.546615 where: bonds (distance) C4'-P energy: -62.237 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -74.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -792.189627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.189627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.189627 (E_RNA) where: Base-Base interactions energy: -517.157 where: short stacking energy: -231.879 Base-Backbone interact. energy: 2.196 local terms energy: -277.228396 where: bonds (distance) C4'-P energy: -56.675 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -61.289 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -740.098351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.098351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.098351 (E_RNA) where: Base-Base interactions energy: -468.043 where: short stacking energy: -219.223 Base-Backbone interact. energy: -0.040 local terms energy: -272.015264 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -55.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -642.975506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.975506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.975506 (E_RNA) where: Base-Base interactions energy: -386.013 where: short stacking energy: -197.659 Base-Backbone interact. energy: -0.771 local terms energy: -256.192257 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -566.031987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.031987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.031987 (E_RNA) where: Base-Base interactions energy: -346.269 where: short stacking energy: -164.339 Base-Backbone interact. energy: -1.222 local terms energy: -218.540894 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -55.809 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -29.860 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: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -454.997796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.997796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.997796 (E_RNA) where: Base-Base interactions energy: -254.408 where: short stacking energy: -123.077 Base-Backbone interact. energy: -0.966 local terms energy: -199.624541 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -11.677 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: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -344.313956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.313956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.313956 (E_RNA) where: Base-Base interactions energy: -171.412 where: short stacking energy: -98.157 Base-Backbone interact. energy: -1.442 local terms energy: -171.459853 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -234.529411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.529411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.529411 (E_RNA) where: Base-Base interactions energy: -80.081 where: short stacking energy: -61.178 Base-Backbone interact. energy: 0.260 local terms energy: -154.708804 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: 6.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -970.517560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.517560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.517560 (E_RNA) where: Base-Base interactions energy: -655.616 where: short stacking energy: -301.607 Base-Backbone interact. energy: -1.617 local terms energy: -313.285109 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -70.487 flat angles P-C4'-P energy: -46.774 tors. eta vs tors. theta energy: -90.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -908.250798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.250798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.250798 (E_RNA) where: Base-Base interactions energy: -617.764 where: short stacking energy: -277.814 Base-Backbone interact. energy: -1.173 local terms energy: -289.313892 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -81.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -901.361728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.361728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.361728 (E_RNA) where: Base-Base interactions energy: -605.558 where: short stacking energy: -251.485 Base-Backbone interact. energy: -0.709 local terms energy: -295.095081 where: bonds (distance) C4'-P energy: -64.571 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -74.901 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: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -770.765491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.765491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.765491 (E_RNA) where: Base-Base interactions energy: -505.820 where: short stacking energy: -207.464 Base-Backbone interact. energy: 0.008 local terms energy: -264.954089 where: bonds (distance) C4'-P energy: -60.919 bonds (distance) P-C4' energy: -58.090 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -52.404 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: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -717.821976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.821976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.821976 (E_RNA) where: Base-Base interactions energy: -457.318 where: short stacking energy: -208.278 Base-Backbone interact. energy: -0.660 local terms energy: -259.843681 where: bonds (distance) C4'-P energy: -56.836 bonds (distance) P-C4' energy: -61.581 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -614.375975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.375975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.375975 (E_RNA) where: Base-Base interactions energy: -381.207 where: short stacking energy: -196.861 Base-Backbone interact. energy: -0.712 local terms energy: -232.456564 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -52.396 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: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -564.856527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.856527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.856527 (E_RNA) where: Base-Base interactions energy: -335.726 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.951 local terms energy: -228.179845 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -513.389296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.389296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.389296 (E_RNA) where: Base-Base interactions energy: -314.983 where: short stacking energy: -171.919 Base-Backbone interact. energy: 0.536 local terms energy: -198.942225 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -272.401614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.401614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.401614 (E_RNA) where: Base-Base interactions energy: -93.086 where: short stacking energy: -74.273 Base-Backbone interact. energy: -0.074 local terms energy: -179.242320 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -5.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -239.218708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.218708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.218708 (E_RNA) where: Base-Base interactions energy: -93.940 where: short stacking energy: -69.784 Base-Backbone interact. energy: -0.248 local terms energy: -145.030866 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: 10.069 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: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -966.097260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.097260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.097260 (E_RNA) where: Base-Base interactions energy: -660.014 where: short stacking energy: -291.794 Base-Backbone interact. energy: -1.154 local terms energy: -304.928813 where: bonds (distance) C4'-P energy: -54.864 bonds (distance) P-C4' energy: -62.645 flat angles C4'-P-C4' energy: -64.736 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -82.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -932.193305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.193305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.193305 (E_RNA) where: Base-Base interactions energy: -632.734 where: short stacking energy: -280.544 Base-Backbone interact. energy: 0.044 local terms energy: -299.503400 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -60.046 flat angles C4'-P-C4' energy: -65.102 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -75.738 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: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -893.429401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.429401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.429401 (E_RNA) where: Base-Base interactions energy: -607.659 where: short stacking energy: -225.951 Base-Backbone interact. energy: 0.914 local terms energy: -286.684630 where: bonds (distance) C4'-P energy: -61.638 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -65.199 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: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -783.912949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.912949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.912949 (E_RNA) where: Base-Base interactions energy: -512.243 where: short stacking energy: -225.630 Base-Backbone interact. energy: -1.521 local terms energy: -270.148048 where: bonds (distance) C4'-P energy: -56.509 bonds (distance) P-C4' energy: -62.045 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -55.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -704.768646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.768646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.768646 (E_RNA) where: Base-Base interactions energy: -461.088 where: short stacking energy: -202.907 Base-Backbone interact. energy: -0.758 local terms energy: -242.922796 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -602.671084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.671084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.671084 (E_RNA) where: Base-Base interactions energy: -376.112 where: short stacking energy: -194.887 Base-Backbone interact. energy: -0.943 local terms energy: -225.615874 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -49.594 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: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -541.523857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.523857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.523857 (E_RNA) where: Base-Base interactions energy: -320.459 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.263 local terms energy: -220.802334 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -52.599 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -32.830 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: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -530.045198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.045198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.045198 (E_RNA) where: Base-Base interactions energy: -318.753 where: short stacking energy: -139.395 Base-Backbone interact. energy: -1.209 local terms energy: -210.083656 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -285.789003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.789003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.789003 (E_RNA) where: Base-Base interactions energy: -122.097 where: short stacking energy: -62.935 Base-Backbone interact. energy: -0.481 local terms energy: -163.211133 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: 10.845 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: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -225.273819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.273819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.273819 (E_RNA) where: Base-Base interactions energy: -71.263 where: short stacking energy: -62.777 Base-Backbone interact. energy: -1.669 local terms energy: -152.342304 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: 3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -961.404303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.404303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.404303 (E_RNA) where: Base-Base interactions energy: -639.392 where: short stacking energy: -283.986 Base-Backbone interact. energy: 2.464 local terms energy: -324.476422 where: bonds (distance) C4'-P energy: -64.650 bonds (distance) P-C4' energy: -65.185 flat angles C4'-P-C4' energy: -62.724 flat angles P-C4'-P energy: -45.178 tors. eta vs tors. theta energy: -86.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -925.327059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.327059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.327059 (E_RNA) where: Base-Base interactions energy: -632.085 where: short stacking energy: -257.249 Base-Backbone interact. energy: -0.943 local terms energy: -292.298742 where: bonds (distance) C4'-P energy: -62.208 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -64.762 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -70.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -926.886466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.886466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.886466 (E_RNA) where: Base-Base interactions energy: -638.520 where: short stacking energy: -278.656 Base-Backbone interact. energy: -1.177 local terms energy: -287.189832 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -47.331 tors. eta vs tors. theta energy: -77.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -747.939127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.939127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.939127 (E_RNA) where: Base-Base interactions energy: -479.070 where: short stacking energy: -224.933 Base-Backbone interact. energy: -1.697 local terms energy: -267.171394 where: bonds (distance) C4'-P energy: -63.193 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -62.742 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -57.481 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: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -747.808462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.808462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.808462 (E_RNA) where: Base-Base interactions energy: -512.782 where: short stacking energy: -226.357 Base-Backbone interact. energy: 1.365 local terms energy: -236.391384 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -57.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -635.635130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.635130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.635130 (E_RNA) where: Base-Base interactions energy: -405.732 where: short stacking energy: -207.325 Base-Backbone interact. energy: 1.683 local terms energy: -231.585724 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -50.287 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: 155 Temperature: 1.200000 Total energy: -510.154366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.154366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.154366 (E_RNA) where: Base-Base interactions energy: -296.371 where: short stacking energy: -145.717 Base-Backbone interact. energy: 2.074 local terms energy: -215.857994 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -58.884 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -552.976669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.976669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.976669 (E_RNA) where: Base-Base interactions energy: -329.860 where: short stacking energy: -142.510 Base-Backbone interact. energy: 1.649 local terms energy: -224.765959 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -39.337 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: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -270.874046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.874046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.874046 (E_RNA) where: Base-Base interactions energy: -104.305 where: short stacking energy: -75.389 Base-Backbone interact. energy: -1.876 local terms energy: -164.693240 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: 3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -245.612563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.612563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.612563 (E_RNA) where: Base-Base interactions energy: -78.393 where: short stacking energy: -74.788 Base-Backbone interact. energy: 1.888 local terms energy: -169.107753 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: 2.348 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: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -955.083064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.083064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.083064 (E_RNA) where: Base-Base interactions energy: -654.607 where: short stacking energy: -281.579 Base-Backbone interact. energy: 0.861 local terms energy: -301.337130 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -65.075 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -82.951 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: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -922.507124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.507124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.507124 (E_RNA) where: Base-Base interactions energy: -627.838 where: short stacking energy: -277.464 Base-Backbone interact. energy: -0.627 local terms energy: -294.042706 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -87.010 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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -913.610986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.610986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.610986 (E_RNA) where: Base-Base interactions energy: -615.860 where: short stacking energy: -277.204 Base-Backbone interact. energy: -1.103 local terms energy: -296.647946 where: bonds (distance) C4'-P energy: -56.071 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -88.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -794.387295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.387295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.387295 (E_RNA) where: Base-Base interactions energy: -526.425 where: short stacking energy: -233.126 Base-Backbone interact. energy: -0.619 local terms energy: -267.342572 where: bonds (distance) C4'-P energy: -55.191 bonds (distance) P-C4' energy: -54.184 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -57.539 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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -770.618151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.618151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.618151 (E_RNA) where: Base-Base interactions energy: -508.108 where: short stacking energy: -223.643 Base-Backbone interact. energy: -1.007 local terms energy: -261.502895 where: bonds (distance) C4'-P energy: -60.624 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -54.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -635.354307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.354307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.354307 (E_RNA) where: Base-Base interactions energy: -372.550 where: short stacking energy: -174.135 Base-Backbone interact. energy: -1.015 local terms energy: -261.788795 where: bonds (distance) C4'-P energy: -63.489 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -59.509 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -524.609468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.609468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.609468 (E_RNA) where: Base-Base interactions energy: -303.006 where: short stacking energy: -148.549 Base-Backbone interact. energy: 0.554 local terms energy: -222.157700 where: bonds (distance) C4'-P energy: -67.699 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -26.655 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: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -464.725372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.725372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.725372 (E_RNA) where: Base-Base interactions energy: -267.942 where: short stacking energy: -125.304 Base-Backbone interact. energy: 0.464 local terms energy: -197.246760 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -14.158 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: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -302.246837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.246837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.246837 (E_RNA) where: Base-Base interactions energy: -124.612 where: short stacking energy: -81.837 Base-Backbone interact. energy: -0.920 local terms energy: -176.714538 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -62.873 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -252.167197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.167197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.167197 (E_RNA) where: Base-Base interactions energy: -72.935 where: short stacking energy: -62.877 Base-Backbone interact. energy: 1.065 local terms energy: -180.296996 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -39.754 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: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -962.561812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.561812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.561812 (E_RNA) where: Base-Base interactions energy: -650.359 where: short stacking energy: -288.495 Base-Backbone interact. energy: -0.222 local terms energy: -311.980592 where: bonds (distance) C4'-P energy: -66.991 bonds (distance) P-C4' energy: -53.766 flat angles C4'-P-C4' energy: -65.384 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -84.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -953.650469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.650469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.650469 (E_RNA) where: Base-Base interactions energy: -642.758 where: short stacking energy: -286.835 Base-Backbone interact. energy: -1.115 local terms energy: -309.777480 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -61.080 flat angles P-C4'-P energy: -44.813 tors. eta vs tors. theta energy: -88.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -904.635501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.635501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.635501 (E_RNA) where: Base-Base interactions energy: -611.949 where: short stacking energy: -266.020 Base-Backbone interact. energy: -0.709 local terms energy: -291.978041 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -60.186 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -86.362 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: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -773.680489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.680489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.680489 (E_RNA) where: Base-Base interactions energy: -496.567 where: short stacking energy: -212.271 Base-Backbone interact. energy: 3.428 local terms energy: -280.541056 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -68.288 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -43.830 tors. eta vs tors. theta energy: -54.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -721.492446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.492446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.492446 (E_RNA) where: Base-Base interactions energy: -476.446 where: short stacking energy: -217.091 Base-Backbone interact. energy: -2.325 local terms energy: -242.721892 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -630.015456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.015456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.015456 (E_RNA) where: Base-Base interactions energy: -386.077 where: short stacking energy: -202.267 Base-Backbone interact. energy: 1.266 local terms energy: -245.204372 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -426.866198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.866198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.866198 (E_RNA) where: Base-Base interactions energy: -201.169 where: short stacking energy: -137.658 Base-Backbone interact. energy: 0.663 local terms energy: -226.360504 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -59.103 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -28.245 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: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -451.931294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.931294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.931294 (E_RNA) where: Base-Base interactions energy: -246.373 where: short stacking energy: -116.839 Base-Backbone interact. energy: -1.349 local terms energy: -204.209278 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -62.680 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -265.537875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.537875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.537875 (E_RNA) where: Base-Base interactions energy: -90.745 where: short stacking energy: -90.745 Base-Backbone interact. energy: 1.372 local terms energy: -176.163942 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: 2.446 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: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -261.318657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.318657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.318657 (E_RNA) where: Base-Base interactions energy: -105.727 where: short stacking energy: -79.700 Base-Backbone interact. energy: -1.168 local terms energy: -154.422981 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: 12.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -947.285969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.285969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.285969 (E_RNA) where: Base-Base interactions energy: -645.141 where: short stacking energy: -290.513 Base-Backbone interact. energy: 3.131 local terms energy: -305.275674 where: bonds (distance) C4'-P energy: -65.438 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -91.654 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: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -937.795825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.795825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.795825 (E_RNA) where: Base-Base interactions energy: -640.020 where: short stacking energy: -285.338 Base-Backbone interact. energy: -1.728 local terms energy: -296.048148 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -60.943 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -82.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -910.527637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.527637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.527637 (E_RNA) where: Base-Base interactions energy: -616.676 where: short stacking energy: -268.617 Base-Backbone interact. energy: -0.859 local terms energy: -292.992737 where: bonds (distance) C4'-P energy: -55.287 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -62.791 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -80.185 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -780.502862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.502862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.502862 (E_RNA) where: Base-Base interactions energy: -527.633 where: short stacking energy: -227.840 Base-Backbone interact. energy: 0.483 local terms energy: -253.353670 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -63.332 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: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -717.465793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.465793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.465793 (E_RNA) where: Base-Base interactions energy: -476.776 where: short stacking energy: -201.724 Base-Backbone interact. energy: -1.996 local terms energy: -238.693219 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -56.003 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: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -617.450877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.450877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.450877 (E_RNA) where: Base-Base interactions energy: -375.901 where: short stacking energy: -189.637 Base-Backbone interact. energy: -1.216 local terms energy: -240.334285 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -60.847 flat angles C4'-P-C4' energy: -60.444 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -450.341305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.341305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.341305 (E_RNA) where: Base-Base interactions energy: -249.481 where: short stacking energy: -139.834 Base-Backbone interact. energy: 0.784 local terms energy: -201.644138 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -19.877 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: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -410.683224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.683224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.683224 (E_RNA) where: Base-Base interactions energy: -208.389 where: short stacking energy: -113.521 Base-Backbone interact. energy: -0.957 local terms energy: -201.337417 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -14.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -272.300873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.300873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.300873 (E_RNA) where: Base-Base interactions energy: -119.564 where: short stacking energy: -94.999 Base-Backbone interact. energy: -0.910 local terms energy: -151.826705 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -228.057666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.057666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.057666 (E_RNA) where: Base-Base interactions energy: -73.602 where: short stacking energy: -64.769 Base-Backbone interact. energy: 2.437 local terms energy: -156.893341 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: 7.214 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: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -949.165214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.165214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.165214 (E_RNA) where: Base-Base interactions energy: -633.504 where: short stacking energy: -289.456 Base-Backbone interact. energy: -0.359 local terms energy: -315.302379 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -58.826 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -46.750 tors. eta vs tors. theta energy: -84.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -920.756678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.756678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.756678 (E_RNA) where: Base-Base interactions energy: -634.013 where: short stacking energy: -279.293 Base-Backbone interact. energy: -1.571 local terms energy: -285.172677 where: bonds (distance) C4'-P energy: -50.868 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -80.108 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: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -902.745169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.745169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.745169 (E_RNA) where: Base-Base interactions energy: -618.600 where: short stacking energy: -262.979 Base-Backbone interact. energy: 0.639 local terms energy: -284.783718 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -58.211 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -77.040 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: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -797.475892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.475892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.475892 (E_RNA) where: Base-Base interactions energy: -529.117 where: short stacking energy: -225.464 Base-Backbone interact. energy: -1.238 local terms energy: -267.121132 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -63.893 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: 159 Temperature: 1.100000 Total energy: -716.770440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.770440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.770440 (E_RNA) where: Base-Base interactions energy: -456.649 where: short stacking energy: -211.190 Base-Backbone interact. energy: 1.331 local terms energy: -261.452899 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -62.194 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -635.631291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.631291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.631291 (E_RNA) where: Base-Base interactions energy: -393.010 where: short stacking energy: -196.151 Base-Backbone interact. energy: 0.225 local terms energy: -242.846925 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -45.671 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: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -471.844951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.844951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.844951 (E_RNA) where: Base-Base interactions energy: -241.453 where: short stacking energy: -137.887 Base-Backbone interact. energy: -1.050 local terms energy: -229.342250 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -60.261 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -431.683342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.683342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.683342 (E_RNA) where: Base-Base interactions energy: -231.108 where: short stacking energy: -115.059 Base-Backbone interact. energy: 2.121 local terms energy: -202.695897 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -14.524 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: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -274.762660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.762660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.762660 (E_RNA) where: Base-Base interactions energy: -111.149 where: short stacking energy: -76.167 Base-Backbone interact. energy: 1.517 local terms energy: -165.130294 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: 14.530 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: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -259.342440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.342440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.342440 (E_RNA) where: Base-Base interactions energy: -100.974 where: short stacking energy: -87.024 Base-Backbone interact. energy: -1.876 local terms energy: -156.491855 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: 4.678 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: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -949.715581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.715581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.715581 (E_RNA) where: Base-Base interactions energy: -647.299 where: short stacking energy: -304.003 Base-Backbone interact. energy: -0.856 local terms energy: -301.559829 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -63.860 flat angles P-C4'-P energy: -45.992 tors. eta vs tors. theta energy: -84.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -927.131834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.131834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.131834 (E_RNA) where: Base-Base interactions energy: -619.897 where: short stacking energy: -270.290 Base-Backbone interact. energy: -0.437 local terms energy: -306.797626 where: bonds (distance) C4'-P energy: -59.365 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -63.818 flat angles P-C4'-P energy: -38.985 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: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -903.228784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.228784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.228784 (E_RNA) where: Base-Base interactions energy: -595.467 where: short stacking energy: -251.577 Base-Backbone interact. energy: -1.313 local terms energy: -306.449171 where: bonds (distance) C4'-P energy: -64.019 bonds (distance) P-C4' energy: -61.787 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -45.925 tors. eta vs tors. theta energy: -74.901 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: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -773.079838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.079838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.079838 (E_RNA) where: Base-Base interactions energy: -517.886 where: short stacking energy: -212.185 Base-Backbone interact. energy: -1.587 local terms energy: -253.606498 where: bonds (distance) C4'-P energy: -59.253 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -48.524 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: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -710.295567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.295567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.295567 (E_RNA) where: Base-Base interactions energy: -461.312 where: short stacking energy: -213.092 Base-Backbone interact. energy: 0.278 local terms energy: -249.261893 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -56.765 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -602.470805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.470805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.470805 (E_RNA) where: Base-Base interactions energy: -366.679 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.846 local terms energy: -234.945881 where: bonds (distance) C4'-P energy: -61.431 bonds (distance) P-C4' energy: -62.890 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -478.552113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.552113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.552113 (E_RNA) where: Base-Base interactions energy: -257.639 where: short stacking energy: -126.979 Base-Backbone interact. energy: -1.764 local terms energy: -219.149221 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -414.735989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.735989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.735989 (E_RNA) where: Base-Base interactions energy: -220.871 where: short stacking energy: -124.746 Base-Backbone interact. energy: 0.189 local terms energy: -194.053533 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -30.469 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: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -267.715302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.715302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.715302 (E_RNA) where: Base-Base interactions energy: -106.291 where: short stacking energy: -84.854 Base-Backbone interact. energy: -1.917 local terms energy: -159.507623 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -18.302 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: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -234.762105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.762105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.762105 (E_RNA) where: Base-Base interactions energy: -95.480 where: short stacking energy: -78.136 Base-Backbone interact. energy: 2.685 local terms energy: -141.967111 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: 0.780 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: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -955.094395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.094395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.094395 (E_RNA) where: Base-Base interactions energy: -640.558 where: short stacking energy: -282.073 Base-Backbone interact. energy: 1.163 local terms energy: -315.700159 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -63.917 flat angles C4'-P-C4' energy: -65.458 flat angles P-C4'-P energy: -46.048 tors. eta vs tors. theta energy: -86.062 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: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -901.995230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.995230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.995230 (E_RNA) where: Base-Base interactions energy: -614.617 where: short stacking energy: -259.341 Base-Backbone interact. energy: -1.933 local terms energy: -285.444941 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -78.742 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: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -911.132531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.132531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.132531 (E_RNA) where: Base-Base interactions energy: -602.676 where: short stacking energy: -265.620 Base-Backbone interact. energy: -0.555 local terms energy: -307.901830 where: bonds (distance) C4'-P energy: -55.580 bonds (distance) P-C4' energy: -60.333 flat angles C4'-P-C4' energy: -64.853 flat angles P-C4'-P energy: -50.949 tors. eta vs tors. theta energy: -76.187 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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -788.216200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.216200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.216200 (E_RNA) where: Base-Base interactions energy: -522.421 where: short stacking energy: -217.820 Base-Backbone interact. energy: -1.354 local terms energy: -264.441172 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -62.635 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -62.280 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: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -713.021212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.021212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.021212 (E_RNA) where: Base-Base interactions energy: -445.455 where: short stacking energy: -203.324 Base-Backbone interact. energy: -0.710 local terms energy: -266.856348 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -65.076 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -61.893 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -594.916769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.916769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.916769 (E_RNA) where: Base-Base interactions energy: -367.260 where: short stacking energy: -177.866 Base-Backbone interact. energy: -1.043 local terms energy: -226.614033 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -479.933232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.933232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.933232 (E_RNA) where: Base-Base interactions energy: -286.760 where: short stacking energy: -141.228 Base-Backbone interact. energy: 0.205 local terms energy: -193.378018 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -330.267549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.267549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.267549 (E_RNA) where: Base-Base interactions energy: -143.106 where: short stacking energy: -94.939 Base-Backbone interact. energy: 0.687 local terms energy: -187.848194 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -364.631930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.631930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.631930 (E_RNA) where: Base-Base interactions energy: -188.692 where: short stacking energy: -115.725 Base-Backbone interact. energy: -1.078 local terms energy: -174.862039 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -229.891565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.891565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.891565 (E_RNA) where: Base-Base interactions energy: -72.919 where: short stacking energy: -46.385 Base-Backbone interact. energy: 0.620 local terms energy: -157.592004 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: 15.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -945.806876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.806876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.806876 (E_RNA) where: Base-Base interactions energy: -643.570 where: short stacking energy: -274.220 Base-Backbone interact. energy: 0.759 local terms energy: -302.995634 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -60.904 flat angles C4'-P-C4' energy: -64.028 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -80.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -913.079813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.079813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.079813 (E_RNA) where: Base-Base interactions energy: -620.666 where: short stacking energy: -269.140 Base-Backbone interact. energy: -1.365 local terms energy: -291.048345 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -64.128 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -76.746 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: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -886.984483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.984483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.984483 (E_RNA) where: Base-Base interactions energy: -599.970 where: short stacking energy: -258.028 Base-Backbone interact. energy: -1.287 local terms energy: -285.727881 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -62.960 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -80.861 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: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -797.522422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.522422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.522422 (E_RNA) where: Base-Base interactions energy: -517.988 where: short stacking energy: -238.374 Base-Backbone interact. energy: 0.875 local terms energy: -280.409202 where: bonds (distance) C4'-P energy: -62.122 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -61.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -725.677792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.677792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.677792 (E_RNA) where: Base-Base interactions energy: -459.646 where: short stacking energy: -222.180 Base-Backbone interact. energy: -2.033 local terms energy: -263.998996 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -56.373 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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -612.319248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.319248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.319248 (E_RNA) where: Base-Base interactions energy: -377.933 where: short stacking energy: -178.587 Base-Backbone interact. energy: -0.900 local terms energy: -233.487122 where: bonds (distance) C4'-P energy: -59.349 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -461.935582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.935582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.935582 (E_RNA) where: Base-Base interactions energy: -263.936 where: short stacking energy: -152.639 Base-Backbone interact. energy: 0.396 local terms energy: -198.396035 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -20.085 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: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -286.294388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.294388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.294388 (E_RNA) where: Base-Base interactions energy: -107.919 where: short stacking energy: -96.047 Base-Backbone interact. energy: 1.649 local terms energy: -180.023862 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -12.315 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: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -385.608947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.608947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.608947 (E_RNA) where: Base-Base interactions energy: -192.533 where: short stacking energy: -113.037 Base-Backbone interact. energy: 1.204 local terms energy: -194.280333 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -10.312 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: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -248.761000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.761000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.761000 (E_RNA) where: Base-Base interactions energy: -83.774 where: short stacking energy: -79.608 Base-Backbone interact. energy: -0.027 local terms energy: -164.959920 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: 0.762 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: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -942.192641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.192641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.192641 (E_RNA) where: Base-Base interactions energy: -626.591 where: short stacking energy: -285.435 Base-Backbone interact. energy: -1.158 local terms energy: -314.443453 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -64.856 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -90.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -905.398293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.398293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.398293 (E_RNA) where: Base-Base interactions energy: -605.108 where: short stacking energy: -257.938 Base-Backbone interact. energy: 2.725 local terms energy: -303.015740 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -60.308 flat angles C4'-P-C4' energy: -64.290 flat angles P-C4'-P energy: -40.731 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: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -908.349634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.349634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.349634 (E_RNA) where: Base-Base interactions energy: -620.211 where: short stacking energy: -278.194 Base-Backbone interact. energy: -2.252 local terms energy: -285.886567 where: bonds (distance) C4'-P energy: -53.508 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -78.633 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: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -785.326382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.326382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.326382 (E_RNA) where: Base-Base interactions energy: -515.492 where: short stacking energy: -229.972 Base-Backbone interact. energy: -1.791 local terms energy: -268.043726 where: bonds (distance) C4'-P energy: -57.849 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -63.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -732.968272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.968272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.968272 (E_RNA) where: Base-Base interactions energy: -472.031 where: short stacking energy: -219.614 Base-Backbone interact. energy: -0.596 local terms energy: -260.341476 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -65.733 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -63.331 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: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -613.261179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.261179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.261179 (E_RNA) where: Base-Base interactions energy: -373.687 where: short stacking energy: -165.867 Base-Backbone interact. energy: -1.431 local terms energy: -238.143685 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -37.630 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: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -450.905428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.905428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.905428 (E_RNA) where: Base-Base interactions energy: -250.101 where: short stacking energy: -118.977 Base-Backbone interact. energy: -1.947 local terms energy: -198.857677 where: bonds (distance) C4'-P energy: -60.716 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -13.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -326.397392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.397392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.397392 (E_RNA) where: Base-Base interactions energy: -127.339 where: short stacking energy: -78.188 Base-Backbone interact. energy: 0.206 local terms energy: -199.264543 where: bonds (distance) C4'-P energy: -62.657 bonds (distance) P-C4' energy: -59.050 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: 4.614 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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -258.933991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.933991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.933991 (E_RNA) where: Base-Base interactions energy: -83.659 where: short stacking energy: -71.755 Base-Backbone interact. energy: -0.705 local terms energy: -174.569223 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: 2.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -251.022967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.022967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.022967 (E_RNA) where: Base-Base interactions energy: -108.944 where: short stacking energy: -76.868 Base-Backbone interact. energy: 4.201 local terms energy: -146.280188 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -1.926 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: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -944.680197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.680197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.680197 (E_RNA) where: Base-Base interactions energy: -622.720 where: short stacking energy: -282.222 Base-Backbone interact. energy: -0.005 local terms energy: -321.954620 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -57.949 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -53.940 tors. eta vs tors. theta energy: -89.475 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: 164 Temperature: 0.950000 Total energy: -911.190044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.190044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.190044 (E_RNA) where: Base-Base interactions energy: -611.795 where: short stacking energy: -262.609 Base-Backbone interact. energy: -0.537 local terms energy: -298.858788 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -63.525 flat angles P-C4'-P energy: -48.349 tors. eta vs tors. theta energy: -85.756 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: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -889.835724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.835724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.835724 (E_RNA) where: Base-Base interactions energy: -599.335 where: short stacking energy: -253.458 Base-Backbone interact. energy: -0.589 local terms energy: -289.911285 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -64.453 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -77.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -785.884586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.884586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.884586 (E_RNA) where: Base-Base interactions energy: -517.260 where: short stacking energy: -242.865 Base-Backbone interact. energy: 1.352 local terms energy: -269.976417 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -60.475 flat angles C4'-P-C4' energy: -63.344 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -736.593379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.593379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.593379 (E_RNA) where: Base-Base interactions energy: -477.700 where: short stacking energy: -208.534 Base-Backbone interact. energy: 1.949 local terms energy: -260.842014 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -59.508 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -61.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -617.624316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.624316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.624316 (E_RNA) where: Base-Base interactions energy: -371.669 where: short stacking energy: -171.751 Base-Backbone interact. energy: 0.288 local terms energy: -246.242993 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -41.843 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: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -459.077184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.077184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.077184 (E_RNA) where: Base-Base interactions energy: -276.923 where: short stacking energy: -143.880 Base-Backbone interact. energy: 0.495 local terms energy: -182.649554 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -24.358 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: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -342.358910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.358910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.358910 (E_RNA) where: Base-Base interactions energy: -179.424 where: short stacking energy: -106.411 Base-Backbone interact. energy: -0.728 local terms energy: -162.207678 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -18.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -250.306029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.306029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.306029 (E_RNA) where: Base-Base interactions energy: -81.278 where: short stacking energy: -68.180 Base-Backbone interact. energy: 1.324 local terms energy: -170.352077 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: 10.569 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: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -232.413429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.413429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.413429 (E_RNA) where: Base-Base interactions energy: -91.778 where: short stacking energy: -77.706 Base-Backbone interact. energy: 1.584 local terms energy: -142.218944 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: 4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -953.111979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.111979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.111979 (E_RNA) where: Base-Base interactions energy: -640.839 where: short stacking energy: -279.363 Base-Backbone interact. energy: -0.897 local terms energy: -311.375931 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -65.658 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -85.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -889.943231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.943231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.943231 (E_RNA) where: Base-Base interactions energy: -592.300 where: short stacking energy: -267.768 Base-Backbone interact. energy: 0.565 local terms energy: -298.208772 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -63.549 flat angles C4'-P-C4' energy: -61.986 flat angles P-C4'-P energy: -52.878 tors. eta vs tors. theta energy: -72.051 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: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -890.385244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.385244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.385244 (E_RNA) where: Base-Base interactions energy: -607.412 where: short stacking energy: -275.447 Base-Backbone interact. energy: -2.324 local terms energy: -280.648768 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -77.556 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -799.756197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.756197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.756197 (E_RNA) where: Base-Base interactions energy: -547.088 where: short stacking energy: -243.805 Base-Backbone interact. energy: 0.077 local terms energy: -252.744927 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -63.998 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: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -744.642945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.642945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.642945 (E_RNA) where: Base-Base interactions energy: -480.839 where: short stacking energy: -241.688 Base-Backbone interact. energy: -0.359 local terms energy: -263.444920 where: bonds (distance) C4'-P energy: -60.717 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -62.075 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -62.311 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: 165 Temperature: 1.150000 Total energy: -620.614091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.614091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.614091 (E_RNA) where: Base-Base interactions energy: -398.557 where: short stacking energy: -186.271 Base-Backbone interact. energy: -0.873 local terms energy: -221.184230 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -64.207 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -484.898462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.898462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.898462 (E_RNA) where: Base-Base interactions energy: -282.002 where: short stacking energy: -161.442 Base-Backbone interact. energy: -2.728 local terms energy: -200.168571 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -29.601 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: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -329.465653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.465653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.465653 (E_RNA) where: Base-Base interactions energy: -152.974 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.026 local terms energy: -176.466515 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -23.861 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -265.827744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.827744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.827744 (E_RNA) where: Base-Base interactions energy: -113.491 where: short stacking energy: -105.128 Base-Backbone interact. energy: -1.346 local terms energy: -150.990303 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -236.011533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.011533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.011533 (E_RNA) where: Base-Base interactions energy: -69.961 where: short stacking energy: -62.472 Base-Backbone interact. energy: -1.717 local terms energy: -164.333946 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: 5.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -946.553502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.553502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.553502 (E_RNA) where: Base-Base interactions energy: -617.628 where: short stacking energy: -273.355 Base-Backbone interact. energy: 0.321 local terms energy: -329.246635 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -62.599 flat angles C4'-P-C4' energy: -67.706 flat angles P-C4'-P energy: -53.890 tors. eta vs tors. theta energy: -89.480 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: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -889.886803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.886803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.886803 (E_RNA) where: Base-Base interactions energy: -603.581 where: short stacking energy: -283.600 Base-Backbone interact. energy: -0.992 local terms energy: -285.313952 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -59.945 flat angles C4'-P-C4' energy: -66.325 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -75.471 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: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -885.096112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.096112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.096112 (E_RNA) where: Base-Base interactions energy: -587.593 where: short stacking energy: -253.511 Base-Backbone interact. energy: -1.732 local terms energy: -295.771283 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -61.176 flat angles P-C4'-P energy: -45.751 tors. eta vs tors. theta energy: -71.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -821.006520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.006520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.006520 (E_RNA) where: Base-Base interactions energy: -534.863 where: short stacking energy: -237.370 Base-Backbone interact. energy: 1.110 local terms energy: -287.253164 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -63.798 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -72.893 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: 166 Temperature: 1.100000 Total energy: -708.886671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.886671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.886671 (E_RNA) where: Base-Base interactions energy: -452.246 where: short stacking energy: -211.392 Base-Backbone interact. energy: -0.127 local terms energy: -256.513121 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -63.051 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -626.229057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.229057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.229057 (E_RNA) where: Base-Base interactions energy: -374.666 where: short stacking energy: -178.324 Base-Backbone interact. energy: 2.088 local terms energy: -253.651452 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -64.972 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -41.540 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -471.646275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.646275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.646275 (E_RNA) where: Base-Base interactions energy: -258.802 where: short stacking energy: -140.328 Base-Backbone interact. energy: -1.022 local terms energy: -211.822158 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -352.016681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.016681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.016681 (E_RNA) where: Base-Base interactions energy: -159.626 where: short stacking energy: -94.648 Base-Backbone interact. energy: 5.808 local terms energy: -198.198306 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -63.638 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: 6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -272.492444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.492444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.492444 (E_RNA) where: Base-Base interactions energy: -85.583 where: short stacking energy: -78.603 Base-Backbone interact. energy: -2.534 local terms energy: -184.375780 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -55.151 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -9.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -242.993607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.993607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.993607 (E_RNA) where: Base-Base interactions energy: -87.546 where: short stacking energy: -67.529 Base-Backbone interact. energy: -2.491 local terms energy: -152.956780 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: 6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -946.034013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.034013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.034013 (E_RNA) where: Base-Base interactions energy: -626.119 where: short stacking energy: -276.035 Base-Backbone interact. energy: -0.970 local terms energy: -318.944606 where: bonds (distance) C4'-P energy: -59.415 bonds (distance) P-C4' energy: -56.551 flat angles C4'-P-C4' energy: -71.223 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -82.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -900.849057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.849057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.849057 (E_RNA) where: Base-Base interactions energy: -581.311 where: short stacking energy: -267.711 Base-Backbone interact. energy: -3.209 local terms energy: -316.329199 where: bonds (distance) C4'-P energy: -59.042 bonds (distance) P-C4' energy: -60.534 flat angles C4'-P-C4' energy: -66.816 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -83.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -899.764425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.764425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.764425 (E_RNA) where: Base-Base interactions energy: -612.861 where: short stacking energy: -275.506 Base-Backbone interact. energy: 1.337 local terms energy: -288.241189 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -63.117 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -82.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -802.324808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.324808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.324808 (E_RNA) where: Base-Base interactions energy: -539.396 where: short stacking energy: -237.999 Base-Backbone interact. energy: 0.378 local terms energy: -263.306533 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -65.880 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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -719.386409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.386409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.386409 (E_RNA) where: Base-Base interactions energy: -478.851 where: short stacking energy: -221.268 Base-Backbone interact. energy: -1.510 local terms energy: -239.025255 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -619.024124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.024124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.024124 (E_RNA) where: Base-Base interactions energy: -392.801 where: short stacking energy: -178.996 Base-Backbone interact. energy: -1.121 local terms energy: -225.102534 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -472.963697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.963697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.963697 (E_RNA) where: Base-Base interactions energy: -264.518 where: short stacking energy: -129.089 Base-Backbone interact. energy: -0.720 local terms energy: -207.725610 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -17.405 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: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -376.407372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.407372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.407372 (E_RNA) where: Base-Base interactions energy: -171.953 where: short stacking energy: -109.195 Base-Backbone interact. energy: -0.829 local terms energy: -203.624404 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -11.029 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: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -255.293603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.293603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.293603 (E_RNA) where: Base-Base interactions energy: -87.984 where: short stacking energy: -74.618 Base-Backbone interact. energy: 0.575 local terms energy: -167.884438 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: 3.890 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: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -244.165936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.165936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.165936 (E_RNA) where: Base-Base interactions energy: -99.139 where: short stacking energy: -77.166 Base-Backbone interact. energy: 1.490 local terms energy: -146.516604 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: 4.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -936.759410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.759410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.759410 (E_RNA) where: Base-Base interactions energy: -611.926 where: short stacking energy: -280.422 Base-Backbone interact. energy: -3.417 local terms energy: -321.416453 where: bonds (distance) C4'-P energy: -60.592 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -67.497 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -89.615 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -887.231767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.231767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.231767 (E_RNA) where: Base-Base interactions energy: -588.146 where: short stacking energy: -264.084 Base-Backbone interact. energy: -1.242 local terms energy: -297.843222 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -83.820 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: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -910.933339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.933339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.933339 (E_RNA) where: Base-Base interactions energy: -595.653 where: short stacking energy: -279.685 Base-Backbone interact. energy: 0.105 local terms energy: -315.385791 where: bonds (distance) C4'-P energy: -62.169 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -64.510 flat angles P-C4'-P energy: -48.832 tors. eta vs tors. theta energy: -83.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -857.152088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.152088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.152088 (E_RNA) where: Base-Base interactions energy: -565.420 where: short stacking energy: -265.067 Base-Backbone interact. energy: -1.892 local terms energy: -289.839875 where: bonds (distance) C4'-P energy: -61.505 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -59.848 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -78.135 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: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -704.304244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.304244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.304244 (E_RNA) where: Base-Base interactions energy: -472.062 where: short stacking energy: -200.514 Base-Backbone interact. energy: 2.627 local terms energy: -234.868936 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -56.770 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: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -639.490456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.490456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.490456 (E_RNA) where: Base-Base interactions energy: -387.293 where: short stacking energy: -186.514 Base-Backbone interact. energy: -1.576 local terms energy: -250.621789 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -485.123109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.123109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.123109 (E_RNA) where: Base-Base interactions energy: -272.198 where: short stacking energy: -137.664 Base-Backbone interact. energy: -0.437 local terms energy: -212.487597 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -20.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -363.021539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.021539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.021539 (E_RNA) where: Base-Base interactions energy: -176.304 where: short stacking energy: -117.047 Base-Backbone interact. energy: -3.304 local terms energy: -183.413683 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -10.745 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: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -272.286581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.286581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.286581 (E_RNA) where: Base-Base interactions energy: -96.703 where: short stacking energy: -94.817 Base-Backbone interact. energy: 2.218 local terms energy: -177.801708 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -232.175481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.175481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.175481 (E_RNA) where: Base-Base interactions energy: -86.885 where: short stacking energy: -69.503 Base-Backbone interact. energy: 2.190 local terms energy: -147.480832 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: 9.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -948.131507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.131507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.131507 (E_RNA) where: Base-Base interactions energy: -638.768 where: short stacking energy: -284.162 Base-Backbone interact. energy: -1.044 local terms energy: -308.320189 where: bonds (distance) C4'-P energy: -57.718 bonds (distance) P-C4' energy: -58.894 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -88.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -899.682400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.682400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.682400 (E_RNA) where: Base-Base interactions energy: -610.460 where: short stacking energy: -277.038 Base-Backbone interact. energy: -0.334 local terms energy: -288.887644 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -64.365 flat angles P-C4'-P energy: -42.865 tors. eta vs tors. theta energy: -76.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -881.810425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.810425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.810425 (E_RNA) where: Base-Base interactions energy: -591.071 where: short stacking energy: -255.467 Base-Backbone interact. energy: -1.889 local terms energy: -288.850479 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -67.814 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -78.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -812.172828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.172828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.172828 (E_RNA) where: Base-Base interactions energy: -535.531 where: short stacking energy: -234.559 Base-Backbone interact. energy: -0.502 local terms energy: -276.139645 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -67.979 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: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -731.024903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.024903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.024903 (E_RNA) where: Base-Base interactions energy: -473.245 where: short stacking energy: -215.547 Base-Backbone interact. energy: -0.481 local terms energy: -257.298874 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -56.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -608.485959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.485959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.485959 (E_RNA) where: Base-Base interactions energy: -372.478 where: short stacking energy: -174.143 Base-Backbone interact. energy: 1.224 local terms energy: -237.232338 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -466.805459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.805459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.805459 (E_RNA) where: Base-Base interactions energy: -289.265 where: short stacking energy: -153.469 Base-Backbone interact. energy: 1.977 local terms energy: -179.517744 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -14.456 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: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -348.177882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.177882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.177882 (E_RNA) where: Base-Base interactions energy: -156.723 where: short stacking energy: -102.875 Base-Backbone interact. energy: -0.566 local terms energy: -190.889185 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -7.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -265.519873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.519873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.519873 (E_RNA) where: Base-Base interactions energy: -93.039 where: short stacking energy: -84.555 Base-Backbone interact. energy: -0.084 local terms energy: -172.396700 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -240.634922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.634922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.634922 (E_RNA) where: Base-Base interactions energy: -102.391 where: short stacking energy: -69.876 Base-Backbone interact. energy: -0.548 local terms energy: -137.695709 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: 10.033 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: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -951.011420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.011420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.011420 (E_RNA) where: Base-Base interactions energy: -640.231 where: short stacking energy: -272.668 Base-Backbone interact. energy: 1.040 local terms energy: -311.820315 where: bonds (distance) C4'-P energy: -61.673 bonds (distance) P-C4' energy: -62.405 flat angles C4'-P-C4' energy: -67.279 flat angles P-C4'-P energy: -40.941 tors. eta vs tors. theta energy: -79.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -903.335642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.335642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.335642 (E_RNA) where: Base-Base interactions energy: -602.940 where: short stacking energy: -279.510 Base-Backbone interact. energy: -0.596 local terms energy: -299.800562 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -63.004 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -81.385 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: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -893.271712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.271712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.271712 (E_RNA) where: Base-Base interactions energy: -594.198 where: short stacking energy: -266.734 Base-Backbone interact. energy: -0.486 local terms energy: -298.587758 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -79.832 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: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -803.483834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.483834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.483834 (E_RNA) where: Base-Base interactions energy: -527.112 where: short stacking energy: -235.319 Base-Backbone interact. energy: -2.337 local terms energy: -274.035500 where: bonds (distance) C4'-P energy: -59.615 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -62.709 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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -726.136361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.136361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.136361 (E_RNA) where: Base-Base interactions energy: -465.134 where: short stacking energy: -212.955 Base-Backbone interact. energy: -0.193 local terms energy: -260.809990 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -40.390 tors. eta vs tors. theta energy: -56.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -604.287753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.287753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.287753 (E_RNA) where: Base-Base interactions energy: -375.532 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.710 local terms energy: -228.046277 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -58.974 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -34.614 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: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -465.207358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.207358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.207358 (E_RNA) where: Base-Base interactions energy: -257.085 where: short stacking energy: -129.102 Base-Backbone interact. energy: 0.597 local terms energy: -208.718910 where: bonds (distance) C4'-P energy: -58.961 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -38.250 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: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -374.701148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.701148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.701148 (E_RNA) where: Base-Base interactions energy: -180.828 where: short stacking energy: -122.521 Base-Backbone interact. energy: 5.793 local terms energy: -199.665754 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -294.015311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.015311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.015311 (E_RNA) where: Base-Base interactions energy: -130.196 where: short stacking energy: -88.862 Base-Backbone interact. energy: 1.086 local terms energy: -164.906063 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: 0.658 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: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -240.382474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.382474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.382474 (E_RNA) where: Base-Base interactions energy: -97.013 where: short stacking energy: -73.508 Base-Backbone interact. energy: -0.195 local terms energy: -143.174479 where: bonds (distance) C4'-P energy: -56.021 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: 13.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -960.518935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.518935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.518935 (E_RNA) where: Base-Base interactions energy: -634.972 where: short stacking energy: -281.095 Base-Backbone interact. energy: -0.674 local terms energy: -324.872508 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -64.104 flat angles C4'-P-C4' energy: -65.753 flat angles P-C4'-P energy: -50.252 tors. eta vs tors. theta energy: -88.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -920.515912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.515912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.515912 (E_RNA) where: Base-Base interactions energy: -614.565 where: short stacking energy: -287.649 Base-Backbone interact. energy: -0.376 local terms energy: -305.574931 where: bonds (distance) C4'-P energy: -56.766 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -65.489 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -77.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -883.156219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.156219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.156219 (E_RNA) where: Base-Base interactions energy: -588.920 where: short stacking energy: -238.540 Base-Backbone interact. energy: -1.594 local terms energy: -292.642789 where: bonds (distance) C4'-P energy: -57.689 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -67.803 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -73.855 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: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -809.628431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.628431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.628431 (E_RNA) where: Base-Base interactions energy: -545.209 where: short stacking energy: -239.467 Base-Backbone interact. energy: -0.917 local terms energy: -263.502251 where: bonds (distance) C4'-P energy: -63.047 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -63.518 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: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -726.932642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.932642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.932642 (E_RNA) where: Base-Base interactions energy: -473.329 where: short stacking energy: -209.228 Base-Backbone interact. energy: -0.251 local terms energy: -253.352353 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -61.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -620.728023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.728023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.728023 (E_RNA) where: Base-Base interactions energy: -392.291 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.468 local terms energy: -227.969142 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -29.884 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -476.198512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.198512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.198512 (E_RNA) where: Base-Base interactions energy: -258.699 where: short stacking energy: -149.833 Base-Backbone interact. energy: -0.962 local terms energy: -216.537522 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -396.682865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.682865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.682865 (E_RNA) where: Base-Base interactions energy: -232.679 where: short stacking energy: -115.000 Base-Backbone interact. energy: 2.039 local terms energy: -166.042972 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -11.496 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: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -298.755812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.755812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.755812 (E_RNA) where: Base-Base interactions energy: -126.241 where: short stacking energy: -69.298 Base-Backbone interact. energy: -1.651 local terms energy: -170.864249 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -1.721 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: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -301.023533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.023533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.023533 (E_RNA) where: Base-Base interactions energy: -110.336 where: short stacking energy: -99.134 Base-Backbone interact. energy: -1.301 local terms energy: -189.387038 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -933.174149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.174149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.174149 (E_RNA) where: Base-Base interactions energy: -627.853 where: short stacking energy: -297.321 Base-Backbone interact. energy: -0.658 local terms energy: -304.663128 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -69.094 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -79.591 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: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -925.844197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.844197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.844197 (E_RNA) where: Base-Base interactions energy: -622.378 where: short stacking energy: -262.889 Base-Backbone interact. energy: -3.119 local terms energy: -300.347606 where: bonds (distance) C4'-P energy: -57.757 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -66.073 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -89.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -901.532402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.532402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.532402 (E_RNA) where: Base-Base interactions energy: -619.645 where: short stacking energy: -251.455 Base-Backbone interact. energy: -1.118 local terms energy: -280.769178 where: bonds (distance) C4'-P energy: -60.473 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -69.672 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: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -777.363228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.363228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.363228 (E_RNA) where: Base-Base interactions energy: -521.168 where: short stacking energy: -241.756 Base-Backbone interact. energy: -0.842 local terms energy: -255.352769 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -58.692 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -64.849 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: 172 Temperature: 1.100000 Total energy: -721.569125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.569125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.569125 (E_RNA) where: Base-Base interactions energy: -455.508 where: short stacking energy: -207.765 Base-Backbone interact. energy: -1.685 local terms energy: -264.375953 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -62.832 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -61.718 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: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -647.852065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.852065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.852065 (E_RNA) where: Base-Base interactions energy: -406.988 where: short stacking energy: -192.151 Base-Backbone interact. energy: -0.018 local terms energy: -240.846195 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -42.395 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -454.158848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.158848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.158848 (E_RNA) where: Base-Base interactions energy: -239.004 where: short stacking energy: -131.472 Base-Backbone interact. energy: 0.942 local terms energy: -216.096556 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -441.839725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.839725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.839725 (E_RNA) where: Base-Base interactions energy: -249.217 where: short stacking energy: -127.449 Base-Backbone interact. energy: 0.202 local terms energy: -192.824858 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -10.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -275.325385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.325385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.325385 (E_RNA) where: Base-Base interactions energy: -89.653 where: short stacking energy: -75.855 Base-Backbone interact. energy: -0.448 local terms energy: -185.224864 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: 0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -285.029850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.029850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.029850 (E_RNA) where: Base-Base interactions energy: -119.836 where: short stacking energy: -74.193 Base-Backbone interact. energy: -2.231 local terms energy: -162.962746 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: 2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -940.520716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.520716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.520716 (E_RNA) where: Base-Base interactions energy: -638.288 where: short stacking energy: -296.705 Base-Backbone interact. energy: 0.101 local terms energy: -302.333522 where: bonds (distance) C4'-P energy: -63.531 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -63.261 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -87.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -927.496860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.496860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.496860 (E_RNA) where: Base-Base interactions energy: -636.293 where: short stacking energy: -272.058 Base-Backbone interact. energy: -0.672 local terms energy: -290.531898 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -62.004 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -75.648 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: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -928.001925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.001925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.001925 (E_RNA) where: Base-Base interactions energy: -621.089 where: short stacking energy: -275.454 Base-Backbone interact. energy: -1.719 local terms energy: -305.194168 where: bonds (distance) C4'-P energy: -57.512 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -62.421 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -86.342 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: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -778.249146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.249146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.249146 (E_RNA) where: Base-Base interactions energy: -520.581 where: short stacking energy: -227.419 Base-Backbone interact. energy: -1.156 local terms energy: -256.511823 where: bonds (distance) C4'-P energy: -56.587 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -58.514 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: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -734.786809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.786809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.786809 (E_RNA) where: Base-Base interactions energy: -478.237 where: short stacking energy: -229.490 Base-Backbone interact. energy: 3.252 local terms energy: -259.801723 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -60.890 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -61.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -621.856048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.856048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.856048 (E_RNA) where: Base-Base interactions energy: -400.512 where: short stacking energy: -196.468 Base-Backbone interact. energy: -0.571 local terms energy: -220.773451 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -55.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -513.051349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.051349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.051349 (E_RNA) where: Base-Base interactions energy: -278.588 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.247 local terms energy: -234.216502 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -478.274832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.274832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.274832 (E_RNA) where: Base-Base interactions energy: -263.456 where: short stacking energy: -152.298 Base-Backbone interact. energy: -1.215 local terms energy: -213.604318 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -65.675 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -24.105 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: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -282.495145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.495145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.495145 (E_RNA) where: Base-Base interactions energy: -112.488 where: short stacking energy: -77.812 Base-Backbone interact. energy: -1.221 local terms energy: -168.786790 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: 0.580 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: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -250.169468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.169468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.169468 (E_RNA) where: Base-Base interactions energy: -85.658 where: short stacking energy: -62.115 Base-Backbone interact. energy: -1.704 local terms energy: -162.808244 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: 3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -934.759751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.759751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.759751 (E_RNA) where: Base-Base interactions energy: -616.508 where: short stacking energy: -268.974 Base-Backbone interact. energy: -0.686 local terms energy: -317.565528 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -60.632 flat angles C4'-P-C4' energy: -68.752 flat angles P-C4'-P energy: -52.603 tors. eta vs tors. theta energy: -77.244 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: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -927.834457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.834457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.834457 (E_RNA) where: Base-Base interactions energy: -629.932 where: short stacking energy: -267.409 Base-Backbone interact. energy: -2.867 local terms energy: -295.035690 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -59.779 flat angles C4'-P-C4' energy: -66.848 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -77.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -909.510390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.510390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.510390 (E_RNA) where: Base-Base interactions energy: -620.965 where: short stacking energy: -264.288 Base-Backbone interact. energy: -2.032 local terms energy: -286.513570 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -74.378 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: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -768.909162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.909162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.909162 (E_RNA) where: Base-Base interactions energy: -497.690 where: short stacking energy: -232.097 Base-Backbone interact. energy: -0.445 local terms energy: -270.773680 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -66.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -752.281223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.281223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.281223 (E_RNA) where: Base-Base interactions energy: -493.109 where: short stacking energy: -221.866 Base-Backbone interact. energy: 0.248 local terms energy: -259.420000 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -62.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -611.346009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.346009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.346009 (E_RNA) where: Base-Base interactions energy: -374.038 where: short stacking energy: -174.370 Base-Backbone interact. energy: -1.690 local terms energy: -235.618116 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -471.317421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.317421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.317421 (E_RNA) where: Base-Base interactions energy: -282.844 where: short stacking energy: -134.078 Base-Backbone interact. energy: -1.465 local terms energy: -187.008130 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -501.524213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.524213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.524213 (E_RNA) where: Base-Base interactions energy: -311.443 where: short stacking energy: -164.213 Base-Backbone interact. energy: 0.292 local terms energy: -190.373002 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -32.335 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: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -257.071342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.071342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.071342 (E_RNA) where: Base-Base interactions energy: -87.106 where: short stacking energy: -85.840 Base-Backbone interact. energy: -0.918 local terms energy: -169.047729 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -57.147 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -247.198253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.198253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.198253 (E_RNA) where: Base-Base interactions energy: -100.575 where: short stacking energy: -80.294 Base-Backbone interact. energy: -0.653 local terms energy: -145.969728 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: 1.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -931.709183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.709183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.709183 (E_RNA) where: Base-Base interactions energy: -631.288 where: short stacking energy: -262.321 Base-Backbone interact. energy: -0.616 local terms energy: -299.805027 where: bonds (distance) C4'-P energy: -56.205 bonds (distance) P-C4' energy: -63.907 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -46.334 tors. eta vs tors. theta energy: -76.964 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: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -914.676032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.676032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.676032 (E_RNA) where: Base-Base interactions energy: -626.120 where: short stacking energy: -257.256 Base-Backbone interact. energy: 0.039 local terms energy: -288.595141 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -64.662 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -72.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -937.605964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.605964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.605964 (E_RNA) where: Base-Base interactions energy: -642.754 where: short stacking energy: -264.131 Base-Backbone interact. energy: -0.869 local terms energy: -293.983019 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -60.380 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -81.982 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: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -794.666084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.666084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.666084 (E_RNA) where: Base-Base interactions energy: -535.498 where: short stacking energy: -236.184 Base-Backbone interact. energy: -1.065 local terms energy: -258.103383 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -66.549 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: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -736.686966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.686966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.686966 (E_RNA) where: Base-Base interactions energy: -492.685 where: short stacking energy: -226.562 Base-Backbone interact. energy: -1.386 local terms energy: -242.616081 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -61.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -623.755309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.755309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.755309 (E_RNA) where: Base-Base interactions energy: -383.578 where: short stacking energy: -191.451 Base-Backbone interact. energy: -0.561 local terms energy: -239.616836 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -461.161755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.161755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.161755 (E_RNA) where: Base-Base interactions energy: -268.546 where: short stacking energy: -143.486 Base-Backbone interact. energy: 0.497 local terms energy: -193.113346 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -22.491 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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -475.151820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.151820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.151820 (E_RNA) where: Base-Base interactions energy: -265.759 where: short stacking energy: -144.387 Base-Backbone interact. energy: -0.020 local terms energy: -209.373376 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -25.867 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: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -265.850240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.850240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.850240 (E_RNA) where: Base-Base interactions energy: -105.218 where: short stacking energy: -78.137 Base-Backbone interact. energy: -1.195 local terms energy: -159.437321 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -26.742 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: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -247.374551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.374551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.374551 (E_RNA) where: Base-Base interactions energy: -91.429 where: short stacking energy: -84.993 Base-Backbone interact. energy: 1.055 local terms energy: -157.000998 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -5.634 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: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -948.317327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.317327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.317327 (E_RNA) where: Base-Base interactions energy: -635.588 where: short stacking energy: -285.389 Base-Backbone interact. energy: -1.749 local terms energy: -310.979791 where: bonds (distance) C4'-P energy: -58.273 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -62.765 flat angles P-C4'-P energy: -44.428 tors. eta vs tors. theta energy: -87.833 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: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -911.237635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.237635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.237635 (E_RNA) where: Base-Base interactions energy: -626.238 where: short stacking energy: -253.772 Base-Backbone interact. energy: 0.277 local terms energy: -285.276064 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -60.092 flat angles C4'-P-C4' energy: -70.290 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -72.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -915.895475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.895475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.895475 (E_RNA) where: Base-Base interactions energy: -619.703 where: short stacking energy: -255.449 Base-Backbone interact. energy: -3.241 local terms energy: -292.951781 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -58.491 flat angles C4'-P-C4' energy: -61.628 flat angles P-C4'-P energy: -50.587 tors. eta vs tors. theta energy: -77.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -806.909936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.909936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.909936 (E_RNA) where: Base-Base interactions energy: -528.131 where: short stacking energy: -228.751 Base-Backbone interact. energy: -0.373 local terms energy: -278.405031 where: bonds (distance) C4'-P energy: -59.843 bonds (distance) P-C4' energy: -58.094 flat angles C4'-P-C4' energy: -61.020 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -61.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -744.011716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.011716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.011716 (E_RNA) where: Base-Base interactions energy: -489.038 where: short stacking energy: -214.908 Base-Backbone interact. energy: -0.648 local terms energy: -254.325919 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -61.559 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -600.939727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.939727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.939727 (E_RNA) where: Base-Base interactions energy: -385.453 where: short stacking energy: -191.413 Base-Backbone interact. energy: -0.833 local terms energy: -214.653729 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -43.315 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: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -470.427803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.427803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.427803 (E_RNA) where: Base-Base interactions energy: -264.941 where: short stacking energy: -142.218 Base-Backbone interact. energy: -0.149 local terms energy: -205.337551 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -419.779155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.779155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.779155 (E_RNA) where: Base-Base interactions energy: -241.405 where: short stacking energy: -132.316 Base-Backbone interact. energy: 2.194 local terms energy: -180.568808 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -288.423231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.423231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.423231 (E_RNA) where: Base-Base interactions energy: -115.672 where: short stacking energy: -85.621 Base-Backbone interact. energy: 0.027 local terms energy: -172.778006 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: 5.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -252.520798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.520798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.520798 (E_RNA) where: Base-Base interactions energy: -85.837 where: short stacking energy: -74.320 Base-Backbone interact. energy: -1.925 local terms energy: -164.758064 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: 6.125 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: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -951.634605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.634605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.634605 (E_RNA) where: Base-Base interactions energy: -651.742 where: short stacking energy: -273.210 Base-Backbone interact. energy: 2.226 local terms energy: -302.118633 where: bonds (distance) C4'-P energy: -59.530 bonds (distance) P-C4' energy: -62.939 flat angles C4'-P-C4' energy: -68.853 flat angles P-C4'-P energy: -35.533 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: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -937.764855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.764855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.764855 (E_RNA) where: Base-Base interactions energy: -640.371 where: short stacking energy: -283.290 Base-Backbone interact. energy: -0.977 local terms energy: -296.416749 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -66.773 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -83.951 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: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -855.309321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.309321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.309321 (E_RNA) where: Base-Base interactions energy: -591.891 where: short stacking energy: -204.893 Base-Backbone interact. energy: 1.900 local terms energy: -265.318391 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -38.848 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: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -791.423359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.423359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.423359 (E_RNA) where: Base-Base interactions energy: -559.648 where: short stacking energy: -241.638 Base-Backbone interact. energy: -0.826 local terms energy: -230.949601 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -56.068 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -733.048672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.048672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.048672 (E_RNA) where: Base-Base interactions energy: -495.056 where: short stacking energy: -223.407 Base-Backbone interact. energy: -0.384 local terms energy: -237.608360 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -55.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -619.297852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.297852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.297852 (E_RNA) where: Base-Base interactions energy: -392.936 where: short stacking energy: -186.004 Base-Backbone interact. energy: 2.213 local terms energy: -228.575123 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -41.838 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -487.956477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.956477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.956477 (E_RNA) where: Base-Base interactions energy: -274.640 where: short stacking energy: -150.075 Base-Backbone interact. energy: -1.238 local terms energy: -212.078397 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -396.218813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.218813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.218813 (E_RNA) where: Base-Base interactions energy: -230.214 where: short stacking energy: -116.670 Base-Backbone interact. energy: -0.790 local terms energy: -165.215297 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -9.432 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: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -308.416363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.416363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.416363 (E_RNA) where: Base-Base interactions energy: -123.726 where: short stacking energy: -90.316 Base-Backbone interact. energy: 9.001 local terms energy: -193.691476 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -8.094 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: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -274.715603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.715603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.715603 (E_RNA) where: Base-Base interactions energy: -92.867 where: short stacking energy: -92.321 Base-Backbone interact. energy: -0.481 local terms energy: -181.368114 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -4.911 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: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -954.933020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.933020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.933020 (E_RNA) where: Base-Base interactions energy: -648.198 where: short stacking energy: -286.110 Base-Backbone interact. energy: -1.078 local terms energy: -305.657081 where: bonds (distance) C4'-P energy: -60.266 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -63.865 flat angles P-C4'-P energy: -46.744 tors. eta vs tors. theta energy: -81.292 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: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -958.412661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.412661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.412661 (E_RNA) where: Base-Base interactions energy: -649.918 where: short stacking energy: -293.955 Base-Backbone interact. energy: -2.114 local terms energy: -306.380633 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -64.171 flat angles P-C4'-P energy: -49.970 tors. eta vs tors. theta energy: -88.393 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: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -863.195450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.195450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.195450 (E_RNA) where: Base-Base interactions energy: -588.183 where: short stacking energy: -254.758 Base-Backbone interact. energy: -0.212 local terms energy: -274.800904 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -60.838 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -70.900 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: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -776.555124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.555124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.555124 (E_RNA) where: Base-Base interactions energy: -516.792 where: short stacking energy: -211.162 Base-Backbone interact. energy: -0.858 local terms energy: -258.905424 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -62.235 flat angles C4'-P-C4' energy: -63.241 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -56.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -721.857410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.857410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.857410 (E_RNA) where: Base-Base interactions energy: -478.552 where: short stacking energy: -210.729 Base-Backbone interact. energy: 0.093 local terms energy: -243.398589 where: bonds (distance) C4'-P energy: -62.708 bonds (distance) P-C4' energy: -56.233 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -597.697613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.697613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.697613 (E_RNA) where: Base-Base interactions energy: -372.353 where: short stacking energy: -178.931 Base-Backbone interact. energy: -0.614 local terms energy: -224.730842 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -46.065 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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -439.556473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.556473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.556473 (E_RNA) where: Base-Base interactions energy: -247.955 where: short stacking energy: -131.918 Base-Backbone interact. energy: -1.338 local terms energy: -190.263435 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -64.541 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -10.225 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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -487.171160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.171160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.171160 (E_RNA) where: Base-Base interactions energy: -283.538 where: short stacking energy: -154.191 Base-Backbone interact. energy: -1.769 local terms energy: -201.864404 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -22.512 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: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -285.463202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.463202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.463202 (E_RNA) where: Base-Base interactions energy: -133.879 where: short stacking energy: -89.828 Base-Backbone interact. energy: 0.871 local terms energy: -152.455991 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: 0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -231.403682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.403682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.403682 (E_RNA) where: Base-Base interactions energy: -88.796 where: short stacking energy: -69.130 Base-Backbone interact. energy: 0.116 local terms energy: -142.723961 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: 13.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -951.059039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.059039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.059039 (E_RNA) where: Base-Base interactions energy: -638.272 where: short stacking energy: -282.338 Base-Backbone interact. energy: -1.062 local terms energy: -311.724938 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -67.520 flat angles C4'-P-C4' energy: -63.540 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -82.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -957.508292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.508292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.508292 (E_RNA) where: Base-Base interactions energy: -647.622 where: short stacking energy: -270.773 Base-Backbone interact. energy: -1.585 local terms energy: -308.301449 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -59.025 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -41.814 tors. eta vs tors. theta energy: -84.243 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: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -868.493497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.493497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.493497 (E_RNA) where: Base-Base interactions energy: -592.053 where: short stacking energy: -249.409 Base-Backbone interact. energy: -1.382 local terms energy: -275.058833 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -59.218 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -60.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -786.156612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.156612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.156612 (E_RNA) where: Base-Base interactions energy: -522.761 where: short stacking energy: -222.156 Base-Backbone interact. energy: -1.777 local terms energy: -261.618845 where: bonds (distance) C4'-P energy: -56.967 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -53.609 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: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -722.078432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.078432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.078432 (E_RNA) where: Base-Base interactions energy: -476.704 where: short stacking energy: -207.946 Base-Backbone interact. energy: -0.805 local terms energy: -244.569487 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -53.782 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: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -577.272921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.272921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272921 (E_RNA) where: Base-Base interactions energy: -336.612 where: short stacking energy: -180.494 Base-Backbone interact. energy: -0.005 local terms energy: -240.655892 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -37.020 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: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -484.684328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.684328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.684328 (E_RNA) where: Base-Base interactions energy: -303.240 where: short stacking energy: -150.857 Base-Backbone interact. energy: 1.253 local terms energy: -182.697365 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -21.469 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: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -471.356473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.356473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.356473 (E_RNA) where: Base-Base interactions energy: -281.632 where: short stacking energy: -142.690 Base-Backbone interact. energy: -0.351 local terms energy: -189.372942 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -251.844277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.844277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.844277 (E_RNA) where: Base-Base interactions energy: -79.147 where: short stacking energy: -72.760 Base-Backbone interact. energy: -0.698 local terms energy: -171.998997 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: 5.302 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: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -240.219318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.219318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.219318 (E_RNA) where: Base-Base interactions energy: -82.376 where: short stacking energy: -64.626 Base-Backbone interact. energy: -0.503 local terms energy: -157.340266 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: 4.713 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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -973.706672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.706672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.706672 (E_RNA) where: Base-Base interactions energy: -681.216 where: short stacking energy: -288.512 Base-Backbone interact. energy: -1.192 local terms energy: -291.299411 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -84.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -919.352439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.352439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.352439 (E_RNA) where: Base-Base interactions energy: -606.949 where: short stacking energy: -270.701 Base-Backbone interact. energy: -1.858 local terms energy: -310.544756 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -59.278 flat angles P-C4'-P energy: -47.097 tors. eta vs tors. theta energy: -84.517 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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -831.999738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.999738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.999738 (E_RNA) where: Base-Base interactions energy: -564.796 where: short stacking energy: -254.795 Base-Backbone interact. energy: -1.374 local terms energy: -265.829605 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -63.195 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: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -877.386267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.386267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.386267 (E_RNA) where: Base-Base interactions energy: -604.001 where: short stacking energy: -269.851 Base-Backbone interact. energy: -1.137 local terms energy: -272.247604 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -44.709 tors. eta vs tors. theta energy: -75.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -739.253429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.253429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.253429 (E_RNA) where: Base-Base interactions energy: -461.585 where: short stacking energy: -213.112 Base-Backbone interact. energy: -1.957 local terms energy: -275.711144 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -59.342 flat angles C4'-P-C4' energy: -63.397 flat angles P-C4'-P energy: -37.840 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: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -588.421740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.421740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.421740 (E_RNA) where: Base-Base interactions energy: -364.996 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.100 local terms energy: -223.326329 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -484.207872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.207872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.207872 (E_RNA) where: Base-Base interactions energy: -291.368 where: short stacking energy: -155.833 Base-Backbone interact. energy: 1.408 local terms energy: -194.247834 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -507.659180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.659180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.659180 (E_RNA) where: Base-Base interactions energy: -294.853 where: short stacking energy: -142.234 Base-Backbone interact. energy: 2.664 local terms energy: -215.470964 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -60.432 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -246.113408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.113408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.113408 (E_RNA) where: Base-Base interactions energy: -102.460 where: short stacking energy: -67.844 Base-Backbone interact. energy: -0.484 local terms energy: -143.169221 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: 14.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -251.040408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.040408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.040408 (E_RNA) where: Base-Base interactions energy: -97.203 where: short stacking energy: -94.091 Base-Backbone interact. energy: -0.071 local terms energy: -153.767034 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -3.362 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: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -964.434105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.434105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.434105 (E_RNA) where: Base-Base interactions energy: -662.685 where: short stacking energy: -281.737 Base-Backbone interact. energy: -1.736 local terms energy: -300.013513 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -87.393 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: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -937.191822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.191822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.191822 (E_RNA) where: Base-Base interactions energy: -630.306 where: short stacking energy: -277.619 Base-Backbone interact. energy: 0.231 local terms energy: -307.117165 where: bonds (distance) C4'-P energy: -62.701 bonds (distance) P-C4' energy: -62.454 flat angles C4'-P-C4' energy: -64.860 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -83.815 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: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -805.761312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.761312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.761312 (E_RNA) where: Base-Base interactions energy: -545.065 where: short stacking energy: -226.875 Base-Backbone interact. energy: -1.326 local terms energy: -259.369937 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -37.436 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: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -852.075891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.075891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.075891 (E_RNA) where: Base-Base interactions energy: -590.670 where: short stacking energy: -242.343 Base-Backbone interact. energy: 0.051 local terms energy: -261.457100 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -73.615 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: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -708.912222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.912222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.912222 (E_RNA) where: Base-Base interactions energy: -450.987 where: short stacking energy: -218.183 Base-Backbone interact. energy: -0.507 local terms energy: -257.418078 where: bonds (distance) C4'-P energy: -61.091 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -54.622 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: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -584.289699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.289699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.289699 (E_RNA) where: Base-Base interactions energy: -342.901 where: short stacking energy: -167.648 Base-Backbone interact. energy: 0.521 local terms energy: -241.909735 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -486.745873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.745873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.745873 (E_RNA) where: Base-Base interactions energy: -292.632 where: short stacking energy: -144.238 Base-Backbone interact. energy: 0.922 local terms energy: -195.036178 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -31.585 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: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -485.348683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.348683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.348683 (E_RNA) where: Base-Base interactions energy: -288.224 where: short stacking energy: -156.277 Base-Backbone interact. energy: -1.702 local terms energy: -195.422372 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -250.791059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.791059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.791059 (E_RNA) where: Base-Base interactions energy: -70.355 where: short stacking energy: -66.601 Base-Backbone interact. energy: -0.312 local terms energy: -180.124454 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -58.870 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: 5.453 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: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -253.013107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.013107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.013107 (E_RNA) where: Base-Base interactions energy: -80.212 where: short stacking energy: -64.770 Base-Backbone interact. energy: -1.210 local terms energy: -171.591884 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -7.766 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: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -972.148389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.148389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.148389 (E_RNA) where: Base-Base interactions energy: -679.645 where: short stacking energy: -275.900 Base-Backbone interact. energy: 0.597 local terms energy: -293.100102 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -86.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -916.825012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.825012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.825012 (E_RNA) where: Base-Base interactions energy: -615.247 where: short stacking energy: -263.545 Base-Backbone interact. energy: -0.782 local terms energy: -300.795784 where: bonds (distance) C4'-P energy: -59.537 bonds (distance) P-C4' energy: -57.626 flat angles C4'-P-C4' energy: -62.549 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -79.267 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: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -858.712989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.712989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.712989 (E_RNA) where: Base-Base interactions energy: -595.908 where: short stacking energy: -257.476 Base-Backbone interact. energy: -0.046 local terms energy: -262.758560 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -62.948 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -71.092 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: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -814.070707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.070707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.070707 (E_RNA) where: Base-Base interactions energy: -548.255 where: short stacking energy: -238.538 Base-Backbone interact. energy: 0.610 local terms energy: -266.425085 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -64.236 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -69.528 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: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -687.594226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.594226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.594226 (E_RNA) where: Base-Base interactions energy: -442.245 where: short stacking energy: -204.292 Base-Backbone interact. energy: 1.419 local terms energy: -246.767558 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -60.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -567.382756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.382756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.382756 (E_RNA) where: Base-Base interactions energy: -333.624 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.646 local terms energy: -233.112874 where: bonds (distance) C4'-P energy: -54.332 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -36.865 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: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -547.995261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.995261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.995261 (E_RNA) where: Base-Base interactions energy: -316.945 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.469 local terms energy: -230.581000 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -57.048 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -39.345 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: 182 Temperature: 1.250000 Total energy: -453.353484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.353484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.353484 (E_RNA) where: Base-Base interactions energy: -242.079 where: short stacking energy: -111.248 Base-Backbone interact. energy: -0.914 local terms energy: -210.360472 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -11.824 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: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -262.926447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.926447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.926447 (E_RNA) where: Base-Base interactions energy: -95.318 where: short stacking energy: -72.936 Base-Backbone interact. energy: -1.435 local terms energy: -166.173692 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: 15.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -232.517006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.517006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.517006 (E_RNA) where: Base-Base interactions energy: -69.062 where: short stacking energy: -63.560 Base-Backbone interact. energy: 0.250 local terms energy: -163.704851 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: 14.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -977.903822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.903822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.903822 (E_RNA) where: Base-Base interactions energy: -662.365 where: short stacking energy: -281.173 Base-Backbone interact. energy: -1.870 local terms energy: -313.667985 where: bonds (distance) C4'-P energy: -66.189 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -64.365 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -83.188 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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -908.701203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.701203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.701203 (E_RNA) where: Base-Base interactions energy: -604.072 where: short stacking energy: -261.041 Base-Backbone interact. energy: -1.772 local terms energy: -302.857242 where: bonds (distance) C4'-P energy: -63.817 bonds (distance) P-C4' energy: -61.316 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -79.624 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: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -888.524558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.524558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.524558 (E_RNA) where: Base-Base interactions energy: -602.739 where: short stacking energy: -257.770 Base-Backbone interact. energy: -0.589 local terms energy: -285.196685 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -62.900 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -71.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -803.681561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.681561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.681561 (E_RNA) where: Base-Base interactions energy: -532.125 where: short stacking energy: -239.966 Base-Backbone interact. energy: -1.986 local terms energy: -269.569902 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -64.595 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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -691.115286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.115286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.115286 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -210.895 Base-Backbone interact. energy: 0.316 local terms energy: -250.871958 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -44.975 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -581.097941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.097941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.097941 (E_RNA) where: Base-Base interactions energy: -368.342 where: short stacking energy: -156.755 Base-Backbone interact. energy: -1.467 local terms energy: -211.288252 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -58.640 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -21.952 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: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -565.634451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.634451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634451 (E_RNA) where: Base-Base interactions energy: -351.706 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.730 local terms energy: -213.198729 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -450.786003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.786003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.786003 (E_RNA) where: Base-Base interactions energy: -240.896 where: short stacking energy: -109.408 Base-Backbone interact. energy: -0.849 local terms energy: -209.041275 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -260.374121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.374121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.374121 (E_RNA) where: Base-Base interactions energy: -104.514 where: short stacking energy: -82.490 Base-Backbone interact. energy: 2.467 local terms energy: -158.326714 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -59.978 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: 2.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -227.615958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.615958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.615958 (E_RNA) where: Base-Base interactions energy: -73.538 where: short stacking energy: -62.860 Base-Backbone interact. energy: -0.617 local terms energy: -153.460592 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: 19.512 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: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -975.659523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.659523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.659523 (E_RNA) where: Base-Base interactions energy: -668.941 where: short stacking energy: -281.712 Base-Backbone interact. energy: -0.794 local terms energy: -305.924508 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -57.923 flat angles C4'-P-C4' energy: -66.572 flat angles P-C4'-P energy: -39.510 tors. eta vs tors. theta energy: -83.780 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: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -924.613195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.613195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.613195 (E_RNA) where: Base-Base interactions energy: -631.356 where: short stacking energy: -276.916 Base-Backbone interact. energy: -0.917 local terms energy: -292.340458 where: bonds (distance) C4'-P energy: -55.938 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -42.312 tors. eta vs tors. theta energy: -75.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -864.586479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.586479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.586479 (E_RNA) where: Base-Base interactions energy: -599.675 where: short stacking energy: -227.329 Base-Backbone interact. energy: 0.216 local terms energy: -265.127756 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -53.116 tors. eta vs tors. theta energy: -64.810 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: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -814.354598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.354598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.354598 (E_RNA) where: Base-Base interactions energy: -541.914 where: short stacking energy: -224.175 Base-Backbone interact. energy: 0.199 local terms energy: -272.639961 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -60.698 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -59.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -687.854472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.854472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.854472 (E_RNA) where: Base-Base interactions energy: -448.676 where: short stacking energy: -209.447 Base-Backbone interact. energy: 1.249 local terms energy: -240.427916 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -55.199 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: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -594.530780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.530780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.530780 (E_RNA) where: Base-Base interactions energy: -347.697 where: short stacking energy: -173.042 Base-Backbone interact. energy: -0.252 local terms energy: -246.582002 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -508.086360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.086360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.086360 (E_RNA) where: Base-Base interactions energy: -270.659 where: short stacking energy: -154.697 Base-Backbone interact. energy: 1.490 local terms energy: -238.917726 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -60.857 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -508.230146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.230146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.230146 (E_RNA) where: Base-Base interactions energy: -295.601 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.893 local terms energy: -211.735758 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -263.925733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.925733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.925733 (E_RNA) where: Base-Base interactions energy: -101.672 where: short stacking energy: -59.781 Base-Backbone interact. energy: 2.747 local terms energy: -165.001430 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: 3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -242.353027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.353027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.353027 (E_RNA) where: Base-Base interactions energy: -104.732 where: short stacking energy: -78.660 Base-Backbone interact. energy: 1.196 local terms energy: -138.816503 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: 4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -972.980561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.980561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.980561 (E_RNA) where: Base-Base interactions energy: -656.433 where: short stacking energy: -289.747 Base-Backbone interact. energy: -1.156 local terms energy: -315.390791 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -64.210 flat angles C4'-P-C4' energy: -68.969 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -81.933 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: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -922.031854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.031854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.031854 (E_RNA) where: Base-Base interactions energy: -622.417 where: short stacking energy: -279.924 Base-Backbone interact. energy: -0.695 local terms energy: -298.920177 where: bonds (distance) C4'-P energy: -59.834 bonds (distance) P-C4' energy: -58.591 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -88.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -905.485670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.485670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.485670 (E_RNA) where: Base-Base interactions energy: -619.024 where: short stacking energy: -246.242 Base-Backbone interact. energy: -1.924 local terms energy: -284.537573 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -62.613 flat angles C4'-P-C4' energy: -65.230 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -72.807 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: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -796.265563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.265563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.265563 (E_RNA) where: Base-Base interactions energy: -528.556 where: short stacking energy: -235.844 Base-Backbone interact. energy: 0.662 local terms energy: -268.372127 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -69.467 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: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -693.316925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.316925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.316925 (E_RNA) where: Base-Base interactions energy: -431.760 where: short stacking energy: -201.340 Base-Backbone interact. energy: 0.960 local terms energy: -262.516579 where: bonds (distance) C4'-P energy: -54.847 bonds (distance) P-C4' energy: -62.146 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -54.109 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: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -627.277178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.277178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.277178 (E_RNA) where: Base-Base interactions energy: -401.658 where: short stacking energy: -176.975 Base-Backbone interact. energy: -1.325 local terms energy: -224.294275 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -42.076 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: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -513.466629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.466629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.466629 (E_RNA) where: Base-Base interactions energy: -285.310 where: short stacking energy: -179.036 Base-Backbone interact. energy: -1.555 local terms energy: -226.601499 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -492.717412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.717412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.717412 (E_RNA) where: Base-Base interactions energy: -308.737 where: short stacking energy: -148.470 Base-Backbone interact. energy: -0.342 local terms energy: -183.638443 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -262.801827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.801827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.801827 (E_RNA) where: Base-Base interactions energy: -102.333 where: short stacking energy: -89.958 Base-Backbone interact. energy: -1.221 local terms energy: -159.247295 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -240.231778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.231778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.231778 (E_RNA) where: Base-Base interactions energy: -84.591 where: short stacking energy: -58.073 Base-Backbone interact. energy: -0.722 local terms energy: -154.918654 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: 8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -964.363062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.363062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.363062 (E_RNA) where: Base-Base interactions energy: -654.597 where: short stacking energy: -275.644 Base-Backbone interact. energy: -0.791 local terms energy: -308.975927 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -64.665 flat angles C4'-P-C4' energy: -69.073 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -77.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -930.963400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.963400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.963400 (E_RNA) where: Base-Base interactions energy: -624.993 where: short stacking energy: -276.479 Base-Backbone interact. energy: -1.546 local terms energy: -304.424139 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -53.300 flat angles C4'-P-C4' energy: -66.101 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -88.007 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: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -897.862954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.862954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.862954 (E_RNA) where: Base-Base interactions energy: -623.030 where: short stacking energy: -258.586 Base-Backbone interact. energy: 0.636 local terms energy: -275.469369 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -55.015 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -789.158311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.158311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.158311 (E_RNA) where: Base-Base interactions energy: -520.163 where: short stacking energy: -223.231 Base-Backbone interact. energy: -0.105 local terms energy: -268.890522 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -71.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -682.791349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.791349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.791349 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -198.319 Base-Backbone interact. energy: 0.031 local terms energy: -249.544276 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -54.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -581.158086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.158086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.158086 (E_RNA) where: Base-Base interactions energy: -370.743 where: short stacking energy: -185.594 Base-Backbone interact. energy: -1.121 local terms energy: -209.294047 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -39.771 tors. eta vs tors. theta energy: -41.668 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: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -494.334322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.334322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.334322 (E_RNA) where: Base-Base interactions energy: -289.801 where: short stacking energy: -165.946 Base-Backbone interact. energy: 3.526 local terms energy: -208.059584 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -43.960 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: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -422.776203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.776203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.776203 (E_RNA) where: Base-Base interactions energy: -257.222 where: short stacking energy: -121.611 Base-Backbone interact. energy: -0.594 local terms energy: -164.959791 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -257.224275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.224275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.224275 (E_RNA) where: Base-Base interactions energy: -85.849 where: short stacking energy: -47.511 Base-Backbone interact. energy: -1.127 local terms energy: -170.248223 where: bonds (distance) C4'-P energy: -57.795 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: 7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -251.746974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.746974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.746974 (E_RNA) where: Base-Base interactions energy: -82.323 where: short stacking energy: -70.606 Base-Backbone interact. energy: 3.201 local terms energy: -172.624441 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -1.962 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: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -942.512734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.512734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.512734 (E_RNA) where: Base-Base interactions energy: -643.528 where: short stacking energy: -277.148 Base-Backbone interact. energy: 0.254 local terms energy: -299.239234 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -89.933 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: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -923.401337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.401337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.401337 (E_RNA) where: Base-Base interactions energy: -609.289 where: short stacking energy: -280.224 Base-Backbone interact. energy: -0.347 local terms energy: -313.764908 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -71.344 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -85.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -876.566770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.566770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.566770 (E_RNA) where: Base-Base interactions energy: -596.743 where: short stacking energy: -254.104 Base-Backbone interact. energy: 1.807 local terms energy: -281.630406 where: bonds (distance) C4'-P energy: -59.785 bonds (distance) P-C4' energy: -53.356 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -71.301 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: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -798.872065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.872065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.872065 (E_RNA) where: Base-Base interactions energy: -543.289 where: short stacking energy: -221.893 Base-Backbone interact. energy: 0.537 local terms energy: -256.120564 where: bonds (distance) C4'-P energy: -57.991 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -28.489 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -691.836902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.836902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.836902 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -199.518 Base-Backbone interact. energy: 0.239 local terms energy: -256.842729 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -56.605 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: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -560.940850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.940850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.940850 (E_RNA) where: Base-Base interactions energy: -318.695 where: short stacking energy: -174.657 Base-Backbone interact. energy: -0.036 local terms energy: -242.210131 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -61.542 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -558.648519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.648519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.648519 (E_RNA) where: Base-Base interactions energy: -342.362 where: short stacking energy: -153.625 Base-Backbone interact. energy: 1.740 local terms energy: -218.026616 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -36.598 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: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -414.750479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.750479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.750479 (E_RNA) where: Base-Base interactions energy: -233.381 where: short stacking energy: -116.073 Base-Backbone interact. energy: -1.161 local terms energy: -180.208818 where: bonds (distance) C4'-P energy: -48.576 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -8.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -266.308240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.308240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.308240 (E_RNA) where: Base-Base interactions energy: -98.546 where: short stacking energy: -91.679 Base-Backbone interact. energy: -1.521 local terms energy: -166.241342 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: 3.785 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: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -237.404772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.404772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.404772 (E_RNA) where: Base-Base interactions energy: -102.188 where: short stacking energy: -73.382 Base-Backbone interact. energy: -0.194 local terms energy: -135.022831 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: 18.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -958.738121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.738121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.738121 (E_RNA) where: Base-Base interactions energy: -650.773 where: short stacking energy: -282.333 Base-Backbone interact. energy: -1.343 local terms energy: -306.622089 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -66.051 flat angles P-C4'-P energy: -45.529 tors. eta vs tors. theta energy: -82.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -909.481726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.481726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.481726 (E_RNA) where: Base-Base interactions energy: -613.248 where: short stacking energy: -272.974 Base-Backbone interact. energy: -0.980 local terms energy: -295.253662 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -59.997 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -83.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -882.228443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.228443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.228443 (E_RNA) where: Base-Base interactions energy: -601.995 where: short stacking energy: -236.066 Base-Backbone interact. energy: -0.769 local terms energy: -279.465285 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -62.119 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -70.547 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: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -802.307069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.307069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.307069 (E_RNA) where: Base-Base interactions energy: -555.203 where: short stacking energy: -247.292 Base-Backbone interact. energy: -0.899 local terms energy: -246.205436 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -67.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -726.662834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.662834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.662834 (E_RNA) where: Base-Base interactions energy: -459.833 where: short stacking energy: -220.730 Base-Backbone interact. energy: -1.574 local terms energy: -265.255794 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -60.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -617.300399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.300399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.300399 (E_RNA) where: Base-Base interactions energy: -380.198 where: short stacking energy: -197.887 Base-Backbone interact. energy: 1.323 local terms energy: -238.426126 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -60.004 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: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -552.796293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.796293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.796293 (E_RNA) where: Base-Base interactions energy: -320.388 where: short stacking energy: -152.295 Base-Backbone interact. energy: -1.045 local terms energy: -231.363221 where: bonds (distance) C4'-P energy: -59.007 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -58.344 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -397.836578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.836578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.836578 (E_RNA) where: Base-Base interactions energy: -207.320 where: short stacking energy: -132.518 Base-Backbone interact. energy: -1.833 local terms energy: -188.683385 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -251.338622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.338622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.338622 (E_RNA) where: Base-Base interactions energy: -79.455 where: short stacking energy: -71.021 Base-Backbone interact. energy: -0.129 local terms energy: -171.753968 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -243.450034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.450034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.450034 (E_RNA) where: Base-Base interactions energy: -80.453 where: short stacking energy: -61.955 Base-Backbone interact. energy: -1.096 local terms energy: -161.901035 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: 3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -947.160512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.160512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.160512 (E_RNA) where: Base-Base interactions energy: -663.672 where: short stacking energy: -277.340 Base-Backbone interact. energy: -0.810 local terms energy: -282.678885 where: bonds (distance) C4'-P energy: -60.144 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -46.334 tors. eta vs tors. theta energy: -75.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -919.206623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.206623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.206623 (E_RNA) where: Base-Base interactions energy: -627.613 where: short stacking energy: -271.938 Base-Backbone interact. energy: -0.966 local terms energy: -290.627151 where: bonds (distance) C4'-P energy: -52.615 bonds (distance) P-C4' energy: -57.738 flat angles C4'-P-C4' energy: -65.786 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -74.369 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: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -883.058530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.058530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.058530 (E_RNA) where: Base-Base interactions energy: -599.793 where: short stacking energy: -241.753 Base-Backbone interact. energy: 2.036 local terms energy: -285.301984 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -71.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -808.465419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.465419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.465419 (E_RNA) where: Base-Base interactions energy: -531.546 where: short stacking energy: -212.027 Base-Backbone interact. energy: -0.116 local terms energy: -276.803649 where: bonds (distance) C4'-P energy: -56.034 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -61.277 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -60.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -720.940548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.940548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.940548 (E_RNA) where: Base-Base interactions energy: -481.608 where: short stacking energy: -209.265 Base-Backbone interact. energy: -0.285 local terms energy: -239.047389 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -59.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -581.549400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.549400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.549400 (E_RNA) where: Base-Base interactions energy: -350.128 where: short stacking energy: -142.023 Base-Backbone interact. energy: -0.853 local terms energy: -230.568996 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -572.762308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.762308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.762308 (E_RNA) where: Base-Base interactions energy: -353.443 where: short stacking energy: -188.818 Base-Backbone interact. energy: 0.159 local terms energy: -219.477998 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -38.449 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: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -395.988742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.988742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.988742 (E_RNA) where: Base-Base interactions energy: -196.403 where: short stacking energy: -115.320 Base-Backbone interact. energy: -0.407 local terms energy: -199.179232 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -271.036261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.036261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.036261 (E_RNA) where: Base-Base interactions energy: -109.349 where: short stacking energy: -97.152 Base-Backbone interact. energy: 2.052 local terms energy: -163.739229 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -2.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -243.429879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.429879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.429879 (E_RNA) where: Base-Base interactions energy: -73.243 where: short stacking energy: -51.575 Base-Backbone interact. energy: -0.399 local terms energy: -169.787643 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: 5.172 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: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -959.209723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.209723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.209723 (E_RNA) where: Base-Base interactions energy: -665.125 where: short stacking energy: -293.828 Base-Backbone interact. energy: -0.888 local terms energy: -293.197063 where: bonds (distance) C4'-P energy: -61.634 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -72.743 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: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -926.427021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.427021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.427021 (E_RNA) where: Base-Base interactions energy: -624.090 where: short stacking energy: -267.445 Base-Backbone interact. energy: 2.207 local terms energy: -304.544014 where: bonds (distance) C4'-P energy: -60.764 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -68.052 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -83.899 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: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -892.248092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.248092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.248092 (E_RNA) where: Base-Base interactions energy: -615.983 where: short stacking energy: -256.761 Base-Backbone interact. energy: 0.035 local terms energy: -276.300147 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -69.814 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: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -813.873169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.873169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.873169 (E_RNA) where: Base-Base interactions energy: -552.714 where: short stacking energy: -244.033 Base-Backbone interact. energy: -0.249 local terms energy: -260.909915 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -74.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -734.930437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.930437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.930437 (E_RNA) where: Base-Base interactions energy: -476.163 where: short stacking energy: -210.639 Base-Backbone interact. energy: 0.269 local terms energy: -259.036679 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -63.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -576.237233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.237233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237233 (E_RNA) where: Base-Base interactions energy: -357.081 where: short stacking energy: -174.694 Base-Backbone interact. energy: -0.229 local terms energy: -218.927941 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -533.536251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.536251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.536251 (E_RNA) where: Base-Base interactions energy: -321.789 where: short stacking energy: -139.567 Base-Backbone interact. energy: -2.480 local terms energy: -209.267139 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -23.707 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: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -398.657323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.657323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.657323 (E_RNA) where: Base-Base interactions energy: -202.776 where: short stacking energy: -145.444 Base-Backbone interact. energy: 1.703 local terms energy: -197.584209 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -25.315 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: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -242.994707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.994707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.994707 (E_RNA) where: Base-Base interactions energy: -74.705 where: short stacking energy: -69.481 Base-Backbone interact. energy: 3.121 local terms energy: -171.410904 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: 11.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -257.784688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.784688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.784688 (E_RNA) where: Base-Base interactions energy: -100.184 where: short stacking energy: -78.994 Base-Backbone interact. energy: 2.575 local terms energy: -160.175296 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: 3.923 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: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -941.312493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.312493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.312493 (E_RNA) where: Base-Base interactions energy: -633.793 where: short stacking energy: -283.347 Base-Backbone interact. energy: -0.438 local terms energy: -307.082061 where: bonds (distance) C4'-P energy: -59.990 bonds (distance) P-C4' energy: -59.052 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -80.949 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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -931.794985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.794985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.794985 (E_RNA) where: Base-Base interactions energy: -630.748 where: short stacking energy: -289.697 Base-Backbone interact. energy: -0.832 local terms energy: -300.215574 where: bonds (distance) C4'-P energy: -55.306 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -65.583 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -88.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -870.867525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.867525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.867525 (E_RNA) where: Base-Base interactions energy: -593.040 where: short stacking energy: -248.729 Base-Backbone interact. energy: -0.999 local terms energy: -276.828722 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -64.351 flat angles C4'-P-C4' energy: -63.666 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -69.093 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: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -801.638015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.638015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.638015 (E_RNA) where: Base-Base interactions energy: -536.847 where: short stacking energy: -230.390 Base-Backbone interact. energy: -1.393 local terms energy: -263.397744 where: bonds (distance) C4'-P energy: -59.070 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -42.175 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -730.104434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.104434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.104434 (E_RNA) where: Base-Base interactions energy: -461.883 where: short stacking energy: -202.306 Base-Backbone interact. energy: 1.192 local terms energy: -269.413633 where: bonds (distance) C4'-P energy: -58.438 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -61.485 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -53.519 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -545.844918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.844918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.844918 (E_RNA) where: Base-Base interactions energy: -320.277 where: short stacking energy: -167.762 Base-Backbone interact. energy: -1.219 local terms energy: -224.348926 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -56.697 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -531.034963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.034963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.034963 (E_RNA) where: Base-Base interactions energy: -328.762 where: short stacking energy: -147.968 Base-Backbone interact. energy: -1.703 local terms energy: -200.569909 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -23.236 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: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -365.364500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.364500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.364500 (E_RNA) where: Base-Base interactions energy: -195.582 where: short stacking energy: -90.497 Base-Backbone interact. energy: -1.511 local terms energy: -168.271164 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: 2.159 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: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -275.393225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.393225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.393225 (E_RNA) where: Base-Base interactions energy: -111.439 where: short stacking energy: -77.488 Base-Backbone interact. energy: 0.023 local terms energy: -163.977052 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: 2.679 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -240.506403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.506403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.506403 (E_RNA) where: Base-Base interactions energy: -98.528 where: short stacking energy: -77.890 Base-Backbone interact. energy: -0.778 local terms energy: -141.199996 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -51.738 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -19.054 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: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -955.616757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.616757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.616757 (E_RNA) where: Base-Base interactions energy: -643.810 where: short stacking energy: -282.569 Base-Backbone interact. energy: -1.246 local terms energy: -310.561030 where: bonds (distance) C4'-P energy: -60.235 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -68.019 flat angles P-C4'-P energy: -48.662 tors. eta vs tors. theta energy: -86.376 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: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -952.953239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.953239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.953239 (E_RNA) where: Base-Base interactions energy: -653.247 where: short stacking energy: -273.797 Base-Backbone interact. energy: 0.239 local terms energy: -299.945547 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -55.291 flat angles C4'-P-C4' energy: -65.135 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -83.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -888.273387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.273387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.273387 (E_RNA) where: Base-Base interactions energy: -613.090 where: short stacking energy: -255.740 Base-Backbone interact. energy: 2.428 local terms energy: -277.610693 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -64.921 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -68.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -808.091504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.091504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.091504 (E_RNA) where: Base-Base interactions energy: -551.342 where: short stacking energy: -238.587 Base-Backbone interact. energy: -1.423 local terms energy: -255.326389 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -63.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -727.958040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.958040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.958040 (E_RNA) where: Base-Base interactions energy: -472.774 where: short stacking energy: -208.352 Base-Backbone interact. energy: -0.361 local terms energy: -254.823565 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -58.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -515.420665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.420665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.420665 (E_RNA) where: Base-Base interactions energy: -292.591 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.858 local terms energy: -221.972211 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -24.106 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: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -531.711805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.711805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.711805 (E_RNA) where: Base-Base interactions energy: -299.267 where: short stacking energy: -133.109 Base-Backbone interact. energy: -0.073 local terms energy: -232.371075 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -19.390 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: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -434.472866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.472866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.472866 (E_RNA) where: Base-Base interactions energy: -246.867 where: short stacking energy: -152.067 Base-Backbone interact. energy: 0.258 local terms energy: -187.864636 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -25.459 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -248.565084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.565084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.565084 (E_RNA) where: Base-Base interactions energy: -75.498 where: short stacking energy: -64.225 Base-Backbone interact. energy: 0.186 local terms energy: -173.253353 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: 0.498 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: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -247.125595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.125595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.125595 (E_RNA) where: Base-Base interactions energy: -108.149 where: short stacking energy: -71.976 Base-Backbone interact. energy: 1.004 local terms energy: -139.980445 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: 2.764 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: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -950.489363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.489363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.489363 (E_RNA) where: Base-Base interactions energy: -642.372 where: short stacking energy: -287.286 Base-Backbone interact. energy: 0.027 local terms energy: -308.144583 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -50.939 tors. eta vs tors. theta energy: -85.978 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: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -936.030272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.030272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.030272 (E_RNA) where: Base-Base interactions energy: -628.084 where: short stacking energy: -276.739 Base-Backbone interact. energy: 0.276 local terms energy: -308.222463 where: bonds (distance) C4'-P energy: -67.218 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -62.101 flat angles P-C4'-P energy: -48.051 tors. eta vs tors. theta energy: -74.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -873.462240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.462240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.462240 (E_RNA) where: Base-Base interactions energy: -592.460 where: short stacking energy: -237.027 Base-Backbone interact. energy: -1.779 local terms energy: -279.222833 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -65.955 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -61.873 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: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -782.881983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.881983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.881983 (E_RNA) where: Base-Base interactions energy: -528.753 where: short stacking energy: -229.435 Base-Backbone interact. energy: -1.295 local terms energy: -252.833823 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -36.888 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: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -756.912165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.912165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.912165 (E_RNA) where: Base-Base interactions energy: -490.774 where: short stacking energy: -233.726 Base-Backbone interact. energy: -0.750 local terms energy: -265.388118 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -67.406 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: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -543.522695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.522695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.522695 (E_RNA) where: Base-Base interactions energy: -335.567 where: short stacking energy: -148.026 Base-Backbone interact. energy: -1.472 local terms energy: -206.483785 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -527.928209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.928209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.928209 (E_RNA) where: Base-Base interactions energy: -297.816 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.354 local terms energy: -229.758567 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -408.841056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.841056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.841056 (E_RNA) where: Base-Base interactions energy: -208.195 where: short stacking energy: -129.306 Base-Backbone interact. energy: -1.334 local terms energy: -199.312370 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -18.216 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: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -289.738880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.738880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.738880 (E_RNA) where: Base-Base interactions energy: -119.090 where: short stacking energy: -75.544 Base-Backbone interact. energy: -0.161 local terms energy: -170.488058 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: 4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -228.852837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.852837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.852837 (E_RNA) where: Base-Base interactions energy: -71.378 where: short stacking energy: -69.320 Base-Backbone interact. energy: 0.417 local terms energy: -157.891877 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -58.865 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: 2.349 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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -970.477373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.477373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.477373 (E_RNA) where: Base-Base interactions energy: -672.693 where: short stacking energy: -281.065 Base-Backbone interact. energy: -1.698 local terms energy: -296.087017 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -65.607 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -82.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -944.651714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.651714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.651714 (E_RNA) where: Base-Base interactions energy: -629.923 where: short stacking energy: -279.812 Base-Backbone interact. energy: -0.800 local terms energy: -313.928707 where: bonds (distance) C4'-P energy: -57.420 bonds (distance) P-C4' energy: -56.041 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -46.545 tors. eta vs tors. theta energy: -87.563 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: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -879.063251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.063251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.063251 (E_RNA) where: Base-Base interactions energy: -607.842 where: short stacking energy: -253.015 Base-Backbone interact. energy: -0.822 local terms energy: -270.399675 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -64.992 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -63.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -820.654065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.654065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.654065 (E_RNA) where: Base-Base interactions energy: -558.261 where: short stacking energy: -252.923 Base-Backbone interact. energy: -0.670 local terms energy: -261.722947 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -61.160 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -59.172 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: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -737.855074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.855074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.855074 (E_RNA) where: Base-Base interactions energy: -489.453 where: short stacking energy: -218.751 Base-Backbone interact. energy: 0.237 local terms energy: -248.638755 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -63.246 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -57.982 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: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -554.013716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.013716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.013716 (E_RNA) where: Base-Base interactions energy: -319.029 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.952 local terms energy: -234.031916 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -514.361362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.361362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.361362 (E_RNA) where: Base-Base interactions energy: -279.877 where: short stacking energy: -147.624 Base-Backbone interact. energy: -0.523 local terms energy: -233.960848 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -352.706877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.706877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.706877 (E_RNA) where: Base-Base interactions energy: -172.937 where: short stacking energy: -107.122 Base-Backbone interact. energy: -0.877 local terms energy: -178.892001 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -265.482309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.482309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.482309 (E_RNA) where: Base-Base interactions energy: -86.349 where: short stacking energy: -82.257 Base-Backbone interact. energy: -0.943 local terms energy: -178.190863 where: bonds (distance) C4'-P energy: -58.683 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: 4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -238.990803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.990803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.990803 (E_RNA) where: Base-Base interactions energy: -91.865 where: short stacking energy: -87.426 Base-Backbone interact. energy: 1.903 local terms energy: -149.029194 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -976.178332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.178332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.178332 (E_RNA) where: Base-Base interactions energy: -666.626 where: short stacking energy: -290.444 Base-Backbone interact. energy: -1.512 local terms energy: -308.039928 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -67.532 flat angles P-C4'-P energy: -43.488 tors. eta vs tors. theta energy: -84.299 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -918.328565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.328565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.328565 (E_RNA) where: Base-Base interactions energy: -616.994 where: short stacking energy: -265.780 Base-Backbone interact. energy: -2.390 local terms energy: -298.944114 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -63.733 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -79.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -880.787495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.787495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.787495 (E_RNA) where: Base-Base interactions energy: -602.097 where: short stacking energy: -238.795 Base-Backbone interact. energy: -2.617 local terms energy: -276.072626 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -68.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -742.665017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.665017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.665017 (E_RNA) where: Base-Base interactions energy: -487.897 where: short stacking energy: -216.495 Base-Backbone interact. energy: 3.056 local terms energy: -257.824802 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -63.372 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: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -767.322662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.322662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.322662 (E_RNA) where: Base-Base interactions energy: -511.243 where: short stacking energy: -208.536 Base-Backbone interact. energy: -1.653 local terms energy: -254.426878 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -545.793382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.793382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.793382 (E_RNA) where: Base-Base interactions energy: -331.098 where: short stacking energy: -181.105 Base-Backbone interact. energy: -1.510 local terms energy: -213.185914 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -523.188293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.188293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.188293 (E_RNA) where: Base-Base interactions energy: -306.069 where: short stacking energy: -155.093 Base-Backbone interact. energy: -1.427 local terms energy: -215.692225 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -37.347 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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -347.571859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.571859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.571859 (E_RNA) where: Base-Base interactions energy: -148.267 where: short stacking energy: -88.757 Base-Backbone interact. energy: -1.675 local terms energy: -197.629600 where: bonds (distance) C4'-P energy: -54.405 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -50.812 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -9.002 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: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -259.494199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.494199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.494199 (E_RNA) where: Base-Base interactions energy: -96.462 where: short stacking energy: -87.977 Base-Backbone interact. energy: -0.914 local terms energy: -162.118643 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: 9.206 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: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -245.396329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.396329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.396329 (E_RNA) where: Base-Base interactions energy: -91.308 where: short stacking energy: -66.570 Base-Backbone interact. energy: 0.942 local terms energy: -155.031167 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: 9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -979.624761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.624761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.624761 (E_RNA) where: Base-Base interactions energy: -661.426 where: short stacking energy: -291.147 Base-Backbone interact. energy: -2.155 local terms energy: -316.044184 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -72.702 flat angles P-C4'-P energy: -44.827 tors. eta vs tors. theta energy: -87.773 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: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -931.197589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.197589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.197589 (E_RNA) where: Base-Base interactions energy: -615.099 where: short stacking energy: -259.927 Base-Backbone interact. energy: -1.167 local terms energy: -314.931161 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -61.500 flat angles C4'-P-C4' energy: -70.004 flat angles P-C4'-P energy: -49.297 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -871.601629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.601629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.601629 (E_RNA) where: Base-Base interactions energy: -588.021 where: short stacking energy: -258.869 Base-Backbone interact. energy: 2.532 local terms energy: -286.112903 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -62.914 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -69.683 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: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -747.401105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.401105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.401105 (E_RNA) where: Base-Base interactions energy: -483.074 where: short stacking energy: -240.037 Base-Backbone interact. energy: -0.586 local terms energy: -263.741446 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -59.268 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -68.142 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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -774.271207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.271207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.271207 (E_RNA) where: Base-Base interactions energy: -522.405 where: short stacking energy: -235.248 Base-Backbone interact. energy: 2.242 local terms energy: -254.108089 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -73.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -571.200885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.200885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200885 (E_RNA) where: Base-Base interactions energy: -346.858 where: short stacking energy: -160.173 Base-Backbone interact. energy: -1.794 local terms energy: -222.548288 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -552.466980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.466980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.466980 (E_RNA) where: Base-Base interactions energy: -337.498 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.195 local terms energy: -214.773949 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -34.523 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: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -329.831834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.831834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.831834 (E_RNA) where: Base-Base interactions energy: -158.953 where: short stacking energy: -92.942 Base-Backbone interact. energy: 1.014 local terms energy: -171.892450 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -6.016 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: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -268.039276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.039276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.039276 (E_RNA) where: Base-Base interactions energy: -106.329 where: short stacking energy: -101.945 Base-Backbone interact. energy: -1.051 local terms energy: -160.659649 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: 4.048 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: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -254.993734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.993734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.993734 (E_RNA) where: Base-Base interactions energy: -112.844 where: short stacking energy: -100.779 Base-Backbone interact. energy: -2.529 local terms energy: -139.620441 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -0.129 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: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -970.169285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.169285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.169285 (E_RNA) where: Base-Base interactions energy: -658.250 where: short stacking energy: -311.806 Base-Backbone interact. energy: -1.116 local terms energy: -310.803684 where: bonds (distance) C4'-P energy: -62.057 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -90.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -905.934230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.934230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.934230 (E_RNA) where: Base-Base interactions energy: -603.939 where: short stacking energy: -254.105 Base-Backbone interact. energy: -2.750 local terms energy: -299.244525 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -68.191 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -73.670 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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -917.441215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.441215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.441215 (E_RNA) where: Base-Base interactions energy: -626.147 where: short stacking energy: -281.773 Base-Backbone interact. energy: -2.045 local terms energy: -289.249080 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -63.812 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -82.714 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: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -790.196705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.196705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.196705 (E_RNA) where: Base-Base interactions energy: -528.567 where: short stacking energy: -235.846 Base-Backbone interact. energy: -0.313 local terms energy: -261.316550 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -60.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -724.574839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.574839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.574839 (E_RNA) where: Base-Base interactions energy: -457.171 where: short stacking energy: -214.401 Base-Backbone interact. energy: -1.157 local terms energy: -266.246566 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -58.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -586.115504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.115504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.115504 (E_RNA) where: Base-Base interactions energy: -355.769 where: short stacking energy: -169.624 Base-Backbone interact. energy: 2.706 local terms energy: -233.052529 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -61.938 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -37.037 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -549.402838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.402838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.402838 (E_RNA) where: Base-Base interactions energy: -336.140 where: short stacking energy: -148.733 Base-Backbone interact. energy: -0.726 local terms energy: -212.536630 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -304.550479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.550479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.550479 (E_RNA) where: Base-Base interactions energy: -122.553 where: short stacking energy: -98.041 Base-Backbone interact. energy: 0.179 local terms energy: -182.176280 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -319.678169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.678169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.678169 (E_RNA) where: Base-Base interactions energy: -145.515 where: short stacking energy: -90.437 Base-Backbone interact. energy: -1.926 local terms energy: -172.236613 where: bonds (distance) C4'-P energy: -51.812 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: 6.808 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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -262.902620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.902620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.902620 (E_RNA) where: Base-Base interactions energy: -109.368 where: short stacking energy: -78.034 Base-Backbone interact. energy: -0.319 local terms energy: -153.215442 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: 2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -976.871697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.871697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.871697 (E_RNA) where: Base-Base interactions energy: -665.818 where: short stacking energy: -291.436 Base-Backbone interact. energy: -1.746 local terms energy: -309.307266 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -60.739 flat angles C4'-P-C4' energy: -67.697 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -80.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -919.693452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.693452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.693452 (E_RNA) where: Base-Base interactions energy: -624.156 where: short stacking energy: -259.653 Base-Backbone interact. energy: 0.376 local terms energy: -295.912988 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -59.346 flat angles C4'-P-C4' energy: -64.535 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -72.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -890.792416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.792416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.792416 (E_RNA) where: Base-Base interactions energy: -604.363 where: short stacking energy: -257.441 Base-Backbone interact. energy: 2.161 local terms energy: -288.590459 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -62.167 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -71.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -775.433242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.433242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.433242 (E_RNA) where: Base-Base interactions energy: -513.336 where: short stacking energy: -217.128 Base-Backbone interact. energy: 1.304 local terms energy: -263.401048 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -61.800 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: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -672.881249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.881249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.881249 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -197.818 Base-Backbone interact. energy: -1.398 local terms energy: -242.465946 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -59.325 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -49.890 tors. eta vs tors. theta energy: -36.140 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: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -579.880229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.880229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.880229 (E_RNA) where: Base-Base interactions energy: -351.305 where: short stacking energy: -173.112 Base-Backbone interact. energy: -1.277 local terms energy: -227.298270 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -552.842017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.842017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.842017 (E_RNA) where: Base-Base interactions energy: -352.761 where: short stacking energy: -153.512 Base-Backbone interact. energy: 7.447 local terms energy: -207.527671 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -25.465 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: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -312.967512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.967512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.967512 (E_RNA) where: Base-Base interactions energy: -140.725 where: short stacking energy: -78.035 Base-Backbone interact. energy: -0.999 local terms energy: -171.243669 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: 5.363 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: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -329.517273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.517273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.517273 (E_RNA) where: Base-Base interactions energy: -157.572 where: short stacking energy: -94.579 Base-Backbone interact. energy: 0.457 local terms energy: -172.401741 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -238.905480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.905480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.905480 (E_RNA) where: Base-Base interactions energy: -78.530 where: short stacking energy: -64.187 Base-Backbone interact. energy: -2.279 local terms energy: -158.096162 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -60.479 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: 11.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -964.578668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.578668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.578668 (E_RNA) where: Base-Base interactions energy: -646.600 where: short stacking energy: -289.985 Base-Backbone interact. energy: -0.319 local terms energy: -317.660350 where: bonds (distance) C4'-P energy: -58.027 bonds (distance) P-C4' energy: -63.864 flat angles C4'-P-C4' energy: -63.904 flat angles P-C4'-P energy: -48.192 tors. eta vs tors. theta energy: -83.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -906.434886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.434886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.434886 (E_RNA) where: Base-Base interactions energy: -611.136 where: short stacking energy: -247.986 Base-Backbone interact. energy: -1.585 local terms energy: -293.714307 where: bonds (distance) C4'-P energy: -57.866 bonds (distance) P-C4' energy: -62.459 flat angles C4'-P-C4' energy: -63.222 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -73.333 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: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -880.806147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.806147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.806147 (E_RNA) where: Base-Base interactions energy: -593.388 where: short stacking energy: -250.120 Base-Backbone interact. energy: -0.965 local terms energy: -286.453430 where: bonds (distance) C4'-P energy: -56.728 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -77.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -780.039751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.039751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.039751 (E_RNA) where: Base-Base interactions energy: -512.426 where: short stacking energy: -231.372 Base-Backbone interact. energy: -2.109 local terms energy: -265.504394 where: bonds (distance) C4'-P energy: -58.172 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -61.633 flat angles P-C4'-P energy: -35.149 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: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -722.100867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.100867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.100867 (E_RNA) where: Base-Base interactions energy: -457.552 where: short stacking energy: -202.943 Base-Backbone interact. energy: -0.438 local terms energy: -264.110443 where: bonds (distance) C4'-P energy: -57.603 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -54.929 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: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -594.255900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.255900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.255900 (E_RNA) where: Base-Base interactions energy: -362.998 where: short stacking energy: -167.854 Base-Backbone interact. energy: 0.850 local terms energy: -232.108092 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -52.539 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -574.714879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.714879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.714879 (E_RNA) where: Base-Base interactions energy: -356.975 where: short stacking energy: -175.446 Base-Backbone interact. energy: -0.409 local terms energy: -217.330811 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -368.632270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.632270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.632270 (E_RNA) where: Base-Base interactions energy: -192.869 where: short stacking energy: -126.111 Base-Backbone interact. energy: -1.088 local terms energy: -174.675272 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -246.281047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.281047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.281047 (E_RNA) where: Base-Base interactions energy: -83.108 where: short stacking energy: -71.935 Base-Backbone interact. energy: 0.532 local terms energy: -163.704389 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: 3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -237.190311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.190311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.190311 (E_RNA) where: Base-Base interactions energy: -80.559 where: short stacking energy: -61.955 Base-Backbone interact. energy: 4.424 local terms energy: -161.055160 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: 5.494 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: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -983.884994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.884994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.884994 (E_RNA) where: Base-Base interactions energy: -667.122 where: short stacking energy: -303.362 Base-Backbone interact. energy: 0.175 local terms energy: -316.937355 where: bonds (distance) C4'-P energy: -58.223 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -70.149 flat angles P-C4'-P energy: -48.555 tors. eta vs tors. theta energy: -80.384 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: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -916.101778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.101778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.101778 (E_RNA) where: Base-Base interactions energy: -628.803 where: short stacking energy: -271.387 Base-Backbone interact. energy: 0.606 local terms energy: -287.905472 where: bonds (distance) C4'-P energy: -59.051 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -76.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -902.493254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.493254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.493254 (E_RNA) where: Base-Base interactions energy: -613.130 where: short stacking energy: -269.059 Base-Backbone interact. energy: 0.097 local terms energy: -289.460284 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -78.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -801.437611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.437611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.437611 (E_RNA) where: Base-Base interactions energy: -554.178 where: short stacking energy: -228.158 Base-Backbone interact. energy: -0.689 local terms energy: -246.570477 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -57.715 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -53.078 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: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -723.033437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.033437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.033437 (E_RNA) where: Base-Base interactions energy: -477.410 where: short stacking energy: -234.773 Base-Backbone interact. energy: -1.020 local terms energy: -244.603568 where: bonds (distance) C4'-P energy: -61.977 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -57.315 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: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -653.122411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.122411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.122411 (E_RNA) where: Base-Base interactions energy: -410.358 where: short stacking energy: -185.296 Base-Backbone interact. energy: 2.182 local terms energy: -244.946549 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -43.133 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -578.294911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.294911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.294911 (E_RNA) where: Base-Base interactions energy: -350.133 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.585 local terms energy: -227.577495 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -37.064 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: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -359.077840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.077840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.077840 (E_RNA) where: Base-Base interactions energy: -162.482 where: short stacking energy: -105.271 Base-Backbone interact. energy: -0.508 local terms energy: -196.087243 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -59.176 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -12.011 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: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -248.454893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.454893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.454893 (E_RNA) where: Base-Base interactions energy: -77.905 where: short stacking energy: -76.688 Base-Backbone interact. energy: 0.185 local terms energy: -170.734577 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -234.740121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.740121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.740121 (E_RNA) where: Base-Base interactions energy: -79.494 where: short stacking energy: -63.702 Base-Backbone interact. energy: -0.023 local terms energy: -155.223814 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: 5.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -987.268043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.268043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.268043 (E_RNA) where: Base-Base interactions energy: -654.435 where: short stacking energy: -284.856 Base-Backbone interact. energy: -1.118 local terms energy: -331.715310 where: bonds (distance) C4'-P energy: -62.217 bonds (distance) P-C4' energy: -62.450 flat angles C4'-P-C4' energy: -73.836 flat angles P-C4'-P energy: -50.667 tors. eta vs tors. theta energy: -82.546 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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -935.106258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.106258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.106258 (E_RNA) where: Base-Base interactions energy: -632.126 where: short stacking energy: -274.826 Base-Backbone interact. energy: -1.095 local terms energy: -301.884918 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -62.184 flat angles C4'-P-C4' energy: -65.830 flat angles P-C4'-P energy: -50.718 tors. eta vs tors. theta energy: -78.763 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: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -908.886595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.886595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.886595 (E_RNA) where: Base-Base interactions energy: -637.447 where: short stacking energy: -275.160 Base-Backbone interact. energy: -0.263 local terms energy: -271.176332 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -61.443 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -72.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -821.487928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.487928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.487928 (E_RNA) where: Base-Base interactions energy: -552.810 where: short stacking energy: -231.082 Base-Backbone interact. energy: -2.881 local terms energy: -265.797529 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -66.156 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -62.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -736.962412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.962412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.962412 (E_RNA) where: Base-Base interactions energy: -485.572 where: short stacking energy: -200.091 Base-Backbone interact. energy: -0.788 local terms energy: -250.602125 where: bonds (distance) C4'-P energy: -57.013 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -53.070 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: 201 Temperature: 1.150000 Total energy: -673.501196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.501196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.501196 (E_RNA) where: Base-Base interactions energy: -433.456 where: short stacking energy: -194.159 Base-Backbone interact. energy: -0.388 local terms energy: -239.656742 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -586.961318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.961318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961318 (E_RNA) where: Base-Base interactions energy: -350.323 where: short stacking energy: -153.758 Base-Backbone interact. energy: -1.373 local terms energy: -235.265831 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -355.484136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.484136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.484136 (E_RNA) where: Base-Base interactions energy: -155.024 where: short stacking energy: -87.637 Base-Backbone interact. energy: 2.271 local terms energy: -202.731259 where: bonds (distance) C4'-P energy: -53.413 bonds (distance) P-C4' energy: -59.303 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -10.392 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: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -245.054954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.054954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.054954 (E_RNA) where: Base-Base interactions energy: -75.548 where: short stacking energy: -64.033 Base-Backbone interact. energy: 1.072 local terms energy: -170.579497 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: 6.086 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -237.470179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.470179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.470179 (E_RNA) where: Base-Base interactions energy: -80.190 where: short stacking energy: -45.985 Base-Backbone interact. energy: 0.874 local terms energy: -158.154192 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: 5.041 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: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -975.240985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.240985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.240985 (E_RNA) where: Base-Base interactions energy: -674.785 where: short stacking energy: -290.206 Base-Backbone interact. energy: -1.951 local terms energy: -298.505913 where: bonds (distance) C4'-P energy: -59.988 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -69.051 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -87.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -929.800316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.800316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.800316 (E_RNA) where: Base-Base interactions energy: -627.293 where: short stacking energy: -274.693 Base-Backbone interact. energy: -1.425 local terms energy: -301.082081 where: bonds (distance) C4'-P energy: -59.042 bonds (distance) P-C4' energy: -59.946 flat angles C4'-P-C4' energy: -67.079 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -80.398 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: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -898.508039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.508039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.508039 (E_RNA) where: Base-Base interactions energy: -601.618 where: short stacking energy: -246.688 Base-Backbone interact. energy: 0.508 local terms energy: -297.398511 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -65.831 flat angles P-C4'-P energy: -50.282 tors. eta vs tors. theta energy: -71.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -826.809958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.809958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.809958 (E_RNA) where: Base-Base interactions energy: -549.311 where: short stacking energy: -216.139 Base-Backbone interact. energy: -2.290 local terms energy: -275.209023 where: bonds (distance) C4'-P energy: -59.986 bonds (distance) P-C4' energy: -67.941 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -725.845953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.845953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.845953 (E_RNA) where: Base-Base interactions energy: -474.596 where: short stacking energy: -205.779 Base-Backbone interact. energy: -1.263 local terms energy: -249.986897 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -61.511 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -55.223 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: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -659.872506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.872506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.872506 (E_RNA) where: Base-Base interactions energy: -411.621 where: short stacking energy: -194.077 Base-Backbone interact. energy: 0.161 local terms energy: -248.412751 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -57.782 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -555.319053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.319053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.319053 (E_RNA) where: Base-Base interactions energy: -337.485 where: short stacking energy: -178.973 Base-Backbone interact. energy: 3.954 local terms energy: -221.787946 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -383.134639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.134639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.134639 (E_RNA) where: Base-Base interactions energy: -188.019 where: short stacking energy: -113.895 Base-Backbone interact. energy: 0.962 local terms energy: -196.077090 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -12.462 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: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -271.488028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.488028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.488028 (E_RNA) where: Base-Base interactions energy: -96.520 where: short stacking energy: -78.909 Base-Backbone interact. energy: -1.006 local terms energy: -173.961654 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -53.049 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -7.548 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: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -223.055959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.055959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.055959 (E_RNA) where: Base-Base interactions energy: -81.457 where: short stacking energy: -63.301 Base-Backbone interact. energy: -1.333 local terms energy: -140.265659 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: 7.915 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: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -979.358869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.358869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.358869 (E_RNA) where: Base-Base interactions energy: -682.251 where: short stacking energy: -300.580 Base-Backbone interact. energy: -1.797 local terms energy: -295.310934 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -59.927 flat angles C4'-P-C4' energy: -64.712 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -86.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -936.872804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.872804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.872804 (E_RNA) where: Base-Base interactions energy: -636.695 where: short stacking energy: -287.490 Base-Backbone interact. energy: -1.608 local terms energy: -298.570130 where: bonds (distance) C4'-P energy: -59.244 bonds (distance) P-C4' energy: -56.256 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -49.493 tors. eta vs tors. theta energy: -79.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -884.297475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.297475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.297475 (E_RNA) where: Base-Base interactions energy: -608.831 where: short stacking energy: -247.418 Base-Backbone interact. energy: 4.080 local terms energy: -279.546433 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -71.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -825.391270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.391270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.391270 (E_RNA) where: Base-Base interactions energy: -556.374 where: short stacking energy: -241.062 Base-Backbone interact. energy: -2.118 local terms energy: -266.899309 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -65.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -748.715611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.715611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.715611 (E_RNA) where: Base-Base interactions energy: -483.124 where: short stacking energy: -214.292 Base-Backbone interact. energy: -0.276 local terms energy: -265.315811 where: bonds (distance) C4'-P energy: -58.289 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -57.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -672.243909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.243909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.243909 (E_RNA) where: Base-Base interactions energy: -428.442 where: short stacking energy: -186.437 Base-Backbone interact. energy: -2.322 local terms energy: -241.479811 where: bonds (distance) C4'-P energy: -55.055 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -46.595 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: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -490.422383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.422383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.422383 (E_RNA) where: Base-Base interactions energy: -270.015 where: short stacking energy: -136.260 Base-Backbone interact. energy: -1.291 local terms energy: -219.116531 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -399.009324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.009324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.009324 (E_RNA) where: Base-Base interactions energy: -210.388 where: short stacking energy: -132.539 Base-Backbone interact. energy: -1.169 local terms energy: -187.452106 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -23.341 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: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -247.571549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.571549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.571549 (E_RNA) where: Base-Base interactions energy: -84.722 where: short stacking energy: -72.188 Base-Backbone interact. energy: 0.761 local terms energy: -163.610825 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -239.484141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.484141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.484141 (E_RNA) where: Base-Base interactions energy: -74.550 where: short stacking energy: -70.682 Base-Backbone interact. energy: 2.887 local terms energy: -167.821049 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: 6.261 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: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -981.341246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.341246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.341246 (E_RNA) where: Base-Base interactions energy: -678.913 where: short stacking energy: -298.783 Base-Backbone interact. energy: -0.876 local terms energy: -301.552473 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -61.499 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -89.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -908.407100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.407100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.407100 (E_RNA) where: Base-Base interactions energy: -602.120 where: short stacking energy: -253.119 Base-Backbone interact. energy: -0.793 local terms energy: -305.493963 where: bonds (distance) C4'-P energy: -63.996 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -47.772 tors. eta vs tors. theta energy: -79.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -903.665934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.665934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.665934 (E_RNA) where: Base-Base interactions energy: -609.824 where: short stacking energy: -271.504 Base-Backbone interact. energy: 4.868 local terms energy: -298.709955 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -57.287 flat angles C4'-P-C4' energy: -65.498 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -79.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -821.300880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.300880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.300880 (E_RNA) where: Base-Base interactions energy: -558.844 where: short stacking energy: -218.096 Base-Backbone interact. energy: -2.443 local terms energy: -260.013469 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -60.063 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -50.486 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: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -698.464159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.464159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.464159 (E_RNA) where: Base-Base interactions energy: -455.245 where: short stacking energy: -201.496 Base-Backbone interact. energy: -0.780 local terms energy: -242.438899 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -58.761 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -43.193 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: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -643.778636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.778636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.778636 (E_RNA) where: Base-Base interactions energy: -410.954 where: short stacking energy: -166.108 Base-Backbone interact. energy: 0.592 local terms energy: -233.417208 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -56.871 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -486.350020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.350020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.350020 (E_RNA) where: Base-Base interactions energy: -279.878 where: short stacking energy: -156.535 Base-Backbone interact. energy: 2.709 local terms energy: -209.181675 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -31.492 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: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -376.656499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.656499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.656499 (E_RNA) where: Base-Base interactions energy: -197.876 where: short stacking energy: -119.344 Base-Backbone interact. energy: -0.038 local terms energy: -178.743200 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -259.908001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.908001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.908001 (E_RNA) where: Base-Base interactions energy: -84.228 where: short stacking energy: -74.964 Base-Backbone interact. energy: -1.311 local terms energy: -174.368825 where: bonds (distance) C4'-P energy: -58.612 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -1.916 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: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -245.730883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.730883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.730883 (E_RNA) where: Base-Base interactions energy: -80.053 where: short stacking energy: -76.650 Base-Backbone interact. energy: -1.068 local terms energy: -164.609666 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -981.314959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.314959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.314959 (E_RNA) where: Base-Base interactions energy: -668.299 where: short stacking energy: -293.354 Base-Backbone interact. energy: -0.514 local terms energy: -312.502249 where: bonds (distance) C4'-P energy: -57.488 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -45.769 tors. eta vs tors. theta energy: -86.795 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: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -901.475992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.475992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.475992 (E_RNA) where: Base-Base interactions energy: -599.700 where: short stacking energy: -259.238 Base-Backbone interact. energy: -0.843 local terms energy: -300.933334 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -67.828 flat angles P-C4'-P energy: -48.825 tors. eta vs tors. theta energy: -78.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -872.315877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.315877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.315877 (E_RNA) where: Base-Base interactions energy: -609.214 where: short stacking energy: -257.190 Base-Backbone interact. energy: 0.456 local terms energy: -263.558334 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -65.347 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -70.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -807.814472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.814472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.814472 (E_RNA) where: Base-Base interactions energy: -543.947 where: short stacking energy: -227.975 Base-Backbone interact. energy: -2.374 local terms energy: -261.493484 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -58.732 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: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -724.286452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.286452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.286452 (E_RNA) where: Base-Base interactions energy: -458.828 where: short stacking energy: -211.684 Base-Backbone interact. energy: -0.327 local terms energy: -265.131676 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -64.472 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -58.082 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: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -649.969424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.969424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.969424 (E_RNA) where: Base-Base interactions energy: -398.076 where: short stacking energy: -176.140 Base-Backbone interact. energy: 1.798 local terms energy: -253.691544 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -41.265 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: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -485.141182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.141182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.141182 (E_RNA) where: Base-Base interactions energy: -284.473 where: short stacking energy: -148.369 Base-Backbone interact. energy: -1.127 local terms energy: -199.541020 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -22.581 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: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -403.057412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.057412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.057412 (E_RNA) where: Base-Base interactions energy: -192.550 where: short stacking energy: -106.803 Base-Backbone interact. energy: -1.330 local terms energy: -209.177481 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -12.523 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: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -257.082751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.082751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.082751 (E_RNA) where: Base-Base interactions energy: -92.010 where: short stacking energy: -82.978 Base-Backbone interact. energy: -0.053 local terms energy: -165.019385 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: 2.211 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: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -244.530862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.530862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.530862 (E_RNA) where: Base-Base interactions energy: -70.318 where: short stacking energy: -62.802 Base-Backbone interact. energy: 0.157 local terms energy: -174.370298 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -67.010 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: 5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -949.576685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.576685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.576685 (E_RNA) where: Base-Base interactions energy: -652.901 where: short stacking energy: -298.549 Base-Backbone interact. energy: -0.646 local terms energy: -296.030192 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -60.463 flat angles C4'-P-C4' energy: -64.996 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -86.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -926.813282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.813282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.813282 (E_RNA) where: Base-Base interactions energy: -635.840 where: short stacking energy: -271.938 Base-Backbone interact. energy: 0.358 local terms energy: -291.330817 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -45.442 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: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -876.149411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.149411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.149411 (E_RNA) where: Base-Base interactions energy: -604.971 where: short stacking energy: -257.335 Base-Backbone interact. energy: 1.085 local terms energy: -272.263527 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -67.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -812.879892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.879892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.879892 (E_RNA) where: Base-Base interactions energy: -540.840 where: short stacking energy: -233.016 Base-Backbone interact. energy: -1.053 local terms energy: -270.987102 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -57.524 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -69.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -749.670131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.670131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.670131 (E_RNA) where: Base-Base interactions energy: -474.895 where: short stacking energy: -222.288 Base-Backbone interact. energy: 0.186 local terms energy: -274.960714 where: bonds (distance) C4'-P energy: -59.937 bonds (distance) P-C4' energy: -59.098 flat angles C4'-P-C4' energy: -62.161 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -55.240 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: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -635.963603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.963603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.963603 (E_RNA) where: Base-Base interactions energy: -401.218 where: short stacking energy: -175.364 Base-Backbone interact. energy: -0.674 local terms energy: -234.072485 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -40.828 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: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -484.160849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.160849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.160849 (E_RNA) where: Base-Base interactions energy: -259.354 where: short stacking energy: -142.122 Base-Backbone interact. energy: 0.253 local terms energy: -225.059251 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -395.052629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.052629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.052629 (E_RNA) where: Base-Base interactions energy: -215.196 where: short stacking energy: -127.107 Base-Backbone interact. energy: -1.133 local terms energy: -178.723546 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -20.424 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: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -267.235808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.235808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.235808 (E_RNA) where: Base-Base interactions energy: -99.603 where: short stacking energy: -65.025 Base-Backbone interact. energy: -1.932 local terms energy: -165.700909 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: 6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -250.280930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.280930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.280930 (E_RNA) where: Base-Base interactions energy: -96.405 where: short stacking energy: -74.273 Base-Backbone interact. energy: -0.848 local terms energy: -153.027970 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -5.718 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: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -954.958527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.958527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.958527 (E_RNA) where: Base-Base interactions energy: -670.581 where: short stacking energy: -280.686 Base-Backbone interact. energy: 0.860 local terms energy: -285.237499 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -63.736 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -85.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -883.342129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.342129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.342129 (E_RNA) where: Base-Base interactions energy: -580.111 where: short stacking energy: -251.064 Base-Backbone interact. energy: -1.349 local terms energy: -301.881666 where: bonds (distance) C4'-P energy: -54.761 bonds (distance) P-C4' energy: -63.280 flat angles C4'-P-C4' energy: -67.579 flat angles P-C4'-P energy: -49.607 tors. eta vs tors. theta energy: -66.655 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: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -907.102772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.102772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.102772 (E_RNA) where: Base-Base interactions energy: -616.861 where: short stacking energy: -272.619 Base-Backbone interact. energy: -0.834 local terms energy: -289.407949 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -62.223 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -83.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -815.385221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.385221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.385221 (E_RNA) where: Base-Base interactions energy: -574.495 where: short stacking energy: -226.790 Base-Backbone interact. energy: 3.625 local terms energy: -244.514782 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -59.788 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: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -738.914742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.914742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.914742 (E_RNA) where: Base-Base interactions energy: -473.929 where: short stacking energy: -198.251 Base-Backbone interact. energy: 0.049 local terms energy: -265.034042 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -61.584 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: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -632.618272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.618272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.618272 (E_RNA) where: Base-Base interactions energy: -392.158 where: short stacking energy: -194.576 Base-Backbone interact. energy: 0.565 local terms energy: -241.024848 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -49.491 tors. eta vs tors. theta energy: -53.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -501.770521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.770521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.770521 (E_RNA) where: Base-Base interactions energy: -293.483 where: short stacking energy: -147.693 Base-Backbone interact. energy: 1.336 local terms energy: -209.623191 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -384.577843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.577843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.577843 (E_RNA) where: Base-Base interactions energy: -194.903 where: short stacking energy: -125.250 Base-Backbone interact. energy: -0.493 local terms energy: -189.181842 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -10.908 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: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -325.209666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.209666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.209666 (E_RNA) where: Base-Base interactions energy: -161.142 where: short stacking energy: -111.705 Base-Backbone interact. energy: -0.930 local terms energy: -163.137357 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -20.278 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: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -236.313850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.313850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.313850 (E_RNA) where: Base-Base interactions energy: -102.396 where: short stacking energy: -86.243 Base-Backbone interact. energy: -0.073 local terms energy: -133.844581 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: 4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -964.028353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.028353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.028353 (E_RNA) where: Base-Base interactions energy: -661.096 where: short stacking energy: -281.026 Base-Backbone interact. energy: -0.543 local terms energy: -302.389660 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -43.978 tors. eta vs tors. theta energy: -88.250 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: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -883.976840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.976840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.976840 (E_RNA) where: Base-Base interactions energy: -596.053 where: short stacking energy: -250.215 Base-Backbone interact. energy: -0.187 local terms energy: -287.736914 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -46.309 tors. eta vs tors. theta energy: -71.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -915.566752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.566752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.566752 (E_RNA) where: Base-Base interactions energy: -631.986 where: short stacking energy: -273.257 Base-Backbone interact. energy: 1.774 local terms energy: -285.354525 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -45.964 tors. eta vs tors. theta energy: -82.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -795.057969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.057969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.057969 (E_RNA) where: Base-Base interactions energy: -529.620 where: short stacking energy: -221.712 Base-Backbone interact. energy: -0.914 local terms energy: -264.523592 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -71.118 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: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -752.888458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.888458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.888458 (E_RNA) where: Base-Base interactions energy: -478.977 where: short stacking energy: -215.679 Base-Backbone interact. energy: 0.005 local terms energy: -273.916831 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -673.614776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.614776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.614776 (E_RNA) where: Base-Base interactions energy: -462.469 where: short stacking energy: -208.648 Base-Backbone interact. energy: 1.973 local terms energy: -213.119103 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -45.725 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: 208 Temperature: 1.200000 Total energy: -513.955035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.955035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.955035 (E_RNA) where: Base-Base interactions energy: -302.637 where: short stacking energy: -152.661 Base-Backbone interact. energy: -2.248 local terms energy: -209.070241 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -410.278421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.278421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.278421 (E_RNA) where: Base-Base interactions energy: -220.448 where: short stacking energy: -112.420 Base-Backbone interact. energy: -0.397 local terms energy: -189.433019 where: bonds (distance) C4'-P energy: -58.734 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -11.826 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: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -270.225165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.225165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.225165 (E_RNA) where: Base-Base interactions energy: -100.200 where: short stacking energy: -82.913 Base-Backbone interact. energy: -0.537 local terms energy: -169.487536 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -277.834131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.834131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.834131 (E_RNA) where: Base-Base interactions energy: -115.327 where: short stacking energy: -80.401 Base-Backbone interact. energy: 0.658 local terms energy: -163.165504 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -55.069 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -978.899787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.899787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.899787 (E_RNA) where: Base-Base interactions energy: -656.446 where: short stacking energy: -310.576 Base-Backbone interact. energy: -0.179 local terms energy: -322.274729 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -61.602 flat angles C4'-P-C4' energy: -66.171 flat angles P-C4'-P energy: -49.383 tors. eta vs tors. theta energy: -92.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -943.659571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.659571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.659571 (E_RNA) where: Base-Base interactions energy: -649.601 where: short stacking energy: -281.932 Base-Backbone interact. energy: -0.367 local terms energy: -293.691683 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -56.036 flat angles C4'-P-C4' energy: -58.257 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -81.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -855.730740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.730740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.730740 (E_RNA) where: Base-Base interactions energy: -584.097 where: short stacking energy: -256.254 Base-Backbone interact. energy: 0.835 local terms energy: -272.468290 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -63.850 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -80.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -787.895725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.895725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.895725 (E_RNA) where: Base-Base interactions energy: -537.114 where: short stacking energy: -217.938 Base-Backbone interact. energy: 0.358 local terms energy: -251.139744 where: bonds (distance) C4'-P energy: -52.835 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -61.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -731.941683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.941683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.941683 (E_RNA) where: Base-Base interactions energy: -486.696 where: short stacking energy: -211.241 Base-Backbone interact. energy: -0.720 local terms energy: -244.526147 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -56.967 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -44.085 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: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -654.334375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.334375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.334375 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -195.115 Base-Backbone interact. energy: 2.970 local terms energy: -243.391224 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -66.355 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -474.222745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.222745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.222745 (E_RNA) where: Base-Base interactions energy: -262.670 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.367 local terms energy: -211.185212 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -404.102966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.102966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.102966 (E_RNA) where: Base-Base interactions energy: -207.441 where: short stacking energy: -111.114 Base-Backbone interact. energy: -1.176 local terms energy: -195.486062 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -294.884473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.884473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.884473 (E_RNA) where: Base-Base interactions energy: -105.196 where: short stacking energy: -99.798 Base-Backbone interact. energy: 3.107 local terms energy: -192.795422 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -16.548 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: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -242.679734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.679734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.679734 (E_RNA) where: Base-Base interactions energy: -81.253 where: short stacking energy: -50.353 Base-Backbone interact. energy: -1.251 local terms energy: -160.174931 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -59.193 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: 15.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -980.217240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.217240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.217240 (E_RNA) where: Base-Base interactions energy: -668.386 where: short stacking energy: -300.704 Base-Backbone interact. energy: 3.103 local terms energy: -314.933520 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -70.769 flat angles P-C4'-P energy: -42.030 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: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -911.448729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.448729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.448729 (E_RNA) where: Base-Base interactions energy: -606.697 where: short stacking energy: -275.343 Base-Backbone interact. energy: -0.521 local terms energy: -304.231572 where: bonds (distance) C4'-P energy: -62.339 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -63.496 flat angles P-C4'-P energy: -50.168 tors. eta vs tors. theta energy: -77.520 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: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -865.724314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.724314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.724314 (E_RNA) where: Base-Base interactions energy: -592.707 where: short stacking energy: -238.901 Base-Backbone interact. energy: -0.386 local terms energy: -272.630629 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -47.625 tors. eta vs tors. theta energy: -64.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -795.099451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.099451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.099451 (E_RNA) where: Base-Base interactions energy: -533.234 where: short stacking energy: -206.390 Base-Backbone interact. energy: 0.044 local terms energy: -261.910224 where: bonds (distance) C4'-P energy: -59.340 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -57.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -804.725180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.725180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.725180 (E_RNA) where: Base-Base interactions energy: -526.080 where: short stacking energy: -237.311 Base-Backbone interact. energy: 1.151 local terms energy: -279.796300 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -47.914 tors. eta vs tors. theta energy: -63.580 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: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -637.678603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.678603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.678603 (E_RNA) where: Base-Base interactions energy: -406.384 where: short stacking energy: -184.633 Base-Backbone interact. energy: -0.950 local terms energy: -230.344448 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -61.327 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -488.275601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.275601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.275601 (E_RNA) where: Base-Base interactions energy: -285.753 where: short stacking energy: -133.737 Base-Backbone interact. energy: -0.691 local terms energy: -201.831953 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -430.669547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.669547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.669547 (E_RNA) where: Base-Base interactions energy: -223.622 where: short stacking energy: -111.401 Base-Backbone interact. energy: -1.428 local terms energy: -205.618785 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -53.372 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -268.799774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.799774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.799774 (E_RNA) where: Base-Base interactions energy: -87.652 where: short stacking energy: -75.827 Base-Backbone interact. energy: 0.949 local terms energy: -182.097615 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: 2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -239.659551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.659551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.659551 (E_RNA) where: Base-Base interactions energy: -84.918 where: short stacking energy: -82.200 Base-Backbone interact. energy: -0.485 local terms energy: -154.256048 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -996.567241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.567241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.567241 (E_RNA) where: Base-Base interactions energy: -675.344 where: short stacking energy: -307.042 Base-Backbone interact. energy: 0.407 local terms energy: -321.630150 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -62.858 flat angles C4'-P-C4' energy: -68.499 flat angles P-C4'-P energy: -44.947 tors. eta vs tors. theta energy: -87.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -918.692448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.692448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.692448 (E_RNA) where: Base-Base interactions energy: -625.690 where: short stacking energy: -271.827 Base-Backbone interact. energy: -0.622 local terms energy: -292.380363 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -81.439 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: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -880.074089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.074089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.074089 (E_RNA) where: Base-Base interactions energy: -589.116 where: short stacking energy: -273.480 Base-Backbone interact. energy: -2.521 local terms energy: -288.437312 where: bonds (distance) C4'-P energy: -57.639 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -78.137 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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -794.373772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.373772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.373772 (E_RNA) where: Base-Base interactions energy: -516.201 where: short stacking energy: -241.637 Base-Backbone interact. energy: -0.576 local terms energy: -277.596218 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -64.563 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: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -763.745632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.745632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.745632 (E_RNA) where: Base-Base interactions energy: -511.212 where: short stacking energy: -206.193 Base-Backbone interact. energy: 4.335 local terms energy: -256.868878 where: bonds (distance) C4'-P energy: -52.774 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -36.787 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: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -624.500434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.500434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.500434 (E_RNA) where: Base-Base interactions energy: -392.914 where: short stacking energy: -189.076 Base-Backbone interact. energy: 2.374 local terms energy: -233.960444 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -497.573007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.573007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.573007 (E_RNA) where: Base-Base interactions energy: -270.901 where: short stacking energy: -108.912 Base-Backbone interact. energy: -0.694 local terms energy: -225.977967 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -68.960 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -25.767 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: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -403.989625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.989625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.989625 (E_RNA) where: Base-Base interactions energy: -231.765 where: short stacking energy: -123.613 Base-Backbone interact. energy: -1.531 local terms energy: -170.693482 where: bonds (distance) C4'-P energy: -55.614 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -264.942993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.942993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.942993 (E_RNA) where: Base-Base interactions energy: -94.149 where: short stacking energy: -82.732 Base-Backbone interact. energy: 2.204 local terms energy: -172.997877 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -59.391 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: 13.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -252.260500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.260500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.260500 (E_RNA) where: Base-Base interactions energy: -95.017 where: short stacking energy: -80.863 Base-Backbone interact. energy: -0.194 local terms energy: -157.050287 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: 8.090 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: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -979.879927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.879927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.879927 (E_RNA) where: Base-Base interactions energy: -672.909 where: short stacking energy: -283.263 Base-Backbone interact. energy: -0.102 local terms energy: -306.868935 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -62.530 flat angles C4'-P-C4' energy: -66.579 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -88.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -923.294290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.294290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.294290 (E_RNA) where: Base-Base interactions energy: -635.105 where: short stacking energy: -273.030 Base-Backbone interact. energy: -0.570 local terms energy: -287.619662 where: bonds (distance) C4'-P energy: -59.190 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -81.707 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: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -858.554627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.554627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.554627 (E_RNA) where: Base-Base interactions energy: -565.152 where: short stacking energy: -242.807 Base-Backbone interact. energy: -0.938 local terms energy: -292.464456 where: bonds (distance) C4'-P energy: -62.270 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -61.998 flat angles P-C4'-P energy: -43.318 tors. eta vs tors. theta energy: -69.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -779.721015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.721015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.721015 (E_RNA) where: Base-Base interactions energy: -489.372 where: short stacking energy: -228.202 Base-Backbone interact. energy: -1.752 local terms energy: -288.597050 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -66.479 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -61.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -734.055106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.055106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.055106 (E_RNA) where: Base-Base interactions energy: -477.694 where: short stacking energy: -207.266 Base-Backbone interact. energy: -0.176 local terms energy: -256.185159 where: bonds (distance) C4'-P energy: -58.683 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -56.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -641.173443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.173443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.173443 (E_RNA) where: Base-Base interactions energy: -390.823 where: short stacking energy: -179.099 Base-Backbone interact. energy: -0.548 local terms energy: -249.802755 where: bonds (distance) C4'-P energy: -59.540 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -40.172 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: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -514.498537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.498537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.498537 (E_RNA) where: Base-Base interactions energy: -301.241 where: short stacking energy: -157.246 Base-Backbone interact. energy: -1.009 local terms energy: -212.248786 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -59.107 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -419.134689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.134689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.134689 (E_RNA) where: Base-Base interactions energy: -221.518 where: short stacking energy: -125.963 Base-Backbone interact. energy: -1.584 local terms energy: -196.032020 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -13.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -243.026946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.026946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.026946 (E_RNA) where: Base-Base interactions energy: -61.004 where: short stacking energy: -53.150 Base-Backbone interact. energy: -2.513 local terms energy: -179.509964 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -63.579 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: 15.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -233.459940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.459940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.459940 (E_RNA) where: Base-Base interactions energy: -69.838 where: short stacking energy: -62.233 Base-Backbone interact. energy: -1.063 local terms energy: -162.558516 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: 3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -969.074947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.074947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.074947 (E_RNA) where: Base-Base interactions energy: -645.777 where: short stacking energy: -285.630 Base-Backbone interact. energy: -1.678 local terms energy: -321.620254 where: bonds (distance) C4'-P energy: -67.265 bonds (distance) P-C4' energy: -62.761 flat angles C4'-P-C4' energy: -69.736 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -91.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -926.713913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.713913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.713913 (E_RNA) where: Base-Base interactions energy: -630.009 where: short stacking energy: -272.319 Base-Backbone interact. energy: 1.015 local terms energy: -297.719555 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -69.790 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -80.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -875.406687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.406687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.406687 (E_RNA) where: Base-Base interactions energy: -589.308 where: short stacking energy: -259.248 Base-Backbone interact. energy: -2.460 local terms energy: -283.639126 where: bonds (distance) C4'-P energy: -58.081 bonds (distance) P-C4' energy: -59.311 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -69.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -779.413629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.413629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.413629 (E_RNA) where: Base-Base interactions energy: -513.206 where: short stacking energy: -217.738 Base-Backbone interact. energy: -0.392 local terms energy: -265.815737 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -62.336 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -57.832 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -730.200508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.200508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.200508 (E_RNA) where: Base-Base interactions energy: -486.146 where: short stacking energy: -216.450 Base-Backbone interact. energy: 1.991 local terms energy: -246.046204 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -52.081 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: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -644.574416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.574416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.574416 (E_RNA) where: Base-Base interactions energy: -412.636 where: short stacking energy: -190.100 Base-Backbone interact. energy: 0.635 local terms energy: -232.573421 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -521.885911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.885911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.885911 (E_RNA) where: Base-Base interactions energy: -304.186 where: short stacking energy: -147.704 Base-Backbone interact. energy: -1.450 local terms energy: -216.250006 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -40.409 tors. eta vs tors. theta energy: -25.906 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: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -413.196607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.196607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.196607 (E_RNA) where: Base-Base interactions energy: -225.918 where: short stacking energy: -120.587 Base-Backbone interact. energy: 0.580 local terms energy: -187.857881 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -23.407 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: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -252.872601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.872601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.872601 (E_RNA) where: Base-Base interactions energy: -85.184 where: short stacking energy: -77.987 Base-Backbone interact. energy: 1.386 local terms energy: -169.075164 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -23.476 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: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -250.773076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.773076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.773076 (E_RNA) where: Base-Base interactions energy: -85.047 where: short stacking energy: -68.351 Base-Backbone interact. energy: 4.198 local terms energy: -169.924387 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -62.217 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: 2.828 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: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -973.802153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.802153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.802153 (E_RNA) where: Base-Base interactions energy: -649.684 where: short stacking energy: -304.908 Base-Backbone interact. energy: -1.599 local terms energy: -322.518730 where: bonds (distance) C4'-P energy: -59.138 bonds (distance) P-C4' energy: -62.022 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -46.342 tors. eta vs tors. theta energy: -91.408 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: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -940.628990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.628990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.628990 (E_RNA) where: Base-Base interactions energy: -625.539 where: short stacking energy: -289.165 Base-Backbone interact. energy: -1.681 local terms energy: -313.409583 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -70.382 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -87.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -877.963173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.963173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.963173 (E_RNA) where: Base-Base interactions energy: -584.123 where: short stacking energy: -254.945 Base-Backbone interact. energy: -0.983 local terms energy: -292.857098 where: bonds (distance) C4'-P energy: -55.071 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -65.788 flat angles P-C4'-P energy: -45.529 tors. eta vs tors. theta energy: -67.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -785.469252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.469252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.469252 (E_RNA) where: Base-Base interactions energy: -501.365 where: short stacking energy: -219.782 Base-Backbone interact. energy: -1.718 local terms energy: -282.386628 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -62.727 flat angles C4'-P-C4' energy: -65.451 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -61.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -721.284095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.284095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.284095 (E_RNA) where: Base-Base interactions energy: -476.186 where: short stacking energy: -200.189 Base-Backbone interact. energy: 0.479 local terms energy: -245.577674 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -641.793099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.793099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.793099 (E_RNA) where: Base-Base interactions energy: -399.735 where: short stacking energy: -192.968 Base-Backbone interact. energy: 0.750 local terms energy: -242.807876 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -496.355260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.355260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.355260 (E_RNA) where: Base-Base interactions energy: -298.925 where: short stacking energy: -145.404 Base-Backbone interact. energy: 0.558 local terms energy: -197.988172 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -20.451 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: 214 Temperature: 1.250000 Total energy: -406.113367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.113367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.113367 (E_RNA) where: Base-Base interactions energy: -213.692 where: short stacking energy: -110.380 Base-Backbone interact. energy: 2.092 local terms energy: -194.512922 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -23.225 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: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -269.088462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.088462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.088462 (E_RNA) where: Base-Base interactions energy: -82.446 where: short stacking energy: -61.760 Base-Backbone interact. energy: -1.669 local terms energy: -184.972806 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: 2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -226.721779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.721779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.721779 (E_RNA) where: Base-Base interactions energy: -69.861 where: short stacking energy: -63.084 Base-Backbone interact. energy: -2.040 local terms energy: -154.820118 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -65.624 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -11.379 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: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -964.370179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.370179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.370179 (E_RNA) where: Base-Base interactions energy: -648.033 where: short stacking energy: -291.806 Base-Backbone interact. energy: -0.985 local terms energy: -315.352786 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -65.924 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -43.643 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -921.070478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.070478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.070478 (E_RNA) where: Base-Base interactions energy: -608.409 where: short stacking energy: -279.869 Base-Backbone interact. energy: -0.888 local terms energy: -311.773642 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -66.870 flat angles C4'-P-C4' energy: -66.638 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -83.187 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: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -844.857757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.857757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.857757 (E_RNA) where: Base-Base interactions energy: -556.743 where: short stacking energy: -249.290 Base-Backbone interact. energy: 1.595 local terms energy: -289.709919 where: bonds (distance) C4'-P energy: -62.679 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -62.239 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -66.131 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: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -783.695483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.695483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.695483 (E_RNA) where: Base-Base interactions energy: -518.965 where: short stacking energy: -232.247 Base-Backbone interact. energy: -0.493 local terms energy: -264.237703 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -63.939 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -64.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -750.007253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.007253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.007253 (E_RNA) where: Base-Base interactions energy: -494.361 where: short stacking energy: -227.556 Base-Backbone interact. energy: -0.723 local terms energy: -254.923107 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -44.016 tors. eta vs tors. theta energy: -58.499 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: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -625.992914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.992914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.992914 (E_RNA) where: Base-Base interactions energy: -389.269 where: short stacking energy: -177.970 Base-Backbone interact. energy: 1.500 local terms energy: -238.223884 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -41.967 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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -520.770212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.770212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.770212 (E_RNA) where: Base-Base interactions energy: -287.942 where: short stacking energy: -139.977 Base-Backbone interact. energy: 1.452 local terms energy: -234.280381 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -412.573662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.573662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.573662 (E_RNA) where: Base-Base interactions energy: -202.144 where: short stacking energy: -118.681 Base-Backbone interact. energy: -0.123 local terms energy: -210.307229 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -17.974 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: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -262.099249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.099249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.099249 (E_RNA) where: Base-Base interactions energy: -103.989 where: short stacking energy: -69.521 Base-Backbone interact. energy: -0.207 local terms energy: -157.902825 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: 5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -230.231810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.231810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.231810 (E_RNA) where: Base-Base interactions energy: -71.289 where: short stacking energy: -61.543 Base-Backbone interact. energy: -0.178 local terms energy: -158.765195 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -30.328 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: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -980.822443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.822443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.822443 (E_RNA) where: Base-Base interactions energy: -665.764 where: short stacking energy: -286.605 Base-Backbone interact. energy: -1.097 local terms energy: -313.961714 where: bonds (distance) C4'-P energy: -62.385 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -63.494 flat angles P-C4'-P energy: -47.271 tors. eta vs tors. theta energy: -84.703 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: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -918.961052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.961052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.961052 (E_RNA) where: Base-Base interactions energy: -623.128 where: short stacking energy: -270.685 Base-Backbone interact. energy: 1.899 local terms energy: -297.732349 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -68.164 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -83.016 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: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -903.184307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.184307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.184307 (E_RNA) where: Base-Base interactions energy: -616.568 where: short stacking energy: -262.680 Base-Backbone interact. energy: -1.761 local terms energy: -284.855272 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -59.065 flat angles C4'-P-C4' energy: -60.236 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -75.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -818.003845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.003845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.003845 (E_RNA) where: Base-Base interactions energy: -553.428 where: short stacking energy: -237.200 Base-Backbone interact. energy: -3.710 local terms energy: -260.866145 where: bonds (distance) C4'-P energy: -57.233 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -59.787 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: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -736.708836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.708836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.708836 (E_RNA) where: Base-Base interactions energy: -486.641 where: short stacking energy: -219.282 Base-Backbone interact. energy: -1.196 local terms energy: -248.871362 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -56.398 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: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -655.037603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.037603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.037603 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -199.262 Base-Backbone interact. energy: -1.100 local terms energy: -246.658967 where: bonds (distance) C4'-P energy: -53.876 bonds (distance) P-C4' energy: -60.140 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -46.650 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: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -501.100899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.100899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.100899 (E_RNA) where: Base-Base interactions energy: -267.523 where: short stacking energy: -148.057 Base-Backbone interact. energy: -0.425 local terms energy: -233.152637 where: bonds (distance) C4'-P energy: -60.206 bonds (distance) P-C4' energy: -55.580 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -37.311 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: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -463.905569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.905569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.905569 (E_RNA) where: Base-Base interactions energy: -254.680 where: short stacking energy: -134.862 Base-Backbone interact. energy: -0.013 local terms energy: -209.212399 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -27.593 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: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -261.399641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.399641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.399641 (E_RNA) where: Base-Base interactions energy: -92.097 where: short stacking energy: -84.344 Base-Backbone interact. energy: -1.518 local terms energy: -167.784571 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -7.616 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: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -248.492263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.492263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.492263 (E_RNA) where: Base-Base interactions energy: -82.598 where: short stacking energy: -76.557 Base-Backbone interact. energy: -0.953 local terms energy: -164.941153 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -22.539 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: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -970.501043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.501043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.501043 (E_RNA) where: Base-Base interactions energy: -642.972 where: short stacking energy: -277.719 Base-Backbone interact. energy: 0.654 local terms energy: -328.183021 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -65.531 flat angles C4'-P-C4' energy: -74.035 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -89.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -913.087900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.087900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.087900 (E_RNA) where: Base-Base interactions energy: -619.848 where: short stacking energy: -262.948 Base-Backbone interact. energy: -1.084 local terms energy: -292.155436 where: bonds (distance) C4'-P energy: -55.170 bonds (distance) P-C4' energy: -57.306 flat angles C4'-P-C4' energy: -62.006 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -79.369 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: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -926.954246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.954246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.954246 (E_RNA) where: Base-Base interactions energy: -627.164 where: short stacking energy: -286.311 Base-Backbone interact. energy: -1.000 local terms energy: -298.789698 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -64.193 flat angles P-C4'-P energy: -47.314 tors. eta vs tors. theta energy: -84.090 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: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -812.125820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.125820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.125820 (E_RNA) where: Base-Base interactions energy: -534.286 where: short stacking energy: -235.630 Base-Backbone interact. energy: -1.540 local terms energy: -276.299031 where: bonds (distance) C4'-P energy: -59.770 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -67.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -757.479690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.479690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.479690 (E_RNA) where: Base-Base interactions energy: -492.352 where: short stacking energy: -215.199 Base-Backbone interact. energy: -0.354 local terms energy: -264.773839 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -45.569 tors. eta vs tors. theta energy: -60.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -673.877495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.877495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.877495 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -178.193 Base-Backbone interact. energy: -2.211 local terms energy: -266.829807 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -61.377 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -507.655373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.655373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.655373 (E_RNA) where: Base-Base interactions energy: -271.368 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.096 local terms energy: -236.190597 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -421.064292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.064292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.064292 (E_RNA) where: Base-Base interactions energy: -230.846 where: short stacking energy: -134.625 Base-Backbone interact. energy: 0.810 local terms energy: -191.028385 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -20.291 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: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -270.932110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.932110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.932110 (E_RNA) where: Base-Base interactions energy: -119.569 where: short stacking energy: -73.339 Base-Backbone interact. energy: -1.439 local terms energy: -149.924030 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -5.208 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: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -243.018356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.018356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.018356 (E_RNA) where: Base-Base interactions energy: -85.521 where: short stacking energy: -59.089 Base-Backbone interact. energy: 4.323 local terms energy: -161.820722 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: 13.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -977.112989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.112989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.112989 (E_RNA) where: Base-Base interactions energy: -657.148 where: short stacking energy: -301.550 Base-Backbone interact. energy: -0.150 local terms energy: -319.815505 where: bonds (distance) C4'-P energy: -57.960 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -89.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -916.658361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.658361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.658361 (E_RNA) where: Base-Base interactions energy: -622.846 where: short stacking energy: -277.524 Base-Backbone interact. energy: -1.953 local terms energy: -291.859725 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -64.199 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -81.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -896.782003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.782003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.782003 (E_RNA) where: Base-Base interactions energy: -619.323 where: short stacking energy: -268.388 Base-Backbone interact. energy: -0.225 local terms energy: -277.233947 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -80.013 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: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -799.006162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.006162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.006162 (E_RNA) where: Base-Base interactions energy: -539.052 where: short stacking energy: -237.235 Base-Backbone interact. energy: 1.030 local terms energy: -260.984606 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -724.430496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.430496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.430496 (E_RNA) where: Base-Base interactions energy: -475.816 where: short stacking energy: -213.806 Base-Backbone interact. energy: -0.876 local terms energy: -247.738429 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -43.217 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -661.188598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.188598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.188598 (E_RNA) where: Base-Base interactions energy: -408.815 where: short stacking energy: -217.350 Base-Backbone interact. energy: 0.569 local terms energy: -252.941903 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -45.704 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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -435.587477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.587477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.587477 (E_RNA) where: Base-Base interactions energy: -235.542 where: short stacking energy: -118.714 Base-Backbone interact. energy: -1.297 local terms energy: -198.748318 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -12.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -411.050676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.050676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.050676 (E_RNA) where: Base-Base interactions energy: -224.586 where: short stacking energy: -125.895 Base-Backbone interact. energy: -0.337 local terms energy: -186.127855 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -250.613227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.613227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.613227 (E_RNA) where: Base-Base interactions energy: -81.701 where: short stacking energy: -77.059 Base-Backbone interact. energy: -1.327 local terms energy: -167.585855 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: 0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -239.253413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.253413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.253413 (E_RNA) where: Base-Base interactions energy: -77.591 where: short stacking energy: -71.952 Base-Backbone interact. energy: -1.528 local terms energy: -160.134743 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: 13.474 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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -971.158576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.158576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.158576 (E_RNA) where: Base-Base interactions energy: -663.508 where: short stacking energy: -294.348 Base-Backbone interact. energy: -1.294 local terms energy: -306.355831 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -64.350 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -84.375 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: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -947.206864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.206864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.206864 (E_RNA) where: Base-Base interactions energy: -638.972 where: short stacking energy: -290.281 Base-Backbone interact. energy: -1.114 local terms energy: -307.120759 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -59.781 flat angles C4'-P-C4' energy: -62.803 flat angles P-C4'-P energy: -50.305 tors. eta vs tors. theta energy: -82.903 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: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -884.595395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.595395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.595395 (E_RNA) where: Base-Base interactions energy: -597.041 where: short stacking energy: -254.927 Base-Backbone interact. energy: -2.617 local terms energy: -284.936973 where: bonds (distance) C4'-P energy: -57.880 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -78.315 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: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -777.473730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.473730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.473730 (E_RNA) where: Base-Base interactions energy: -525.864 where: short stacking energy: -230.362 Base-Backbone interact. energy: -0.574 local terms energy: -251.035457 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -63.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -707.330659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.330659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.330659 (E_RNA) where: Base-Base interactions energy: -458.501 where: short stacking energy: -210.253 Base-Backbone interact. energy: -1.458 local terms energy: -247.372289 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -56.328 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -56.153 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -641.586693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.586693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.586693 (E_RNA) where: Base-Base interactions energy: -414.857 where: short stacking energy: -198.062 Base-Backbone interact. energy: 0.437 local terms energy: -227.166924 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -403.625028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.625028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.625028 (E_RNA) where: Base-Base interactions energy: -200.261 where: short stacking energy: -125.536 Base-Backbone interact. energy: -0.584 local terms energy: -202.780329 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -27.577 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: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -320.595648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.595648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.595648 (E_RNA) where: Base-Base interactions energy: -140.355 where: short stacking energy: -102.524 Base-Backbone interact. energy: -2.002 local terms energy: -178.238130 where: bonds (distance) C4'-P energy: -53.586 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -2.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -276.965809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.965809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.965809 (E_RNA) where: Base-Base interactions energy: -96.758 where: short stacking energy: -72.260 Base-Backbone interact. energy: 0.662 local terms energy: -180.870071 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -59.899 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: 2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -232.026386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.026386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.026386 (E_RNA) where: Base-Base interactions energy: -78.042 where: short stacking energy: -63.784 Base-Backbone interact. energy: 1.116 local terms energy: -155.099789 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: 6.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -969.423479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.423479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.423479 (E_RNA) where: Base-Base interactions energy: -666.736 where: short stacking energy: -305.206 Base-Backbone interact. energy: -1.031 local terms energy: -301.656379 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -64.679 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -89.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -928.350257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.350257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.350257 (E_RNA) where: Base-Base interactions energy: -622.563 where: short stacking energy: -261.747 Base-Backbone interact. energy: -0.956 local terms energy: -304.830992 where: bonds (distance) C4'-P energy: -59.271 bonds (distance) P-C4' energy: -60.478 flat angles C4'-P-C4' energy: -64.254 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -79.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -874.175003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.175003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.175003 (E_RNA) where: Base-Base interactions energy: -581.024 where: short stacking energy: -257.035 Base-Backbone interact. energy: -0.547 local terms energy: -292.603751 where: bonds (distance) C4'-P energy: -62.090 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -43.219 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: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -754.429742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.429742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.429742 (E_RNA) where: Base-Base interactions energy: -502.557 where: short stacking energy: -208.364 Base-Backbone interact. energy: -3.358 local terms energy: -248.514479 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -58.976 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: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -698.111376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.111376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.111376 (E_RNA) where: Base-Base interactions energy: -435.095 where: short stacking energy: -219.558 Base-Backbone interact. energy: -0.802 local terms energy: -262.214373 where: bonds (distance) C4'-P energy: -55.971 bonds (distance) P-C4' energy: -62.278 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -682.026125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.026125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.026125 (E_RNA) where: Base-Base interactions energy: -436.997 where: short stacking energy: -199.331 Base-Backbone interact. energy: -2.116 local terms energy: -242.912675 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -62.117 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -404.818785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.818785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.818785 (E_RNA) where: Base-Base interactions energy: -211.218 where: short stacking energy: -101.036 Base-Backbone interact. energy: 0.534 local terms energy: -194.134891 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -55.575 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -7.884 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: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -378.137564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.137564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.137564 (E_RNA) where: Base-Base interactions energy: -199.342 where: short stacking energy: -121.560 Base-Backbone interact. energy: -1.645 local terms energy: -177.150613 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -314.204326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.204326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.204326 (E_RNA) where: Base-Base interactions energy: -133.138 where: short stacking energy: -100.777 Base-Backbone interact. energy: -0.728 local terms energy: -180.338621 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -5.923 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: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -239.525528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.525528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.525528 (E_RNA) where: Base-Base interactions energy: -94.569 where: short stacking energy: -85.700 Base-Backbone interact. energy: -2.725 local terms energy: -142.231609 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: 13.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -967.882834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.882834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.882834 (E_RNA) where: Base-Base interactions energy: -640.632 where: short stacking energy: -286.848 Base-Backbone interact. energy: -1.163 local terms energy: -326.087397 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -67.376 flat angles P-C4'-P energy: -50.577 tors. eta vs tors. theta energy: -97.147 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: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -913.884743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.884743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.884743 (E_RNA) where: Base-Base interactions energy: -594.323 where: short stacking energy: -280.050 Base-Backbone interact. energy: -0.258 local terms energy: -319.303760 where: bonds (distance) C4'-P energy: -60.749 bonds (distance) P-C4' energy: -59.909 flat angles C4'-P-C4' energy: -67.158 flat angles P-C4'-P energy: -41.919 tors. eta vs tors. theta energy: -89.569 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: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -878.579769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.579769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.579769 (E_RNA) where: Base-Base interactions energy: -592.732 where: short stacking energy: -263.289 Base-Backbone interact. energy: -0.795 local terms energy: -285.052672 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -78.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -760.283461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.283461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.283461 (E_RNA) where: Base-Base interactions energy: -496.951 where: short stacking energy: -212.046 Base-Backbone interact. energy: -3.657 local terms energy: -259.675138 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -64.028 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -721.538260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.538260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.538260 (E_RNA) where: Base-Base interactions energy: -474.344 where: short stacking energy: -212.896 Base-Backbone interact. energy: -1.111 local terms energy: -246.083107 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -56.874 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: 221 Temperature: 1.150000 Total energy: -675.170476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.170476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.170476 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -186.516 Base-Backbone interact. energy: 7.801 local terms energy: -244.848642 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -62.044 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -416.087606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.087606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.087606 (E_RNA) where: Base-Base interactions energy: -204.002 where: short stacking energy: -99.385 Base-Backbone interact. energy: -0.195 local terms energy: -211.890338 where: bonds (distance) C4'-P energy: -61.859 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -15.992 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: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -437.168221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.168221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.168221 (E_RNA) where: Base-Base interactions energy: -251.851 where: short stacking energy: -157.253 Base-Backbone interact. energy: -1.510 local terms energy: -183.806868 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -20.104 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: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -260.179218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.179218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.179218 (E_RNA) where: Base-Base interactions energy: -102.731 where: short stacking energy: -87.154 Base-Backbone interact. energy: -0.473 local terms energy: -156.975491 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: 10.039 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: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -222.443434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.443434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.443434 (E_RNA) where: Base-Base interactions energy: -82.182 where: short stacking energy: -71.506 Base-Backbone interact. energy: -0.674 local terms energy: -139.586972 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: 9.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -947.491840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.491840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.491840 (E_RNA) where: Base-Base interactions energy: -642.922 where: short stacking energy: -284.561 Base-Backbone interact. energy: -0.207 local terms energy: -304.362924 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -63.015 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -86.440 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -976.489622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.489622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.489622 (E_RNA) where: Base-Base interactions energy: -664.660 where: short stacking energy: -312.232 Base-Backbone interact. energy: -0.773 local terms energy: -311.056156 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -95.756 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: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -867.079850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.079850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.079850 (E_RNA) where: Base-Base interactions energy: -594.345 where: short stacking energy: -245.273 Base-Backbone interact. energy: 2.653 local terms energy: -275.388354 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -61.994 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -66.807 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: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -768.754506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.754506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.754506 (E_RNA) where: Base-Base interactions energy: -494.273 where: short stacking energy: -232.242 Base-Backbone interact. energy: -0.509 local terms energy: -273.973242 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -61.841 flat angles C4'-P-C4' energy: -62.005 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -65.254 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: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -731.066223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.066223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.066223 (E_RNA) where: Base-Base interactions energy: -486.457 where: short stacking energy: -211.785 Base-Backbone interact. energy: 0.618 local terms energy: -245.227567 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -49.852 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: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -686.685509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.685509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.685509 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -189.845 Base-Backbone interact. energy: -0.745 local terms energy: -250.209512 where: bonds (distance) C4'-P energy: -62.932 bonds (distance) P-C4' energy: -58.476 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -37.689 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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -473.656794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.656794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.656794 (E_RNA) where: Base-Base interactions energy: -256.983 where: short stacking energy: -132.402 Base-Backbone interact. energy: -0.799 local terms energy: -215.874842 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -57.391 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -387.861537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.861537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.861537 (E_RNA) where: Base-Base interactions energy: -205.893 where: short stacking energy: -127.031 Base-Backbone interact. energy: -0.591 local terms energy: -181.378235 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -16.727 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -265.961652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.961652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.961652 (E_RNA) where: Base-Base interactions energy: -84.650 where: short stacking energy: -74.230 Base-Backbone interact. energy: -0.152 local terms energy: -181.159372 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -239.592425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.592425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.592425 (E_RNA) where: Base-Base interactions energy: -94.732 where: short stacking energy: -82.551 Base-Backbone interact. energy: 0.704 local terms energy: -145.565017 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: 6.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -948.240095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.240095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.240095 (E_RNA) where: Base-Base interactions energy: -631.023 where: short stacking energy: -293.566 Base-Backbone interact. energy: -0.589 local terms energy: -316.627559 where: bonds (distance) C4'-P energy: -59.619 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -86.088 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -961.621816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.621816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.621816 (E_RNA) where: Base-Base interactions energy: -649.913 where: short stacking energy: -298.456 Base-Backbone interact. energy: 0.087 local terms energy: -311.795323 where: bonds (distance) C4'-P energy: -63.403 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -62.878 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -84.647 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: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -866.314120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.314120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.314120 (E_RNA) where: Base-Base interactions energy: -601.176 where: short stacking energy: -264.679 Base-Backbone interact. energy: -2.119 local terms energy: -263.018777 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -69.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -749.051977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.051977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.051977 (E_RNA) where: Base-Base interactions energy: -492.374 where: short stacking energy: -209.039 Base-Backbone interact. energy: 1.460 local terms energy: -258.138013 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -46.742 tors. eta vs tors. theta energy: -52.969 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: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -731.793466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.793466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.793466 (E_RNA) where: Base-Base interactions energy: -494.114 where: short stacking energy: -231.577 Base-Backbone interact. energy: -1.678 local terms energy: -236.001564 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -57.692 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -56.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -720.709370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.709370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.709370 (E_RNA) where: Base-Base interactions energy: -461.968 where: short stacking energy: -211.027 Base-Backbone interact. energy: -0.824 local terms energy: -257.916676 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -57.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -462.756063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.756063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.756063 (E_RNA) where: Base-Base interactions energy: -276.156 where: short stacking energy: -137.797 Base-Backbone interact. energy: -2.502 local terms energy: -184.097275 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -20.300 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: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -294.103765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.103765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.103765 (E_RNA) where: Base-Base interactions energy: -122.070 where: short stacking energy: -91.107 Base-Backbone interact. energy: 0.720 local terms energy: -172.753934 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -382.376499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.376499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.376499 (E_RNA) where: Base-Base interactions energy: -207.820 where: short stacking energy: -118.562 Base-Backbone interact. energy: -0.461 local terms energy: -174.095416 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -33.197 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: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -249.030467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.030467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.030467 (E_RNA) where: Base-Base interactions energy: -91.486 where: short stacking energy: -82.155 Base-Backbone interact. energy: -1.903 local terms energy: -155.641837 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -965.337347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.337347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.337347 (E_RNA) where: Base-Base interactions energy: -650.240 where: short stacking energy: -298.919 Base-Backbone interact. energy: -0.954 local terms energy: -314.142761 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -60.230 flat angles C4'-P-C4' energy: -62.793 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -89.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -929.488975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.488975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.488975 (E_RNA) where: Base-Base interactions energy: -615.942 where: short stacking energy: -279.762 Base-Backbone interact. energy: 1.261 local terms energy: -314.808493 where: bonds (distance) C4'-P energy: -64.235 bonds (distance) P-C4' energy: -65.950 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -92.836 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: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -857.705051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.705051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.705051 (E_RNA) where: Base-Base interactions energy: -583.185 where: short stacking energy: -242.237 Base-Backbone interact. energy: -2.468 local terms energy: -272.052254 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -65.535 flat angles C4'-P-C4' energy: -59.081 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -62.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -750.736612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.736612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.736612 (E_RNA) where: Base-Base interactions energy: -492.292 where: short stacking energy: -206.594 Base-Backbone interact. energy: 0.620 local terms energy: -259.064086 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -54.591 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -715.067219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.067219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.067219 (E_RNA) where: Base-Base interactions energy: -452.002 where: short stacking energy: -199.123 Base-Backbone interact. energy: -0.633 local terms energy: -262.432183 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -60.469 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -41.662 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -697.606906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.606906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.606906 (E_RNA) where: Base-Base interactions energy: -460.447 where: short stacking energy: -192.127 Base-Backbone interact. energy: -1.414 local terms energy: -235.745565 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -51.026 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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -485.049755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.049755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.049755 (E_RNA) where: Base-Base interactions energy: -268.711 where: short stacking energy: -144.802 Base-Backbone interact. energy: -0.791 local terms energy: -215.547003 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -33.865 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: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -292.899976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.899976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.899976 (E_RNA) where: Base-Base interactions energy: -116.129 where: short stacking energy: -93.040 Base-Backbone interact. energy: -0.223 local terms energy: -176.547792 where: bonds (distance) C4'-P energy: -60.118 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -21.991 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: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -380.108873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.108873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.108873 (E_RNA) where: Base-Base interactions energy: -198.645 where: short stacking energy: -114.121 Base-Backbone interact. energy: -1.385 local terms energy: -180.078748 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -231.171238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.171238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.171238 (E_RNA) where: Base-Base interactions energy: -104.497 where: short stacking energy: -81.958 Base-Backbone interact. energy: -1.084 local terms energy: -125.590317 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: 7.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -998.968386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.968386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.968386 (E_RNA) where: Base-Base interactions energy: -688.201 where: short stacking energy: -307.269 Base-Backbone interact. energy: 1.310 local terms energy: -312.077236 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -61.460 flat angles C4'-P-C4' energy: -66.441 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -85.472 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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -920.589605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.589605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.589605 (E_RNA) where: Base-Base interactions energy: -614.808 where: short stacking energy: -274.253 Base-Backbone interact. energy: -0.121 local terms energy: -305.660797 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -63.539 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -82.995 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: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -859.386477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.386477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.386477 (E_RNA) where: Base-Base interactions energy: -586.679 where: short stacking energy: -226.189 Base-Backbone interact. energy: -2.776 local terms energy: -269.931165 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -46.537 tors. eta vs tors. theta energy: -60.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -764.714470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.714470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.714470 (E_RNA) where: Base-Base interactions energy: -504.667 where: short stacking energy: -215.168 Base-Backbone interact. energy: -0.867 local terms energy: -259.181211 where: bonds (distance) C4'-P energy: -60.116 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -56.905 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: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -732.917336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.917336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.917336 (E_RNA) where: Base-Base interactions energy: -474.916 where: short stacking energy: -216.685 Base-Backbone interact. energy: -1.294 local terms energy: -256.707691 where: bonds (distance) C4'-P energy: -56.721 bonds (distance) P-C4' energy: -63.347 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -53.833 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: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -709.724873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.724873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.724873 (E_RNA) where: Base-Base interactions energy: -461.746 where: short stacking energy: -209.420 Base-Backbone interact. energy: -0.853 local terms energy: -247.125903 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -57.318 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: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -499.572893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.572893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.572893 (E_RNA) where: Base-Base interactions energy: -284.782 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.417 local terms energy: -214.374212 where: bonds (distance) C4'-P energy: -59.888 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -404.222806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.222806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.222806 (E_RNA) where: Base-Base interactions energy: -212.555 where: short stacking energy: -111.872 Base-Backbone interact. energy: -0.584 local terms energy: -191.083949 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -22.951 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -250.503093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.503093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.503093 (E_RNA) where: Base-Base interactions energy: -84.653 where: short stacking energy: -61.883 Base-Backbone interact. energy: 2.488 local terms energy: -168.337716 where: bonds (distance) C4'-P energy: -56.141 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: 11.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -251.936984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.936984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.936984 (E_RNA) where: Base-Base interactions energy: -94.508 where: short stacking energy: -86.078 Base-Backbone interact. energy: -2.340 local terms energy: -155.089094 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -53.686 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: 0.992 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: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -985.515415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.515415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.515415 (E_RNA) where: Base-Base interactions energy: -671.965 where: short stacking energy: -293.899 Base-Backbone interact. energy: -0.131 local terms energy: -313.419833 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -61.194 flat angles C4'-P-C4' energy: -62.843 flat angles P-C4'-P energy: -45.381 tors. eta vs tors. theta energy: -84.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -937.470039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.470039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.470039 (E_RNA) where: Base-Base interactions energy: -614.808 where: short stacking energy: -284.802 Base-Backbone interact. energy: -0.539 local terms energy: -322.122634 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -72.466 flat angles P-C4'-P energy: -47.469 tors. eta vs tors. theta energy: -87.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -845.229393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.229393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.229393 (E_RNA) where: Base-Base interactions energy: -585.761 where: short stacking energy: -232.698 Base-Backbone interact. energy: -3.148 local terms energy: -256.320184 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -769.533777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.533777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.533777 (E_RNA) where: Base-Base interactions energy: -511.542 where: short stacking energy: -233.892 Base-Backbone interact. energy: -1.194 local terms energy: -256.798388 where: bonds (distance) C4'-P energy: -55.004 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -59.186 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -723.349257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.349257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.349257 (E_RNA) where: Base-Base interactions energy: -467.913 where: short stacking energy: -200.430 Base-Backbone interact. energy: 0.029 local terms energy: -255.465278 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -61.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -709.565128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.565128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.565128 (E_RNA) where: Base-Base interactions energy: -465.447 where: short stacking energy: -218.582 Base-Backbone interact. energy: -0.938 local terms energy: -243.180252 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -434.297751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.297751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.297751 (E_RNA) where: Base-Base interactions energy: -226.649 where: short stacking energy: -140.234 Base-Backbone interact. energy: -1.528 local terms energy: -206.120450 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -21.105 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -458.976193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.976193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.976193 (E_RNA) where: Base-Base interactions energy: -250.713 where: short stacking energy: -128.898 Base-Backbone interact. energy: -0.285 local terms energy: -207.978509 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -23.864 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: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -283.927014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.927014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.927014 (E_RNA) where: Base-Base interactions energy: -136.158 where: short stacking energy: -61.402 Base-Backbone interact. energy: -0.873 local terms energy: -146.896003 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: 17.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -239.436101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.436101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.436101 (E_RNA) where: Base-Base interactions energy: -97.980 where: short stacking energy: -75.548 Base-Backbone interact. energy: 1.038 local terms energy: -142.494005 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: 3.507 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: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -969.463999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.463999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.463999 (E_RNA) where: Base-Base interactions energy: -661.502 where: short stacking energy: -300.754 Base-Backbone interact. energy: 0.071 local terms energy: -308.033596 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -59.754 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -89.274 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: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -919.920797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.920797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.920797 (E_RNA) where: Base-Base interactions energy: -608.894 where: short stacking energy: -275.789 Base-Backbone interact. energy: -0.682 local terms energy: -310.344752 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -59.298 flat angles C4'-P-C4' energy: -65.214 flat angles P-C4'-P energy: -49.858 tors. eta vs tors. theta energy: -84.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -875.209931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.209931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.209931 (E_RNA) where: Base-Base interactions energy: -598.065 where: short stacking energy: -258.485 Base-Backbone interact. energy: -2.447 local terms energy: -274.697835 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -68.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -754.532090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.532090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.532090 (E_RNA) where: Base-Base interactions energy: -488.604 where: short stacking energy: -233.338 Base-Backbone interact. energy: -2.235 local terms energy: -263.693027 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -70.307 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: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -718.375706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.375706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.375706 (E_RNA) where: Base-Base interactions energy: -470.282 where: short stacking energy: -203.813 Base-Backbone interact. energy: -3.261 local terms energy: -244.832510 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -53.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -682.481699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.481699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.481699 (E_RNA) where: Base-Base interactions energy: -436.241 where: short stacking energy: -199.183 Base-Backbone interact. energy: -0.499 local terms energy: -245.741304 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -58.766 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -53.672 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: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -457.093872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.093872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.093872 (E_RNA) where: Base-Base interactions energy: -236.894 where: short stacking energy: -138.327 Base-Backbone interact. energy: 0.518 local terms energy: -220.718127 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -57.761 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -447.893918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.893918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.893918 (E_RNA) where: Base-Base interactions energy: -250.392 where: short stacking energy: -141.124 Base-Backbone interact. energy: 0.677 local terms energy: -198.178263 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -61.530 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -299.399200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.399200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.399200 (E_RNA) where: Base-Base interactions energy: -147.745 where: short stacking energy: -87.309 Base-Backbone interact. energy: 1.416 local terms energy: -153.069746 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -7.637 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: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -231.835366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.835366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.835366 (E_RNA) where: Base-Base interactions energy: -61.794 where: short stacking energy: -45.098 Base-Backbone interact. energy: -1.249 local terms energy: -168.792005 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -56.666 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: 7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -973.814425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.814425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.814425 (E_RNA) where: Base-Base interactions energy: -668.696 where: short stacking energy: -291.874 Base-Backbone interact. energy: -1.861 local terms energy: -303.257786 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -60.371 flat angles C4'-P-C4' energy: -72.097 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -83.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -916.166531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.166531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.166531 (E_RNA) where: Base-Base interactions energy: -618.317 where: short stacking energy: -275.597 Base-Backbone interact. energy: 0.805 local terms energy: -298.654563 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -59.247 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -48.343 tors. eta vs tors. theta energy: -85.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -851.512735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.512735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.512735 (E_RNA) where: Base-Base interactions energy: -567.269 where: short stacking energy: -229.599 Base-Backbone interact. energy: -2.410 local terms energy: -281.833859 where: bonds (distance) C4'-P energy: -59.469 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -67.689 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: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -780.265585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.265585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.265585 (E_RNA) where: Base-Base interactions energy: -503.272 where: short stacking energy: -231.576 Base-Backbone interact. energy: -0.527 local terms energy: -276.465838 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -62.161 flat angles C4'-P-C4' energy: -60.665 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -62.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -691.318238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.318238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.318238 (E_RNA) where: Base-Base interactions energy: -456.032 where: short stacking energy: -207.134 Base-Backbone interact. energy: -1.269 local terms energy: -234.017174 where: bonds (distance) C4'-P energy: -61.272 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -48.692 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: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -710.669251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.669251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.669251 (E_RNA) where: Base-Base interactions energy: -451.078 where: short stacking energy: -209.319 Base-Backbone interact. energy: 2.717 local terms energy: -262.307761 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -53.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -493.574765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.574765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.574765 (E_RNA) where: Base-Base interactions energy: -279.254 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.098 local terms energy: -214.222767 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -61.569 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -346.608165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.608165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.608165 (E_RNA) where: Base-Base interactions energy: -171.723 where: short stacking energy: -98.099 Base-Backbone interact. energy: -0.541 local terms energy: -174.344555 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -56.153 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -26.345 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: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -270.650640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.650640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.650640 (E_RNA) where: Base-Base interactions energy: -87.140 where: short stacking energy: -62.913 Base-Backbone interact. energy: 0.042 local terms energy: -183.551853 where: bonds (distance) C4'-P energy: -54.956 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: 1.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -241.486385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.486385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.486385 (E_RNA) where: Base-Base interactions energy: -82.807 where: short stacking energy: -71.520 Base-Backbone interact. energy: -0.059 local terms energy: -158.619622 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: 4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -971.027726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.027726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.027726 (E_RNA) where: Base-Base interactions energy: -658.873 where: short stacking energy: -299.524 Base-Backbone interact. energy: -0.627 local terms energy: -311.527772 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -59.477 flat angles C4'-P-C4' energy: -66.450 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -89.220 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: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -931.718208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.718208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.718208 (E_RNA) where: Base-Base interactions energy: -628.246 where: short stacking energy: -270.201 Base-Backbone interact. energy: 0.212 local terms energy: -303.684968 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -45.911 tors. eta vs tors. theta energy: -85.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -869.273057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.273057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.273057 (E_RNA) where: Base-Base interactions energy: -591.111 where: short stacking energy: -250.875 Base-Backbone interact. energy: -1.711 local terms energy: -276.450930 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -71.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -780.143916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.143916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.143916 (E_RNA) where: Base-Base interactions energy: -507.116 where: short stacking energy: -235.200 Base-Backbone interact. energy: 0.622 local terms energy: -273.649523 where: bonds (distance) C4'-P energy: -60.198 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -67.699 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -61.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -703.548080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.548080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.548080 (E_RNA) where: Base-Base interactions energy: -454.834 where: short stacking energy: -202.760 Base-Backbone interact. energy: -0.793 local terms energy: -247.921176 where: bonds (distance) C4'-P energy: -56.361 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -52.430 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -710.950328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.950328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.950328 (E_RNA) where: Base-Base interactions energy: -461.425 where: short stacking energy: -205.815 Base-Backbone interact. energy: -0.376 local terms energy: -249.148949 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -471.206502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.206502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.206502 (E_RNA) where: Base-Base interactions energy: -271.654 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.529 local terms energy: -199.023562 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -369.181897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.181897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.181897 (E_RNA) where: Base-Base interactions energy: -190.248 where: short stacking energy: -97.684 Base-Backbone interact. energy: -1.397 local terms energy: -177.536682 where: bonds (distance) C4'-P energy: -60.174 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -256.113863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.113863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.113863 (E_RNA) where: Base-Base interactions energy: -77.494 where: short stacking energy: -78.336 Base-Backbone interact. energy: -0.477 local terms energy: -178.143144 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -11.010 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: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -242.796030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.796030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.796030 (E_RNA) where: Base-Base interactions energy: -87.882 where: short stacking energy: -78.532 Base-Backbone interact. energy: 3.121 local terms energy: -158.035627 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -62.102 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: 2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -984.880220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.880220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.880220 (E_RNA) where: Base-Base interactions energy: -663.925 where: short stacking energy: -293.345 Base-Backbone interact. energy: 0.498 local terms energy: -321.453465 where: bonds (distance) C4'-P energy: -65.279 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -66.216 flat angles P-C4'-P energy: -51.868 tors. eta vs tors. theta energy: -85.667 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: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -925.996647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.996647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.996647 (E_RNA) where: Base-Base interactions energy: -613.511 where: short stacking energy: -271.713 Base-Backbone interact. energy: -1.069 local terms energy: -311.416577 where: bonds (distance) C4'-P energy: -61.346 bonds (distance) P-C4' energy: -58.589 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -89.437 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: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -873.424070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.424070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.424070 (E_RNA) where: Base-Base interactions energy: -602.406 where: short stacking energy: -240.807 Base-Backbone interact. energy: 1.249 local terms energy: -272.267398 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -69.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -809.420935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.420935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.420935 (E_RNA) where: Base-Base interactions energy: -528.317 where: short stacking energy: -237.451 Base-Backbone interact. energy: -1.014 local terms energy: -280.089425 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -60.821 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -77.091 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: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -725.530718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.530718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.530718 (E_RNA) where: Base-Base interactions energy: -464.940 where: short stacking energy: -211.822 Base-Backbone interact. energy: -0.566 local terms energy: -260.025139 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -59.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -651.121433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.121433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.121433 (E_RNA) where: Base-Base interactions energy: -427.600 where: short stacking energy: -191.252 Base-Backbone interact. energy: 0.528 local terms energy: -224.050046 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -57.609 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -477.901704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.901704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.901704 (E_RNA) where: Base-Base interactions energy: -254.704 where: short stacking energy: -131.604 Base-Backbone interact. energy: 3.400 local terms energy: -226.597045 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -29.255 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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -377.757578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.757578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.757578 (E_RNA) where: Base-Base interactions energy: -208.347 where: short stacking energy: -107.117 Base-Backbone interact. energy: 1.934 local terms energy: -171.344466 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -56.595 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -35.560 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: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -249.176191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.176191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.176191 (E_RNA) where: Base-Base interactions energy: -97.971 where: short stacking energy: -85.152 Base-Backbone interact. energy: -0.790 local terms energy: -150.415039 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: 11.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -259.980748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.980748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.980748 (E_RNA) where: Base-Base interactions energy: -83.659 where: short stacking energy: -76.551 Base-Backbone interact. energy: 2.219 local terms energy: -178.541049 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: 5.060 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: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -966.661152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.661152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.661152 (E_RNA) where: Base-Base interactions energy: -651.875 where: short stacking energy: -312.326 Base-Backbone interact. energy: 0.675 local terms energy: -315.461034 where: bonds (distance) C4'-P energy: -60.401 bonds (distance) P-C4' energy: -60.983 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -43.149 tors. eta vs tors. theta energy: -87.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -930.427795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.427795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.427795 (E_RNA) where: Base-Base interactions energy: -636.041 where: short stacking energy: -287.343 Base-Backbone interact. energy: -0.278 local terms energy: -294.108619 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -55.256 flat angles C4'-P-C4' energy: -57.492 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -86.647 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: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -867.531497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.531497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.531497 (E_RNA) where: Base-Base interactions energy: -595.094 where: short stacking energy: -248.637 Base-Backbone interact. energy: 1.715 local terms energy: -274.153134 where: bonds (distance) C4'-P energy: -57.469 bonds (distance) P-C4' energy: -60.261 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -68.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -830.268156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.268156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.268156 (E_RNA) where: Base-Base interactions energy: -541.113 where: short stacking energy: -254.647 Base-Backbone interact. energy: 0.982 local terms energy: -290.137989 where: bonds (distance) C4'-P energy: -53.938 bonds (distance) P-C4' energy: -58.545 flat angles C4'-P-C4' energy: -59.342 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -76.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -762.555600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.555600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.555600 (E_RNA) where: Base-Base interactions energy: -508.135 where: short stacking energy: -240.534 Base-Backbone interact. energy: -1.507 local terms energy: -252.913234 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -67.721 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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -660.010485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.010485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.010485 (E_RNA) where: Base-Base interactions energy: -410.505 where: short stacking energy: -190.013 Base-Backbone interact. energy: -0.316 local terms energy: -249.190198 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -47.557 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: 231 Temperature: 1.200000 Total energy: -458.406486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.406486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.406486 (E_RNA) where: Base-Base interactions energy: -230.888 where: short stacking energy: -142.460 Base-Backbone interact. energy: -0.964 local terms energy: -226.554817 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -26.001 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -315.110780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.110780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.110780 (E_RNA) where: Base-Base interactions energy: -148.871 where: short stacking energy: -74.933 Base-Backbone interact. energy: -1.093 local terms energy: -165.146334 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: 2.928 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: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -269.798783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.798783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.798783 (E_RNA) where: Base-Base interactions energy: -122.783 where: short stacking energy: -112.443 Base-Backbone interact. energy: -1.706 local terms energy: -145.310007 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -239.773334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.773334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.773334 (E_RNA) where: Base-Base interactions energy: -88.109 where: short stacking energy: -78.632 Base-Backbone interact. energy: 0.336 local terms energy: -151.999688 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -978.686374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.686374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.686374 (E_RNA) where: Base-Base interactions energy: -663.355 where: short stacking energy: -294.235 Base-Backbone interact. energy: -1.092 local terms energy: -314.238988 where: bonds (distance) C4'-P energy: -58.809 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -62.985 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -88.520 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: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -923.622045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.622045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.622045 (E_RNA) where: Base-Base interactions energy: -618.261 where: short stacking energy: -276.337 Base-Backbone interact. energy: -0.880 local terms energy: -304.480628 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -63.775 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -85.953 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: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -868.977513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.977513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.977513 (E_RNA) where: Base-Base interactions energy: -557.020 where: short stacking energy: -224.439 Base-Backbone interact. energy: -3.618 local terms energy: -308.339453 where: bonds (distance) C4'-P energy: -66.600 bonds (distance) P-C4' energy: -65.892 flat angles C4'-P-C4' energy: -64.131 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -68.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -807.572860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.572860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.572860 (E_RNA) where: Base-Base interactions energy: -520.962 where: short stacking energy: -247.429 Base-Backbone interact. energy: 0.142 local terms energy: -286.752681 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -65.651 flat angles P-C4'-P energy: -43.205 tors. eta vs tors. theta energy: -71.406 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: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -757.727360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.727360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.727360 (E_RNA) where: Base-Base interactions energy: -510.610 where: short stacking energy: -239.154 Base-Backbone interact. energy: -2.081 local terms energy: -245.035794 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -69.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -708.170163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.170163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.170163 (E_RNA) where: Base-Base interactions energy: -458.424 where: short stacking energy: -211.862 Base-Backbone interact. energy: 3.315 local terms energy: -253.060715 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -443.278307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.278307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.278307 (E_RNA) where: Base-Base interactions energy: -248.082 where: short stacking energy: -153.617 Base-Backbone interact. energy: 3.249 local terms energy: -198.445972 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -22.636 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: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -316.012039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.012039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.012039 (E_RNA) where: Base-Base interactions energy: -135.341 where: short stacking energy: -65.017 Base-Backbone interact. energy: -0.883 local terms energy: -179.788252 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: 5.537 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: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -248.773401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.773401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.773401 (E_RNA) where: Base-Base interactions energy: -84.375 where: short stacking energy: -60.739 Base-Backbone interact. energy: 0.435 local terms energy: -164.833009 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: 5.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -246.998352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.998352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.998352 (E_RNA) where: Base-Base interactions energy: -87.161 where: short stacking energy: -68.131 Base-Backbone interact. energy: -1.685 local terms energy: -158.152323 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: 11.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -954.506812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.506812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.506812 (E_RNA) where: Base-Base interactions energy: -649.689 where: short stacking energy: -284.583 Base-Backbone interact. energy: 0.123 local terms energy: -304.940600 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -84.888 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: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -900.473663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.473663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.473663 (E_RNA) where: Base-Base interactions energy: -605.322 where: short stacking energy: -265.094 Base-Backbone interact. energy: -0.612 local terms energy: -294.539505 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -68.034 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -78.585 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: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -871.833080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.833080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.833080 (E_RNA) where: Base-Base interactions energy: -587.886 where: short stacking energy: -241.891 Base-Backbone interact. energy: 0.263 local terms energy: -284.210077 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -65.616 flat angles P-C4'-P energy: -47.248 tors. eta vs tors. theta energy: -70.432 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: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -793.354436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.354436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.354436 (E_RNA) where: Base-Base interactions energy: -524.316 where: short stacking energy: -249.613 Base-Backbone interact. energy: -1.312 local terms energy: -267.726179 where: bonds (distance) C4'-P energy: -59.236 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -65.946 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: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -728.700653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.700653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.700653 (E_RNA) where: Base-Base interactions energy: -482.495 where: short stacking energy: -219.743 Base-Backbone interact. energy: -1.090 local terms energy: -245.115920 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -57.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -701.518750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.518750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.518750 (E_RNA) where: Base-Base interactions energy: -457.757 where: short stacking energy: -199.382 Base-Backbone interact. energy: -0.710 local terms energy: -243.051287 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -437.467307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.467307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.467307 (E_RNA) where: Base-Base interactions energy: -236.155 where: short stacking energy: -145.744 Base-Backbone interact. energy: 2.309 local terms energy: -203.621839 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -331.612945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.612945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.612945 (E_RNA) where: Base-Base interactions energy: -156.777 where: short stacking energy: -86.046 Base-Backbone interact. energy: -1.061 local terms energy: -173.774907 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: 3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -295.781999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.781999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.781999 (E_RNA) where: Base-Base interactions energy: -128.636 where: short stacking energy: -96.320 Base-Backbone interact. energy: 3.962 local terms energy: -171.108248 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: 8.792 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: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -232.336624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.336624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.336624 (E_RNA) where: Base-Base interactions energy: -89.376 where: short stacking energy: -77.868 Base-Backbone interact. energy: 3.279 local terms energy: -146.240098 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: 11.718 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: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -937.053774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.053774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.053774 (E_RNA) where: Base-Base interactions energy: -639.582 where: short stacking energy: -285.617 Base-Backbone interact. energy: 0.107 local terms energy: -297.578701 where: bonds (distance) C4'-P energy: -53.369 bonds (distance) P-C4' energy: -61.783 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -86.250 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: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -928.018252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.018252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.018252 (E_RNA) where: Base-Base interactions energy: -640.454 where: short stacking energy: -275.711 Base-Backbone interact. energy: -0.913 local terms energy: -286.651385 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -65.656 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -81.114 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: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -870.013391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.013391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.013391 (E_RNA) where: Base-Base interactions energy: -589.830 where: short stacking energy: -234.303 Base-Backbone interact. energy: -2.240 local terms energy: -277.943557 where: bonds (distance) C4'-P energy: -64.297 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -45.641 tors. eta vs tors. theta energy: -56.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -810.903867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.903867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.903867 (E_RNA) where: Base-Base interactions energy: -542.143 where: short stacking energy: -242.587 Base-Backbone interact. energy: -0.528 local terms energy: -268.232359 where: bonds (distance) C4'-P energy: -57.884 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -65.508 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -65.983 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: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -718.707288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.707288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.707288 (E_RNA) where: Base-Base interactions energy: -465.439 where: short stacking energy: -239.580 Base-Backbone interact. energy: 2.858 local terms energy: -256.126385 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -62.188 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -64.418 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: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -712.369112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.369112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.369112 (E_RNA) where: Base-Base interactions energy: -458.554 where: short stacking energy: -220.308 Base-Backbone interact. energy: -1.009 local terms energy: -252.806025 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -54.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -452.880849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.880849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.880849 (E_RNA) where: Base-Base interactions energy: -252.939 where: short stacking energy: -151.446 Base-Backbone interact. energy: 0.349 local terms energy: -200.291654 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -369.490832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.490832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.490832 (E_RNA) where: Base-Base interactions energy: -167.191 where: short stacking energy: -111.582 Base-Backbone interact. energy: -0.200 local terms energy: -202.099630 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -16.161 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: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -262.554198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.554198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.554198 (E_RNA) where: Base-Base interactions energy: -94.260 where: short stacking energy: -73.907 Base-Backbone interact. energy: 1.182 local terms energy: -169.475895 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -6.000 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: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -246.319528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.319528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.319528 (E_RNA) where: Base-Base interactions energy: -77.659 where: short stacking energy: -65.013 Base-Backbone interact. energy: 0.648 local terms energy: -169.309196 where: bonds (distance) C4'-P energy: -55.437 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: 7.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -923.830478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.830478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.830478 (E_RNA) where: Base-Base interactions energy: -633.834 where: short stacking energy: -284.839 Base-Backbone interact. energy: -0.468 local terms energy: -289.528805 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -87.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -928.680835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.680835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.680835 (E_RNA) where: Base-Base interactions energy: -622.645 where: short stacking energy: -269.167 Base-Backbone interact. energy: -2.490 local terms energy: -303.545246 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -61.573 flat angles C4'-P-C4' energy: -64.288 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -86.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -882.751553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.751553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.751553 (E_RNA) where: Base-Base interactions energy: -601.818 where: short stacking energy: -245.437 Base-Backbone interact. energy: -1.318 local terms energy: -279.615866 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -61.316 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -70.270 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: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -818.849657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.849657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.849657 (E_RNA) where: Base-Base interactions energy: -547.130 where: short stacking energy: -236.614 Base-Backbone interact. energy: 1.048 local terms energy: -272.767294 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -62.653 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -716.889615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.889615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.889615 (E_RNA) where: Base-Base interactions energy: -468.238 where: short stacking energy: -221.562 Base-Backbone interact. energy: 3.234 local terms energy: -251.886004 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -59.896 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -58.856 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: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -706.454267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.454267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.454267 (E_RNA) where: Base-Base interactions energy: -449.881 where: short stacking energy: -196.286 Base-Backbone interact. energy: -0.376 local terms energy: -256.197324 where: bonds (distance) C4'-P energy: -55.361 bonds (distance) P-C4' energy: -57.457 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -466.720405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.720405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.720405 (E_RNA) where: Base-Base interactions energy: -228.263 where: short stacking energy: -128.537 Base-Backbone interact. energy: 0.055 local terms energy: -238.512698 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -359.778137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.778137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.778137 (E_RNA) where: Base-Base interactions energy: -199.428 where: short stacking energy: -103.837 Base-Backbone interact. energy: -0.493 local terms energy: -159.857089 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -292.884300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.884300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.884300 (E_RNA) where: Base-Base interactions energy: -131.834 where: short stacking energy: -100.666 Base-Backbone interact. energy: 0.627 local terms energy: -161.676533 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -7.141 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: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -269.910109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.910109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.910109 (E_RNA) where: Base-Base interactions energy: -77.229 where: short stacking energy: -69.818 Base-Backbone interact. energy: -1.809 local terms energy: -190.871771 where: bonds (distance) C4'-P energy: -53.839 bonds (distance) P-C4' energy: -63.407 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: 11.291 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: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -958.522436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.522436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.522436 (E_RNA) where: Base-Base interactions energy: -645.407 where: short stacking energy: -285.099 Base-Backbone interact. energy: -1.527 local terms energy: -311.588384 where: bonds (distance) C4'-P energy: -68.180 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -67.523 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -82.014 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: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -915.065620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.065620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.065620 (E_RNA) where: Base-Base interactions energy: -625.386 where: short stacking energy: -289.205 Base-Backbone interact. energy: -0.489 local terms energy: -289.191302 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -64.346 flat angles P-C4'-P energy: -47.353 tors. eta vs tors. theta energy: -82.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -878.340614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.340614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.340614 (E_RNA) where: Base-Base interactions energy: -594.784 where: short stacking energy: -253.860 Base-Backbone interact. energy: -0.886 local terms energy: -282.671337 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -73.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -841.921407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.921407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.921407 (E_RNA) where: Base-Base interactions energy: -573.505 where: short stacking energy: -242.122 Base-Backbone interact. energy: -2.273 local terms energy: -266.144064 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -65.068 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: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -728.320199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.320199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.320199 (E_RNA) where: Base-Base interactions energy: -468.307 where: short stacking energy: -223.279 Base-Backbone interact. energy: -0.788 local terms energy: -259.224543 where: bonds (distance) C4'-P energy: -54.830 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -63.454 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -51.256 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: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -681.270854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.270854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.270854 (E_RNA) where: Base-Base interactions energy: -447.504 where: short stacking energy: -213.986 Base-Backbone interact. energy: -1.451 local terms energy: -232.315672 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -50.037 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: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -473.108391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.108391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.108391 (E_RNA) where: Base-Base interactions energy: -262.392 where: short stacking energy: -144.797 Base-Backbone interact. energy: 2.832 local terms energy: -213.548732 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -338.724979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.724979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.724979 (E_RNA) where: Base-Base interactions energy: -162.733 where: short stacking energy: -90.924 Base-Backbone interact. energy: -1.837 local terms energy: -174.154913 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -3.285 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: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -262.891344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.891344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.891344 (E_RNA) where: Base-Base interactions energy: -110.353 where: short stacking energy: -97.442 Base-Backbone interact. energy: -2.209 local terms energy: -150.328558 where: bonds (distance) C4'-P energy: -54.383 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -10.615 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: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -241.399221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.399221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.399221 (E_RNA) where: Base-Base interactions energy: -97.170 where: short stacking energy: -79.152 Base-Backbone interact. energy: -0.586 local terms energy: -143.643902 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: 6.252 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: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -954.673429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.673429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.673429 (E_RNA) where: Base-Base interactions energy: -640.860 where: short stacking energy: -300.177 Base-Backbone interact. energy: -1.547 local terms energy: -312.266472 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -63.979 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -88.420 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: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -920.802003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.802003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.802003 (E_RNA) where: Base-Base interactions energy: -612.853 where: short stacking energy: -272.934 Base-Backbone interact. energy: -1.951 local terms energy: -305.997996 where: bonds (distance) C4'-P energy: -59.848 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -61.697 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -80.030 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: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -876.087796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.087796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.087796 (E_RNA) where: Base-Base interactions energy: -599.801 where: short stacking energy: -252.541 Base-Backbone interact. energy: -1.215 local terms energy: -275.072286 where: bonds (distance) C4'-P energy: -57.293 bonds (distance) P-C4' energy: -56.427 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -798.017433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.017433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.017433 (E_RNA) where: Base-Base interactions energy: -540.098 where: short stacking energy: -243.088 Base-Backbone interact. energy: -0.762 local terms energy: -257.157235 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -63.177 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -61.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -728.264082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.264082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.264082 (E_RNA) where: Base-Base interactions energy: -475.846 where: short stacking energy: -216.171 Base-Backbone interact. energy: -0.046 local terms energy: -252.371991 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -66.918 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -55.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -678.069144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.069144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.069144 (E_RNA) where: Base-Base interactions energy: -445.946 where: short stacking energy: -205.328 Base-Backbone interact. energy: 1.286 local terms energy: -233.408908 where: bonds (distance) C4'-P energy: -57.836 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -500.410587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.410587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.410587 (E_RNA) where: Base-Base interactions energy: -286.841 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.648 local terms energy: -212.921717 where: bonds (distance) C4'-P energy: -59.225 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -38.706 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: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -352.371393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.371393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.371393 (E_RNA) where: Base-Base interactions energy: -160.933 where: short stacking energy: -89.203 Base-Backbone interact. energy: -0.895 local terms energy: -190.543438 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -58.412 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -14.117 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: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -306.938013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.938013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.938013 (E_RNA) where: Base-Base interactions energy: -130.448 where: short stacking energy: -96.285 Base-Backbone interact. energy: 0.281 local terms energy: -176.771127 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -7.371 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: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -234.199347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.199347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.199347 (E_RNA) where: Base-Base interactions energy: -62.244 where: short stacking energy: -57.848 Base-Backbone interact. energy: -0.912 local terms energy: -171.042852 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -3.185 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: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -968.269276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.269276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.269276 (E_RNA) where: Base-Base interactions energy: -650.231 where: short stacking energy: -290.937 Base-Backbone interact. energy: -1.479 local terms energy: -316.559474 where: bonds (distance) C4'-P energy: -60.664 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -69.990 flat angles P-C4'-P energy: -44.111 tors. eta vs tors. theta energy: -86.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -898.020537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.020537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.020537 (E_RNA) where: Base-Base interactions energy: -614.908 where: short stacking energy: -272.800 Base-Backbone interact. energy: -0.179 local terms energy: -282.933146 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -65.138 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -74.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -876.858777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.858777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.858777 (E_RNA) where: Base-Base interactions energy: -606.170 where: short stacking energy: -263.505 Base-Backbone interact. energy: 1.152 local terms energy: -271.840945 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -79.662 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: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -803.607221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.607221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.607221 (E_RNA) where: Base-Base interactions energy: -552.789 where: short stacking energy: -244.039 Base-Backbone interact. energy: -0.233 local terms energy: -250.584624 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -69.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -717.615248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.615248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.615248 (E_RNA) where: Base-Base interactions energy: -449.582 where: short stacking energy: -208.087 Base-Backbone interact. energy: -0.045 local terms energy: -267.988323 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -48.097 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -695.064500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.064500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.064500 (E_RNA) where: Base-Base interactions energy: -453.442 where: short stacking energy: -212.472 Base-Backbone interact. energy: -0.659 local terms energy: -240.963231 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -477.989409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.989409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.989409 (E_RNA) where: Base-Base interactions energy: -266.483 where: short stacking energy: -143.243 Base-Backbone interact. energy: -1.887 local terms energy: -209.619645 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -56.445 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -343.333727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.333727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.333727 (E_RNA) where: Base-Base interactions energy: -172.303 where: short stacking energy: -95.590 Base-Backbone interact. energy: -0.680 local terms energy: -170.350724 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: 0.518 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: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -255.402678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.402678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.402678 (E_RNA) where: Base-Base interactions energy: -86.562 where: short stacking energy: -67.417 Base-Backbone interact. energy: -1.621 local terms energy: -167.220422 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: 8.001 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: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -251.127572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.127572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.127572 (E_RNA) where: Base-Base interactions energy: -98.999 where: short stacking energy: -85.734 Base-Backbone interact. energy: 1.410 local terms energy: -153.538641 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: 1.394 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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -963.513893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.513893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.513893 (E_RNA) where: Base-Base interactions energy: -651.439 where: short stacking energy: -292.196 Base-Backbone interact. energy: -1.546 local terms energy: -310.528887 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -66.850 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -48.001 tors. eta vs tors. theta energy: -89.790 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: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -922.834686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.834686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.834686 (E_RNA) where: Base-Base interactions energy: -616.304 where: short stacking energy: -272.064 Base-Backbone interact. energy: 0.133 local terms energy: -306.663442 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -58.662 flat angles C4'-P-C4' energy: -68.970 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -83.398 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: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -871.172350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.172350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.172350 (E_RNA) where: Base-Base interactions energy: -582.383 where: short stacking energy: -244.166 Base-Backbone interact. energy: -0.846 local terms energy: -287.943266 where: bonds (distance) C4'-P energy: -58.139 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -49.693 tors. eta vs tors. theta energy: -70.865 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: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -795.794480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.794480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.794480 (E_RNA) where: Base-Base interactions energy: -524.783 where: short stacking energy: -243.775 Base-Backbone interact. energy: -1.450 local terms energy: -269.561884 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -61.304 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -67.345 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: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -735.782026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.782026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.782026 (E_RNA) where: Base-Base interactions energy: -470.316 where: short stacking energy: -214.587 Base-Backbone interact. energy: 1.597 local terms energy: -267.063233 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -59.090 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -60.295 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: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -669.956355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.956355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.956355 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -204.512 Base-Backbone interact. energy: 0.203 local terms energy: -235.501018 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -57.309 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -442.762494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.762494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.762494 (E_RNA) where: Base-Base interactions energy: -252.062 where: short stacking energy: -141.088 Base-Backbone interact. energy: 1.537 local terms energy: -192.237399 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -26.877 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: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -365.417064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.417064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.417064 (E_RNA) where: Base-Base interactions energy: -176.638 where: short stacking energy: -102.063 Base-Backbone interact. energy: -1.357 local terms energy: -187.421653 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -11.982 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: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -335.642619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.642619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.642619 (E_RNA) where: Base-Base interactions energy: -157.919 where: short stacking energy: -97.895 Base-Backbone interact. energy: -0.905 local terms energy: -176.818908 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -8.748 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: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -242.247931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.247931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.247931 (E_RNA) where: Base-Base interactions energy: -94.658 where: short stacking energy: -71.374 Base-Backbone interact. energy: -1.063 local terms energy: -146.527632 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: 9.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -964.841468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.841468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.841468 (E_RNA) where: Base-Base interactions energy: -649.537 where: short stacking energy: -285.384 Base-Backbone interact. energy: -1.067 local terms energy: -314.236805 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -67.245 flat angles P-C4'-P energy: -46.616 tors. eta vs tors. theta energy: -89.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -932.300394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.300394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.300394 (E_RNA) where: Base-Base interactions energy: -611.725 where: short stacking energy: -272.023 Base-Backbone interact. energy: -0.611 local terms energy: -319.964175 where: bonds (distance) C4'-P energy: -63.549 bonds (distance) P-C4' energy: -59.933 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -49.858 tors. eta vs tors. theta energy: -83.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -877.759216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.759216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.759216 (E_RNA) where: Base-Base interactions energy: -586.465 where: short stacking energy: -259.302 Base-Backbone interact. energy: -2.356 local terms energy: -288.938441 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -58.778 flat angles C4'-P-C4' energy: -64.075 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -77.385 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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -755.187069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.187069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.187069 (E_RNA) where: Base-Base interactions energy: -491.285 where: short stacking energy: -228.819 Base-Backbone interact. energy: 2.064 local terms energy: -265.966328 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -66.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -707.117438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.117438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.117438 (E_RNA) where: Base-Base interactions energy: -464.962 where: short stacking energy: -196.503 Base-Backbone interact. energy: -0.468 local terms energy: -241.688174 where: bonds (distance) C4'-P energy: -52.558 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -54.546 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: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -679.254230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.254230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.254230 (E_RNA) where: Base-Base interactions energy: -425.768 where: short stacking energy: -189.018 Base-Backbone interact. energy: -1.064 local terms energy: -252.422003 where: bonds (distance) C4'-P energy: -52.131 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -48.791 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: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -471.304702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.304702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.304702 (E_RNA) where: Base-Base interactions energy: -262.844 where: short stacking energy: -145.063 Base-Backbone interact. energy: 5.410 local terms energy: -213.870473 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -26.261 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -338.142073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.142073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.142073 (E_RNA) where: Base-Base interactions energy: -168.228 where: short stacking energy: -116.069 Base-Backbone interact. energy: 5.016 local terms energy: -174.930516 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -21.159 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: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -345.528541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.528541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.528541 (E_RNA) where: Base-Base interactions energy: -162.704 where: short stacking energy: -92.282 Base-Backbone interact. energy: -1.394 local terms energy: -181.430020 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -56.449 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -242.621309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.621309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.621309 (E_RNA) where: Base-Base interactions energy: -75.305 where: short stacking energy: -70.448 Base-Backbone interact. energy: -0.396 local terms energy: -166.921098 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: 8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -971.560097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.560097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.560097 (E_RNA) where: Base-Base interactions energy: -661.468 where: short stacking energy: -279.574 Base-Backbone interact. energy: -1.082 local terms energy: -309.010360 where: bonds (distance) C4'-P energy: -61.128 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -65.979 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -84.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -913.947641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.947641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.947641 (E_RNA) where: Base-Base interactions energy: -615.243 where: short stacking energy: -280.321 Base-Backbone interact. energy: -0.665 local terms energy: -298.039144 where: bonds (distance) C4'-P energy: -57.855 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -63.061 flat angles P-C4'-P energy: -46.768 tors. eta vs tors. theta energy: -77.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -870.386013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.386013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.386013 (E_RNA) where: Base-Base interactions energy: -598.566 where: short stacking energy: -251.859 Base-Backbone interact. energy: -1.979 local terms energy: -269.840626 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -65.982 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: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -769.117041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.117041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.117041 (E_RNA) where: Base-Base interactions energy: -505.210 where: short stacking energy: -224.962 Base-Backbone interact. energy: -0.014 local terms energy: -263.893447 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -64.944 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: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -735.427062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.427062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.427062 (E_RNA) where: Base-Base interactions energy: -488.863 where: short stacking energy: -213.729 Base-Backbone interact. energy: 1.709 local terms energy: -248.273250 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -665.530093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.530093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.530093 (E_RNA) where: Base-Base interactions energy: -431.935 where: short stacking energy: -173.661 Base-Backbone interact. energy: -0.289 local terms energy: -233.306636 where: bonds (distance) C4'-P energy: -59.412 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -449.953445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.953445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.953445 (E_RNA) where: Base-Base interactions energy: -265.972 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.400 local terms energy: -183.582005 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -26.807 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: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -410.673332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.673332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.673332 (E_RNA) where: Base-Base interactions energy: -233.203 where: short stacking energy: -114.642 Base-Backbone interact. energy: -0.234 local terms energy: -177.236373 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -12.686 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: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -365.017979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.017979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.017979 (E_RNA) where: Base-Base interactions energy: -175.410 where: short stacking energy: -111.470 Base-Backbone interact. energy: -0.215 local terms energy: -189.393676 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -19.022 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: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -239.207415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.207415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.207415 (E_RNA) where: Base-Base interactions energy: -89.020 where: short stacking energy: -80.132 Base-Backbone interact. energy: -0.460 local terms energy: -149.727001 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: 4.642 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: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -974.191336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.191336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.191336 (E_RNA) where: Base-Base interactions energy: -658.412 where: short stacking energy: -280.049 Base-Backbone interact. energy: -0.725 local terms energy: -315.054170 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -62.119 flat angles C4'-P-C4' energy: -67.045 flat angles P-C4'-P energy: -45.831 tors. eta vs tors. theta energy: -80.529 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -934.355740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.355740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.355740 (E_RNA) where: Base-Base interactions energy: -637.944 where: short stacking energy: -292.186 Base-Backbone interact. energy: -1.286 local terms energy: -295.126044 where: bonds (distance) C4'-P energy: -58.214 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -78.508 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: 242 Temperature: 1.000000 Total energy: -874.611902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.611902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.611902 (E_RNA) where: Base-Base interactions energy: -582.833 where: short stacking energy: -258.839 Base-Backbone interact. energy: -1.002 local terms energy: -290.777017 where: bonds (distance) C4'-P energy: -53.784 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -67.051 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -77.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -786.297642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.297642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.297642 (E_RNA) where: Base-Base interactions energy: -515.992 where: short stacking energy: -234.310 Base-Backbone interact. energy: -1.088 local terms energy: -269.218370 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -60.278 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -62.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -723.830540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.830540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.830540 (E_RNA) where: Base-Base interactions energy: -487.508 where: short stacking energy: -219.220 Base-Backbone interact. energy: -1.230 local terms energy: -235.092756 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -57.476 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -645.105598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.105598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.105598 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -196.153 Base-Backbone interact. energy: -0.621 local terms energy: -247.791834 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -51.424 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: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -459.001800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.001800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.001800 (E_RNA) where: Base-Base interactions energy: -236.342 where: short stacking energy: -136.590 Base-Backbone interact. energy: -0.623 local terms energy: -222.036252 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -29.513 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: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -374.053831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.053831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.053831 (E_RNA) where: Base-Base interactions energy: -215.357 where: short stacking energy: -102.980 Base-Backbone interact. energy: -1.170 local terms energy: -157.526886 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -328.125547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.125547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.125547 (E_RNA) where: Base-Base interactions energy: -131.481 where: short stacking energy: -94.621 Base-Backbone interact. energy: -0.564 local terms energy: -196.080861 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -236.360017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.360017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.360017 (E_RNA) where: Base-Base interactions energy: -68.249 where: short stacking energy: -49.804 Base-Backbone interact. energy: -1.274 local terms energy: -166.837331 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: 8.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -935.842904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.842904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.842904 (E_RNA) where: Base-Base interactions energy: -645.125 where: short stacking energy: -268.443 Base-Backbone interact. energy: -1.883 local terms energy: -288.835456 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -69.157 flat angles P-C4'-P energy: -41.949 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: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -905.104927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.104927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.104927 (E_RNA) where: Base-Base interactions energy: -603.783 where: short stacking energy: -279.556 Base-Backbone interact. energy: -1.263 local terms energy: -300.059735 where: bonds (distance) C4'-P energy: -59.437 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -66.755 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -78.678 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: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -892.409860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.409860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.409860 (E_RNA) where: Base-Base interactions energy: -606.430 where: short stacking energy: -262.769 Base-Backbone interact. energy: -3.553 local terms energy: -282.426962 where: bonds (distance) C4'-P energy: -55.945 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -47.667 tors. eta vs tors. theta energy: -70.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -750.905568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.905568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.905568 (E_RNA) where: Base-Base interactions energy: -512.717 where: short stacking energy: -221.452 Base-Backbone interact. energy: -1.147 local terms energy: -237.041197 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -746.514980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.514980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.514980 (E_RNA) where: Base-Base interactions energy: -490.092 where: short stacking energy: -207.657 Base-Backbone interact. energy: -0.508 local terms energy: -255.915132 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -60.571 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -55.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -632.287847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.287847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.287847 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -185.791 Base-Backbone interact. energy: 0.279 local terms energy: -228.791098 where: bonds (distance) C4'-P energy: -57.275 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -467.439579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.439579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.439579 (E_RNA) where: Base-Base interactions energy: -274.374 where: short stacking energy: -135.405 Base-Backbone interact. energy: -1.021 local terms energy: -192.044651 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -346.043975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.043975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.043975 (E_RNA) where: Base-Base interactions energy: -156.280 where: short stacking energy: -92.504 Base-Backbone interact. energy: -1.379 local terms energy: -188.385062 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -295.532563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.532563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.532563 (E_RNA) where: Base-Base interactions energy: -134.819 where: short stacking energy: -77.450 Base-Backbone interact. energy: 0.448 local terms energy: -161.161923 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -2.740 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: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -223.027324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.027324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.027324 (E_RNA) where: Base-Base interactions energy: -70.295 where: short stacking energy: -61.058 Base-Backbone interact. energy: -0.798 local terms energy: -151.933972 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: 10.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -940.507009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.507009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.507009 (E_RNA) where: Base-Base interactions energy: -633.201 where: short stacking energy: -262.048 Base-Backbone interact. energy: 2.228 local terms energy: -309.534372 where: bonds (distance) C4'-P energy: -65.879 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -66.310 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -83.114 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: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -893.325258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.325258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.325258 (E_RNA) where: Base-Base interactions energy: -587.513 where: short stacking energy: -267.735 Base-Backbone interact. energy: -0.452 local terms energy: -305.360138 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -60.005 flat angles C4'-P-C4' energy: -68.112 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -82.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -868.556005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.556005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.556005 (E_RNA) where: Base-Base interactions energy: -584.806 where: short stacking energy: -246.206 Base-Backbone interact. energy: -0.880 local terms energy: -282.870714 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -75.512 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: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -747.626045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.626045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.626045 (E_RNA) where: Base-Base interactions energy: -480.663 where: short stacking energy: -202.494 Base-Backbone interact. energy: -0.350 local terms energy: -266.613473 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -53.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -702.396728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.396728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.396728 (E_RNA) where: Base-Base interactions energy: -456.838 where: short stacking energy: -199.165 Base-Backbone interact. energy: 0.166 local terms energy: -245.724215 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -59.670 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -46.849 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: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -669.637305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.637305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.637305 (E_RNA) where: Base-Base interactions energy: -452.131 where: short stacking energy: -192.101 Base-Backbone interact. energy: -1.557 local terms energy: -215.949121 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -38.621 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: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -521.814205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.814205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.814205 (E_RNA) where: Base-Base interactions energy: -279.754 where: short stacking energy: -160.108 Base-Backbone interact. energy: 0.324 local terms energy: -242.383645 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -59.704 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -33.219 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: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -367.172491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.172491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.172491 (E_RNA) where: Base-Base interactions energy: -181.963 where: short stacking energy: -100.033 Base-Backbone interact. energy: -0.683 local terms energy: -184.526985 where: bonds (distance) C4'-P energy: -58.397 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -263.684970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.684970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.684970 (E_RNA) where: Base-Base interactions energy: -74.977 where: short stacking energy: -70.441 Base-Backbone interact. energy: 1.700 local terms energy: -190.407490 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: 6.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -240.139009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.139009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.139009 (E_RNA) where: Base-Base interactions energy: -70.064 where: short stacking energy: -40.079 Base-Backbone interact. energy: 1.190 local terms energy: -171.264246 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -29.031 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: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -952.209885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.209885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.209885 (E_RNA) where: Base-Base interactions energy: -648.438 where: short stacking energy: -280.349 Base-Backbone interact. energy: 0.140 local terms energy: -303.912100 where: bonds (distance) C4'-P energy: -58.650 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -62.004 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -85.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -882.831538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.831538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.831538 (E_RNA) where: Base-Base interactions energy: -586.662 where: short stacking energy: -244.018 Base-Backbone interact. energy: -2.327 local terms energy: -293.842585 where: bonds (distance) C4'-P energy: -52.381 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -69.217 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -71.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -861.345522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.345522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.345522 (E_RNA) where: Base-Base interactions energy: -595.603 where: short stacking energy: -238.016 Base-Backbone interact. energy: 2.512 local terms energy: -268.254085 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -65.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -748.225362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.225362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.225362 (E_RNA) where: Base-Base interactions energy: -502.005 where: short stacking energy: -205.153 Base-Backbone interact. energy: -1.156 local terms energy: -245.064116 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -58.681 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -50.161 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: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -745.016309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.016309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.016309 (E_RNA) where: Base-Base interactions energy: -473.651 where: short stacking energy: -219.205 Base-Backbone interact. energy: -0.725 local terms energy: -270.639747 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -65.640 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: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -703.835027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.835027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.835027 (E_RNA) where: Base-Base interactions energy: -461.508 where: short stacking energy: -207.582 Base-Backbone interact. energy: 1.720 local terms energy: -244.046440 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -67.941 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -472.450959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.450959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.450959 (E_RNA) where: Base-Base interactions energy: -260.985 where: short stacking energy: -147.626 Base-Backbone interact. energy: 0.913 local terms energy: -212.379240 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -400.901187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.901187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.901187 (E_RNA) where: Base-Base interactions energy: -220.623 where: short stacking energy: -121.669 Base-Backbone interact. energy: -0.212 local terms energy: -180.065509 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -5.472 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: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -266.198345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.198345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.198345 (E_RNA) where: Base-Base interactions energy: -101.722 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.904 local terms energy: -163.572731 where: bonds (distance) C4'-P energy: -55.999 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -259.047002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.047002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.047002 (E_RNA) where: Base-Base interactions energy: -69.052 where: short stacking energy: -63.946 Base-Backbone interact. energy: 1.228 local terms energy: -191.223053 where: bonds (distance) C4'-P energy: -56.249 bonds (distance) P-C4' energy: -57.769 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -959.519874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.519874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.519874 (E_RNA) where: Base-Base interactions energy: -650.180 where: short stacking energy: -283.154 Base-Backbone interact. energy: -0.470 local terms energy: -308.869952 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -61.523 flat angles C4'-P-C4' energy: -68.535 flat angles P-C4'-P energy: -50.818 tors. eta vs tors. theta energy: -73.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -912.413936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.413936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.413936 (E_RNA) where: Base-Base interactions energy: -621.417 where: short stacking energy: -275.463 Base-Backbone interact. energy: -1.276 local terms energy: -289.720188 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -63.704 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -78.226 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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -876.566955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.566955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.566955 (E_RNA) where: Base-Base interactions energy: -592.594 where: short stacking energy: -235.084 Base-Backbone interact. energy: -1.612 local terms energy: -282.360972 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -71.636 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: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -760.854662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.854662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.854662 (E_RNA) where: Base-Base interactions energy: -505.663 where: short stacking energy: -227.486 Base-Backbone interact. energy: -1.698 local terms energy: -253.493395 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -62.062 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: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -728.528800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.528800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.528800 (E_RNA) where: Base-Base interactions energy: -479.786 where: short stacking energy: -202.666 Base-Backbone interact. energy: 2.042 local terms energy: -250.784926 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -743.098998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.098998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.098998 (E_RNA) where: Base-Base interactions energy: -479.480 where: short stacking energy: -204.969 Base-Backbone interact. energy: -1.807 local terms energy: -261.812129 where: bonds (distance) C4'-P energy: -61.196 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -53.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -492.667169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.667169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.667169 (E_RNA) where: Base-Base interactions energy: -264.294 where: short stacking energy: -125.147 Base-Backbone interact. energy: -0.316 local terms energy: -228.056859 where: bonds (distance) C4'-P energy: -58.758 bonds (distance) P-C4' energy: -62.113 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -425.873449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.873449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.873449 (E_RNA) where: Base-Base interactions energy: -228.476 where: short stacking energy: -123.646 Base-Backbone interact. energy: -0.476 local terms energy: -196.921871 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -56.757 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -263.114463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.114463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.114463 (E_RNA) where: Base-Base interactions energy: -93.362 where: short stacking energy: -68.869 Base-Backbone interact. energy: -0.447 local terms energy: -169.304839 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -8.307 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: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -248.825534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.825534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.825534 (E_RNA) where: Base-Base interactions energy: -94.617 where: short stacking energy: -72.004 Base-Backbone interact. energy: -1.913 local terms energy: -152.295745 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: 8.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -968.464872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.464872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.464872 (E_RNA) where: Base-Base interactions energy: -664.455 where: short stacking energy: -290.622 Base-Backbone interact. energy: -0.045 local terms energy: -303.964534 where: bonds (distance) C4'-P energy: -55.893 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -46.510 tors. eta vs tors. theta energy: -75.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -889.458287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.458287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.458287 (E_RNA) where: Base-Base interactions energy: -593.593 where: short stacking energy: -273.724 Base-Backbone interact. energy: -0.515 local terms energy: -295.349813 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -60.078 flat angles C4'-P-C4' energy: -66.938 flat angles P-C4'-P energy: -39.991 tors. eta vs tors. theta energy: -75.860 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: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -874.671255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.671255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.671255 (E_RNA) where: Base-Base interactions energy: -597.391 where: short stacking energy: -257.183 Base-Backbone interact. energy: -1.184 local terms energy: -276.096553 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -70.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -754.175323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.175323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.175323 (E_RNA) where: Base-Base interactions energy: -495.586 where: short stacking energy: -206.922 Base-Backbone interact. energy: -0.391 local terms energy: -258.198408 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -738.394249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.394249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.394249 (E_RNA) where: Base-Base interactions energy: -483.098 where: short stacking energy: -211.748 Base-Backbone interact. energy: -0.759 local terms energy: -254.537234 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -66.167 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -55.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -678.494794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.494794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.494794 (E_RNA) where: Base-Base interactions energy: -446.303 where: short stacking energy: -206.845 Base-Backbone interact. energy: -1.172 local terms energy: -231.019802 where: bonds (distance) C4'-P energy: -60.852 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -52.587 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: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -482.855071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.855071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.855071 (E_RNA) where: Base-Base interactions energy: -284.705 where: short stacking energy: -162.619 Base-Backbone interact. energy: 0.290 local terms energy: -198.440024 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -56.965 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -369.087877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.087877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.087877 (E_RNA) where: Base-Base interactions energy: -197.908 where: short stacking energy: -102.030 Base-Backbone interact. energy: -1.022 local terms energy: -170.158006 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -56.284 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -275.095017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.095017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.095017 (E_RNA) where: Base-Base interactions energy: -96.988 where: short stacking energy: -75.626 Base-Backbone interact. energy: -0.703 local terms energy: -177.404036 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -19.676 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: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -266.985180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.985180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.985180 (E_RNA) where: Base-Base interactions energy: -113.674 where: short stacking energy: -75.716 Base-Backbone interact. energy: -0.254 local terms energy: -153.057111 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: 5.069 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: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -961.384094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.384094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.384094 (E_RNA) where: Base-Base interactions energy: -669.891 where: short stacking energy: -287.374 Base-Backbone interact. energy: -1.700 local terms energy: -289.792542 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -64.758 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -78.243 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: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -906.320007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.320007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.320007 (E_RNA) where: Base-Base interactions energy: -613.568 where: short stacking energy: -253.904 Base-Backbone interact. energy: 0.473 local terms energy: -293.225561 where: bonds (distance) C4'-P energy: -60.370 bonds (distance) P-C4' energy: -58.844 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -72.741 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: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -868.122791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.122791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.122791 (E_RNA) where: Base-Base interactions energy: -584.442 where: short stacking energy: -256.343 Base-Backbone interact. energy: 2.599 local terms energy: -286.280383 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -60.034 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -68.624 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: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -777.840879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.840879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.840879 (E_RNA) where: Base-Base interactions energy: -525.817 where: short stacking energy: -230.263 Base-Backbone interact. energy: -0.493 local terms energy: -251.531354 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -56.275 flat angles C4'-P-C4' energy: -58.802 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -755.042519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.042519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.042519 (E_RNA) where: Base-Base interactions energy: -501.751 where: short stacking energy: -218.483 Base-Backbone interact. energy: -1.173 local terms energy: -252.118257 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -66.459 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -676.747354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.747354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.747354 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -185.916 Base-Backbone interact. energy: -2.810 local terms energy: -237.862781 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -53.156 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: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -491.809702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.809702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.809702 (E_RNA) where: Base-Base interactions energy: -260.486 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.995 local terms energy: -230.328746 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -334.132430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.132430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.132430 (E_RNA) where: Base-Base interactions energy: -175.738 where: short stacking energy: -87.857 Base-Backbone interact. energy: 1.995 local terms energy: -160.388903 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -4.714 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: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -273.518615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.518615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.518615 (E_RNA) where: Base-Base interactions energy: -93.274 where: short stacking energy: -88.408 Base-Backbone interact. energy: 1.023 local terms energy: -181.267563 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -62.045 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -0.744 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -250.739729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.739729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.739729 (E_RNA) where: Base-Base interactions energy: -92.182 where: short stacking energy: -81.538 Base-Backbone interact. energy: -1.394 local terms energy: -157.163857 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -0.112 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: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -972.311839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.311839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.311839 (E_RNA) where: Base-Base interactions energy: -650.192 where: short stacking energy: -279.434 Base-Backbone interact. energy: 0.033 local terms energy: -322.152186 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -65.694 flat angles C4'-P-C4' energy: -69.856 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -86.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -894.948427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.948427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.948427 (E_RNA) where: Base-Base interactions energy: -596.921 where: short stacking energy: -255.499 Base-Backbone interact. energy: 0.607 local terms energy: -298.634506 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -57.337 flat angles C4'-P-C4' energy: -66.828 flat angles P-C4'-P energy: -45.370 tors. eta vs tors. theta energy: -74.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -859.190912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.190912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.190912 (E_RNA) where: Base-Base interactions energy: -572.208 where: short stacking energy: -226.125 Base-Backbone interact. energy: 0.881 local terms energy: -287.863631 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -61.852 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -71.804 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: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -779.830673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.830673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.830673 (E_RNA) where: Base-Base interactions energy: -533.388 where: short stacking energy: -229.412 Base-Backbone interact. energy: -2.428 local terms energy: -244.014661 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -61.055 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -57.428 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: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -735.840460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.840460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.840460 (E_RNA) where: Base-Base interactions energy: -503.817 where: short stacking energy: -205.757 Base-Backbone interact. energy: -1.717 local terms energy: -230.306130 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -45.561 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -647.140317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.140317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.140317 (E_RNA) where: Base-Base interactions energy: -410.488 where: short stacking energy: -190.977 Base-Backbone interact. energy: -0.473 local terms energy: -236.179623 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -478.947218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.947218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.947218 (E_RNA) where: Base-Base interactions energy: -277.007 where: short stacking energy: -130.620 Base-Backbone interact. energy: -0.654 local terms energy: -201.286155 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -15.008 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: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -379.645370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.645370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.645370 (E_RNA) where: Base-Base interactions energy: -182.453 where: short stacking energy: -124.559 Base-Backbone interact. energy: -0.861 local terms energy: -196.331100 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -63.386 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -257.782976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.782976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.782976 (E_RNA) where: Base-Base interactions energy: -87.794 where: short stacking energy: -87.622 Base-Backbone interact. energy: -0.144 local terms energy: -169.844485 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -24.032 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: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -256.947902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.947902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.947902 (E_RNA) where: Base-Base interactions energy: -82.276 where: short stacking energy: -74.318 Base-Backbone interact. energy: 3.881 local terms energy: -178.553241 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -998.464474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.464474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.464474 (E_RNA) where: Base-Base interactions energy: -686.906 where: short stacking energy: -305.139 Base-Backbone interact. energy: -0.606 local terms energy: -310.952322 where: bonds (distance) C4'-P energy: -60.844 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -64.323 flat angles P-C4'-P energy: -44.172 tors. eta vs tors. theta energy: -86.941 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -899.750871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.750871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.750871 (E_RNA) where: Base-Base interactions energy: -611.421 where: short stacking energy: -272.766 Base-Backbone interact. energy: 2.347 local terms energy: -290.677003 where: bonds (distance) C4'-P energy: -58.137 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -64.874 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -77.267 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: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -871.254523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.254523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.254523 (E_RNA) where: Base-Base interactions energy: -603.310 where: short stacking energy: -262.658 Base-Backbone interact. energy: 2.357 local terms energy: -270.302110 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -68.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -797.365759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.365759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.365759 (E_RNA) where: Base-Base interactions energy: -554.375 where: short stacking energy: -238.223 Base-Backbone interact. energy: -1.047 local terms energy: -241.943297 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -57.564 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: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -692.685334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.685334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.685334 (E_RNA) where: Base-Base interactions energy: -452.421 where: short stacking energy: -216.983 Base-Backbone interact. energy: -0.833 local terms energy: -239.430956 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -53.571 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: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -714.258250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.258250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.258250 (E_RNA) where: Base-Base interactions energy: -484.691 where: short stacking energy: -217.963 Base-Backbone interact. energy: 0.144 local terms energy: -229.711546 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -497.787278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.787278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.787278 (E_RNA) where: Base-Base interactions energy: -275.474 where: short stacking energy: -151.283 Base-Backbone interact. energy: 3.078 local terms energy: -225.392209 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -58.407 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -491.814221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.814221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.814221 (E_RNA) where: Base-Base interactions energy: -299.371 where: short stacking energy: -163.108 Base-Backbone interact. energy: 3.603 local terms energy: -196.046482 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -273.666302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.666302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.666302 (E_RNA) where: Base-Base interactions energy: -110.839 where: short stacking energy: -83.819 Base-Backbone interact. energy: -1.432 local terms energy: -161.395473 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -234.731125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.731125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.731125 (E_RNA) where: Base-Base interactions energy: -76.011 where: short stacking energy: -58.328 Base-Backbone interact. energy: 0.860 local terms energy: -159.579925 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: 3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -981.553833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.553833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.553833 (E_RNA) where: Base-Base interactions energy: -675.313 where: short stacking energy: -287.841 Base-Backbone interact. energy: -1.953 local terms energy: -304.287729 where: bonds (distance) C4'-P energy: -54.970 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -63.797 flat angles P-C4'-P energy: -46.413 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: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -917.695074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.695074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.695074 (E_RNA) where: Base-Base interactions energy: -618.120 where: short stacking energy: -282.654 Base-Backbone interact. energy: 3.670 local terms energy: -303.244686 where: bonds (distance) C4'-P energy: -62.244 bonds (distance) P-C4' energy: -59.672 flat angles C4'-P-C4' energy: -60.044 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -84.644 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: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -863.565831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.565831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.565831 (E_RNA) where: Base-Base interactions energy: -592.108 where: short stacking energy: -235.420 Base-Backbone interact. energy: -2.046 local terms energy: -269.411913 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -790.773886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.773886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.773886 (E_RNA) where: Base-Base interactions energy: -548.268 where: short stacking energy: -230.549 Base-Backbone interact. energy: -0.915 local terms energy: -241.591053 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -55.854 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -63.103 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: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -729.763160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.763160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.763160 (E_RNA) where: Base-Base interactions energy: -485.008 where: short stacking energy: -223.986 Base-Backbone interact. energy: -1.420 local terms energy: -243.335646 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -58.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -711.098719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.098719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.098719 (E_RNA) where: Base-Base interactions energy: -461.135 where: short stacking energy: -190.240 Base-Backbone interact. energy: -1.033 local terms energy: -248.930885 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -56.387 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -489.449620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.449620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.449620 (E_RNA) where: Base-Base interactions energy: -275.742 where: short stacking energy: -149.266 Base-Backbone interact. energy: -2.228 local terms energy: -211.479400 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -424.226897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.226897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.226897 (E_RNA) where: Base-Base interactions energy: -217.290 where: short stacking energy: -115.852 Base-Backbone interact. energy: -0.756 local terms energy: -206.181162 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -19.896 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: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -266.049748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.049748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.049748 (E_RNA) where: Base-Base interactions energy: -94.736 where: short stacking energy: -64.048 Base-Backbone interact. energy: -2.200 local terms energy: -169.113266 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -31.906 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: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -231.649492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.649492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.649492 (E_RNA) where: Base-Base interactions energy: -92.382 where: short stacking energy: -88.927 Base-Backbone interact. energy: -0.025 local terms energy: -139.242580 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -968.312175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.312175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.312175 (E_RNA) where: Base-Base interactions energy: -659.141 where: short stacking energy: -287.988 Base-Backbone interact. energy: -0.734 local terms energy: -308.437779 where: bonds (distance) C4'-P energy: -58.889 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -64.554 flat angles P-C4'-P energy: -45.568 tors. eta vs tors. theta energy: -84.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -899.973724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.973724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.973724 (E_RNA) where: Base-Base interactions energy: -614.319 where: short stacking energy: -265.593 Base-Backbone interact. energy: -0.975 local terms energy: -284.679962 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -75.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -886.021940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.021940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.021940 (E_RNA) where: Base-Base interactions energy: -599.235 where: short stacking energy: -261.992 Base-Backbone interact. energy: -1.356 local terms energy: -285.430354 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -56.533 flat angles C4'-P-C4' energy: -64.712 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -66.638 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: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -773.341124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.341124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.341124 (E_RNA) where: Base-Base interactions energy: -494.779 where: short stacking energy: -226.607 Base-Backbone interact. energy: -0.802 local terms energy: -277.760480 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -67.779 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -59.343 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: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -706.566619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.566619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.566619 (E_RNA) where: Base-Base interactions energy: -449.935 where: short stacking energy: -197.570 Base-Backbone interact. energy: 0.027 local terms energy: -256.658854 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -54.340 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: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -670.557477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.557477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.557477 (E_RNA) where: Base-Base interactions energy: -423.637 where: short stacking energy: -188.354 Base-Backbone interact. energy: -0.652 local terms energy: -246.268360 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -60.780 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -50.805 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: 252 Temperature: 1.200000 Total energy: -519.651210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.651210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.651210 (E_RNA) where: Base-Base interactions energy: -307.613 where: short stacking energy: -155.698 Base-Backbone interact. energy: -1.576 local terms energy: -210.461946 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -33.334 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: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -421.365589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.365589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.365589 (E_RNA) where: Base-Base interactions energy: -233.003 where: short stacking energy: -122.291 Base-Backbone interact. energy: -0.914 local terms energy: -187.448365 where: bonds (distance) C4'-P energy: -59.796 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -15.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -261.153148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.153148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.153148 (E_RNA) where: Base-Base interactions energy: -98.773 where: short stacking energy: -85.767 Base-Backbone interact. energy: -0.898 local terms energy: -161.482498 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -247.412095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.412095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.412095 (E_RNA) where: Base-Base interactions energy: -94.660 where: short stacking energy: -71.335 Base-Backbone interact. energy: -0.828 local terms energy: -151.923637 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -950.106819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.106819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.106819 (E_RNA) where: Base-Base interactions energy: -642.528 where: short stacking energy: -278.454 Base-Backbone interact. energy: -0.687 local terms energy: -306.891592 where: bonds (distance) C4'-P energy: -60.267 bonds (distance) P-C4' energy: -63.184 flat angles C4'-P-C4' energy: -71.310 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -84.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -886.095991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.095991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.095991 (E_RNA) where: Base-Base interactions energy: -588.993 where: short stacking energy: -252.580 Base-Backbone interact. energy: -1.848 local terms energy: -295.254769 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -65.874 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -79.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -873.733556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.733556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.733556 (E_RNA) where: Base-Base interactions energy: -619.387 where: short stacking energy: -260.640 Base-Backbone interact. energy: -1.623 local terms energy: -252.723177 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -71.431 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: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -770.770046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.770046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.770046 (E_RNA) where: Base-Base interactions energy: -493.218 where: short stacking energy: -230.017 Base-Backbone interact. energy: -1.337 local terms energy: -276.214377 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -67.454 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -63.958 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: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -760.292632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.292632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.292632 (E_RNA) where: Base-Base interactions energy: -506.973 where: short stacking energy: -219.513 Base-Backbone interact. energy: 0.735 local terms energy: -254.053992 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -62.938 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -59.742 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -712.375631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.375631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.375631 (E_RNA) where: Base-Base interactions energy: -475.418 where: short stacking energy: -213.130 Base-Backbone interact. energy: -0.469 local terms energy: -236.487808 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -513.529368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.529368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.529368 (E_RNA) where: Base-Base interactions energy: -291.906 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.434 local terms energy: -221.189189 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -417.346463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.346463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.346463 (E_RNA) where: Base-Base interactions energy: -218.250 where: short stacking energy: -124.073 Base-Backbone interact. energy: -0.945 local terms energy: -198.150904 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -318.387256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.387256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.387256 (E_RNA) where: Base-Base interactions energy: -145.058 where: short stacking energy: -102.964 Base-Backbone interact. energy: 1.953 local terms energy: -175.281938 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -261.618494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.618494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.618494 (E_RNA) where: Base-Base interactions energy: -85.922 where: short stacking energy: -68.249 Base-Backbone interact. energy: 0.130 local terms energy: -175.826429 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -945.837867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.837867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.837867 (E_RNA) where: Base-Base interactions energy: -627.997 where: short stacking energy: -287.136 Base-Backbone interact. energy: -1.020 local terms energy: -316.820287 where: bonds (distance) C4'-P energy: -62.106 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -70.989 flat angles P-C4'-P energy: -46.033 tors. eta vs tors. theta energy: -78.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -903.966060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.966060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.966060 (E_RNA) where: Base-Base interactions energy: -608.181 where: short stacking energy: -263.400 Base-Backbone interact. energy: 0.276 local terms energy: -296.061542 where: bonds (distance) C4'-P energy: -56.640 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -82.255 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: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -849.063541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.063541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.063541 (E_RNA) where: Base-Base interactions energy: -584.781 where: short stacking energy: -249.984 Base-Backbone interact. energy: -2.378 local terms energy: -261.904564 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -57.621 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -67.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -769.953021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.953021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.953021 (E_RNA) where: Base-Base interactions energy: -498.260 where: short stacking energy: -226.319 Base-Backbone interact. energy: -0.781 local terms energy: -270.911441 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -64.122 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: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -694.925626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.925626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.925626 (E_RNA) where: Base-Base interactions energy: -455.054 where: short stacking energy: -190.532 Base-Backbone interact. energy: -0.528 local terms energy: -239.343505 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -709.255460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.255460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.255460 (E_RNA) where: Base-Base interactions energy: -479.300 where: short stacking energy: -199.542 Base-Backbone interact. energy: -0.565 local terms energy: -229.391363 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -40.519 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: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -544.479637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.479637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.479637 (E_RNA) where: Base-Base interactions energy: -315.250 where: short stacking energy: -158.579 Base-Backbone interact. energy: 0.207 local terms energy: -229.436396 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -61.026 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -36.384 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: 254 Temperature: 1.250000 Total energy: -445.636082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.636082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.636082 (E_RNA) where: Base-Base interactions energy: -251.649 where: short stacking energy: -119.018 Base-Backbone interact. energy: -1.354 local terms energy: -192.633100 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -14.995 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -309.016184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.016184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.016184 (E_RNA) where: Base-Base interactions energy: -131.667 where: short stacking energy: -85.596 Base-Backbone interact. energy: 0.178 local terms energy: -177.526582 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: 5.298 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: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -257.866225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.866225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.866225 (E_RNA) where: Base-Base interactions energy: -90.665 where: short stacking energy: -84.270 Base-Backbone interact. energy: -1.682 local terms energy: -165.519525 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: 4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -946.354249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.354249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.354249 (E_RNA) where: Base-Base interactions energy: -635.457 where: short stacking energy: -276.788 Base-Backbone interact. energy: 0.308 local terms energy: -311.204683 where: bonds (distance) C4'-P energy: -56.792 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -82.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -866.489119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.489119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.489119 (E_RNA) where: Base-Base interactions energy: -582.919 where: short stacking energy: -239.755 Base-Backbone interact. energy: -2.031 local terms energy: -281.539205 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -66.113 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -65.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -877.526835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.526835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.526835 (E_RNA) where: Base-Base interactions energy: -595.091 where: short stacking energy: -267.027 Base-Backbone interact. energy: -1.681 local terms energy: -280.754050 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -76.715 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: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -785.444752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.444752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.444752 (E_RNA) where: Base-Base interactions energy: -509.340 where: short stacking energy: -239.740 Base-Backbone interact. energy: -0.165 local terms energy: -275.939864 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -72.719 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: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -740.970039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.970039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.970039 (E_RNA) where: Base-Base interactions energy: -474.717 where: short stacking energy: -215.036 Base-Backbone interact. energy: 5.045 local terms energy: -271.298516 where: bonds (distance) C4'-P energy: -59.371 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -52.913 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: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -708.054039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.054039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.054039 (E_RNA) where: Base-Base interactions energy: -450.103 where: short stacking energy: -202.861 Base-Backbone interact. energy: -0.257 local terms energy: -257.693925 where: bonds (distance) C4'-P energy: -58.445 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -52.358 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: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -542.480211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.480211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.480211 (E_RNA) where: Base-Base interactions energy: -322.305 where: short stacking energy: -158.429 Base-Backbone interact. energy: 0.060 local terms energy: -220.234600 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -384.791161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.791161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.791161 (E_RNA) where: Base-Base interactions energy: -189.806 where: short stacking energy: -98.560 Base-Backbone interact. energy: -0.589 local terms energy: -194.395636 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -20.147 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: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -336.879311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.879311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.879311 (E_RNA) where: Base-Base interactions energy: -176.239 where: short stacking energy: -103.046 Base-Backbone interact. energy: 2.054 local terms energy: -162.694214 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -10.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -249.073101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.073101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.073101 (E_RNA) where: Base-Base interactions energy: -61.506 where: short stacking energy: -47.476 Base-Backbone interact. energy: -1.872 local terms energy: -185.695010 where: bonds (distance) C4'-P energy: -57.061 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: 8.786 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: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -975.300560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.300560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.300560 (E_RNA) where: Base-Base interactions energy: -666.710 where: short stacking energy: -298.477 Base-Backbone interact. energy: 0.993 local terms energy: -309.584354 where: bonds (distance) C4'-P energy: -60.807 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -48.502 tors. eta vs tors. theta energy: -85.980 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: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -885.870223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.870223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.870223 (E_RNA) where: Base-Base interactions energy: -598.382 where: short stacking energy: -261.421 Base-Backbone interact. energy: -0.531 local terms energy: -286.957250 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -64.967 flat angles C4'-P-C4' energy: -66.607 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -67.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -870.414892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.414892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.414892 (E_RNA) where: Base-Base interactions energy: -579.062 where: short stacking energy: -246.691 Base-Backbone interact. energy: -2.996 local terms energy: -288.356281 where: bonds (distance) C4'-P energy: -51.297 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -79.013 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: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -789.630692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.630692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.630692 (E_RNA) where: Base-Base interactions energy: -503.361 where: short stacking energy: -239.661 Base-Backbone interact. energy: -0.426 local terms energy: -285.844162 where: bonds (distance) C4'-P energy: -55.844 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -45.715 tors. eta vs tors. theta energy: -69.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -720.940549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.940549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.940549 (E_RNA) where: Base-Base interactions energy: -465.613 where: short stacking energy: -206.118 Base-Backbone interact. energy: -2.249 local terms energy: -253.078180 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -52.880 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -701.017543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.017543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.017543 (E_RNA) where: Base-Base interactions energy: -458.462 where: short stacking energy: -207.572 Base-Backbone interact. energy: -0.645 local terms energy: -241.910996 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -58.759 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -50.813 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: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -543.094694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.094694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.094694 (E_RNA) where: Base-Base interactions energy: -315.975 where: short stacking energy: -159.600 Base-Backbone interact. energy: 0.696 local terms energy: -227.815581 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -402.038711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.038711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.038711 (E_RNA) where: Base-Base interactions energy: -221.616 where: short stacking energy: -120.826 Base-Backbone interact. energy: -1.439 local terms energy: -178.983822 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -269.158373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.158373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.158373 (E_RNA) where: Base-Base interactions energy: -99.998 where: short stacking energy: -91.610 Base-Backbone interact. energy: -0.462 local terms energy: -168.698651 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: 12.376 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: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -299.241369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.241369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.241369 (E_RNA) where: Base-Base interactions energy: -136.018 where: short stacking energy: -70.034 Base-Backbone interact. energy: 1.226 local terms energy: -164.449245 where: bonds (distance) C4'-P energy: -50.499 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -39.171 tors. eta vs tors. theta energy: 2.972 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: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -976.984332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.984332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.984332 (E_RNA) where: Base-Base interactions energy: -662.040 where: short stacking energy: -287.136 Base-Backbone interact. energy: -1.186 local terms energy: -313.757772 where: bonds (distance) C4'-P energy: -56.956 bonds (distance) P-C4' energy: -68.261 flat angles C4'-P-C4' energy: -63.463 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -86.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -894.297099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.297099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.297099 (E_RNA) where: Base-Base interactions energy: -603.577 where: short stacking energy: -270.645 Base-Backbone interact. energy: 1.011 local terms energy: -291.731207 where: bonds (distance) C4'-P energy: -62.139 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -65.209 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -71.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -882.384401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.384401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.384401 (E_RNA) where: Base-Base interactions energy: -609.323 where: short stacking energy: -241.916 Base-Backbone interact. energy: -0.412 local terms energy: -272.648659 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -75.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -748.530905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.530905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.530905 (E_RNA) where: Base-Base interactions energy: -484.672 where: short stacking energy: -214.087 Base-Backbone interact. energy: -0.743 local terms energy: -263.115714 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -45.415 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -749.783455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.783455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.783455 (E_RNA) where: Base-Base interactions energy: -493.625 where: short stacking energy: -228.586 Base-Backbone interact. energy: 1.071 local terms energy: -257.229625 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -57.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -695.870399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.870399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.870399 (E_RNA) where: Base-Base interactions energy: -444.309 where: short stacking energy: -196.665 Base-Backbone interact. energy: 1.267 local terms energy: -252.828583 where: bonds (distance) C4'-P energy: -57.013 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -480.923866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.923866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.923866 (E_RNA) where: Base-Base interactions energy: -281.291 where: short stacking energy: -129.644 Base-Backbone interact. energy: -0.135 local terms energy: -199.497307 where: bonds (distance) C4'-P energy: -54.670 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -424.850821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.850821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.850821 (E_RNA) where: Base-Base interactions energy: -227.286 where: short stacking energy: -133.519 Base-Backbone interact. energy: -1.038 local terms energy: -196.527014 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -31.772 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: 257 Temperature: 1.300000 Total energy: -257.244224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.244224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.244224 (E_RNA) where: Base-Base interactions energy: -91.258 where: short stacking energy: -72.874 Base-Backbone interact. energy: -0.321 local terms energy: -165.665231 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -6.222 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: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -238.662210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.662210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.662210 (E_RNA) where: Base-Base interactions energy: -71.974 where: short stacking energy: -53.352 Base-Backbone interact. energy: -1.767 local terms energy: -164.921130 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: 13.173 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: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -974.647905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.647905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.647905 (E_RNA) where: Base-Base interactions energy: -668.248 where: short stacking energy: -286.707 Base-Backbone interact. energy: -0.735 local terms energy: -305.665489 where: bonds (distance) C4'-P energy: -57.054 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -59.651 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -88.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -888.391654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.391654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.391654 (E_RNA) where: Base-Base interactions energy: -595.701 where: short stacking energy: -252.470 Base-Backbone interact. energy: 1.992 local terms energy: -294.682702 where: bonds (distance) C4'-P energy: -54.880 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -69.368 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -72.757 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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -867.680383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.680383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.680383 (E_RNA) where: Base-Base interactions energy: -593.965 where: short stacking energy: -229.707 Base-Backbone interact. energy: -1.460 local terms energy: -272.254649 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -60.947 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -64.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -777.517099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.517099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.517099 (E_RNA) where: Base-Base interactions energy: -509.027 where: short stacking energy: -233.893 Base-Backbone interact. energy: -1.233 local terms energy: -267.257464 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -54.481 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -71.845 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: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -747.639879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.639879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.639879 (E_RNA) where: Base-Base interactions energy: -495.989 where: short stacking energy: -215.034 Base-Backbone interact. energy: -0.781 local terms energy: -250.870361 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -58.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -705.838450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.838450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.838450 (E_RNA) where: Base-Base interactions energy: -481.529 where: short stacking energy: -200.208 Base-Backbone interact. energy: -0.019 local terms energy: -224.291043 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -490.258390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.258390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.258390 (E_RNA) where: Base-Base interactions energy: -283.308 where: short stacking energy: -140.449 Base-Backbone interact. energy: 0.238 local terms energy: -207.188542 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -28.006 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: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -467.391014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.391014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.391014 (E_RNA) where: Base-Base interactions energy: -255.467 where: short stacking energy: -129.812 Base-Backbone interact. energy: -1.322 local terms energy: -210.602266 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -18.090 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: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -248.308145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.308145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.308145 (E_RNA) where: Base-Base interactions energy: -87.794 where: short stacking energy: -73.297 Base-Backbone interact. energy: -0.113 local terms energy: -160.401325 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: 6.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -263.730617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.730617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.730617 (E_RNA) where: Base-Base interactions energy: -94.637 where: short stacking energy: -83.976 Base-Backbone interact. energy: -0.622 local terms energy: -168.472056 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -964.978404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.978404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.978404 (E_RNA) where: Base-Base interactions energy: -653.632 where: short stacking energy: -282.308 Base-Backbone interact. energy: -0.935 local terms energy: -310.411651 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -60.801 flat angles P-C4'-P energy: -46.750 tors. eta vs tors. theta energy: -83.909 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -907.162358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.162358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.162358 (E_RNA) where: Base-Base interactions energy: -598.927 where: short stacking energy: -266.317 Base-Backbone interact. energy: -2.591 local terms energy: -305.644751 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -57.571 flat angles C4'-P-C4' energy: -68.968 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -79.836 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: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -903.273408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.273408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.273408 (E_RNA) where: Base-Base interactions energy: -622.756 where: short stacking energy: -270.083 Base-Backbone interact. energy: -1.004 local terms energy: -279.513995 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -57.120 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -77.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -757.031194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.031194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.031194 (E_RNA) where: Base-Base interactions energy: -483.855 where: short stacking energy: -210.856 Base-Backbone interact. energy: -0.871 local terms energy: -272.305318 where: bonds (distance) C4'-P energy: -55.965 bonds (distance) P-C4' energy: -59.847 flat angles C4'-P-C4' energy: -61.469 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -57.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -732.610226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.610226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.610226 (E_RNA) where: Base-Base interactions energy: -479.173 where: short stacking energy: -213.809 Base-Backbone interact. energy: -0.635 local terms energy: -252.801641 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -58.631 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: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -729.170529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.170529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.170529 (E_RNA) where: Base-Base interactions energy: -495.973 where: short stacking energy: -216.561 Base-Backbone interact. energy: 4.896 local terms energy: -238.093418 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -518.149912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.149912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.149912 (E_RNA) where: Base-Base interactions energy: -342.233 where: short stacking energy: -148.903 Base-Backbone interact. energy: -1.620 local terms energy: -174.296581 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -448.655684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.655684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.655684 (E_RNA) where: Base-Base interactions energy: -239.411 where: short stacking energy: -143.231 Base-Backbone interact. energy: 0.805 local terms energy: -210.049458 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -58.269 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -21.008 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: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -256.146925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.146925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.146925 (E_RNA) where: Base-Base interactions energy: -96.562 where: short stacking energy: -68.044 Base-Backbone interact. energy: 1.076 local terms energy: -160.661469 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: 9.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -260.595003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.595003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.595003 (E_RNA) where: Base-Base interactions energy: -101.090 where: short stacking energy: -62.769 Base-Backbone interact. energy: -1.911 local terms energy: -157.594641 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: 1.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -985.585459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.585459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.585459 (E_RNA) where: Base-Base interactions energy: -657.328 where: short stacking energy: -290.228 Base-Backbone interact. energy: -2.980 local terms energy: -325.277834 where: bonds (distance) C4'-P energy: -59.226 bonds (distance) P-C4' energy: -66.502 flat angles C4'-P-C4' energy: -65.552 flat angles P-C4'-P energy: -51.516 tors. eta vs tors. theta energy: -82.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -909.461799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.461799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.461799 (E_RNA) where: Base-Base interactions energy: -596.475 where: short stacking energy: -252.309 Base-Backbone interact. energy: -2.559 local terms energy: -310.427471 where: bonds (distance) C4'-P energy: -58.482 bonds (distance) P-C4' energy: -60.495 flat angles C4'-P-C4' energy: -66.005 flat angles P-C4'-P energy: -48.524 tors. eta vs tors. theta energy: -76.921 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: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -895.918366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.918366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.918366 (E_RNA) where: Base-Base interactions energy: -618.931 where: short stacking energy: -277.125 Base-Backbone interact. energy: -0.811 local terms energy: -276.175707 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -47.655 tors. eta vs tors. theta energy: -75.976 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: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -761.527784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.527784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.527784 (E_RNA) where: Base-Base interactions energy: -488.679 where: short stacking energy: -216.779 Base-Backbone interact. energy: 0.597 local terms energy: -273.445828 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -59.363 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -61.880 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: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -740.783227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.783227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.783227 (E_RNA) where: Base-Base interactions energy: -496.124 where: short stacking energy: -194.590 Base-Backbone interact. energy: -0.921 local terms energy: -243.738280 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -51.633 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: 260 Temperature: 1.150000 Total energy: -719.210220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.210220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.210220 (E_RNA) where: Base-Base interactions energy: -468.803 where: short stacking energy: -208.345 Base-Backbone interact. energy: -1.037 local terms energy: -249.370452 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -55.965 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: 260 Temperature: 1.200000 Total energy: -512.735495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.735495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.735495 (E_RNA) where: Base-Base interactions energy: -287.938 where: short stacking energy: -145.555 Base-Backbone interact. energy: -1.134 local terms energy: -223.663196 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -453.103864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.103864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.103864 (E_RNA) where: Base-Base interactions energy: -248.060 where: short stacking energy: -135.457 Base-Backbone interact. energy: -1.632 local terms energy: -203.412396 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -31.782 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: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -299.034271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.034271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.034271 (E_RNA) where: Base-Base interactions energy: -114.903 where: short stacking energy: -87.943 Base-Backbone interact. energy: 0.027 local terms energy: -184.158588 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -31.745 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: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -292.821757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.821757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.821757 (E_RNA) where: Base-Base interactions energy: -134.005 where: short stacking energy: -77.505 Base-Backbone interact. energy: -0.101 local terms energy: -158.716469 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: 8.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -981.529731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.529731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.529731 (E_RNA) where: Base-Base interactions energy: -657.299 where: short stacking energy: -286.789 Base-Backbone interact. energy: -1.481 local terms energy: -322.749044 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -61.525 flat angles C4'-P-C4' energy: -66.919 flat angles P-C4'-P energy: -49.639 tors. eta vs tors. theta energy: -81.265 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: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -892.580492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.580492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.580492 (E_RNA) where: Base-Base interactions energy: -611.824 where: short stacking energy: -250.007 Base-Backbone interact. energy: -1.992 local terms energy: -278.764420 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -69.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -876.696942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.696942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.696942 (E_RNA) where: Base-Base interactions energy: -579.098 where: short stacking energy: -254.112 Base-Backbone interact. energy: -0.380 local terms energy: -297.219313 where: bonds (distance) C4'-P energy: -58.274 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -82.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -789.290848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.290848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.290848 (E_RNA) where: Base-Base interactions energy: -549.707 where: short stacking energy: -238.820 Base-Backbone interact. energy: -0.174 local terms energy: -239.409961 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -740.110510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.110510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.110510 (E_RNA) where: Base-Base interactions energy: -486.264 where: short stacking energy: -224.898 Base-Backbone interact. energy: 0.172 local terms energy: -254.018758 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -54.956 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -61.609 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: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -721.669920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.669920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.669920 (E_RNA) where: Base-Base interactions energy: -466.381 where: short stacking energy: -204.712 Base-Backbone interact. energy: -1.519 local terms energy: -253.769585 where: bonds (distance) C4'-P energy: -54.163 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -55.233 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: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -512.810081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.810081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.810081 (E_RNA) where: Base-Base interactions energy: -282.299 where: short stacking energy: -134.605 Base-Backbone interact. energy: 0.303 local terms energy: -230.813786 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -56.649 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -447.205799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.205799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.205799 (E_RNA) where: Base-Base interactions energy: -268.098 where: short stacking energy: -123.981 Base-Backbone interact. energy: 0.509 local terms energy: -179.616682 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -18.559 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -330.204242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.204242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.204242 (E_RNA) where: Base-Base interactions energy: -158.556 where: short stacking energy: -105.685 Base-Backbone interact. energy: 2.470 local terms energy: -174.118316 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -10.064 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: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -282.950498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.950498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.950498 (E_RNA) where: Base-Base interactions energy: -134.423 where: short stacking energy: -67.369 Base-Backbone interact. energy: -1.543 local terms energy: -146.984478 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: 8.467 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: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -978.234861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.234861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.234861 (E_RNA) where: Base-Base interactions energy: -672.403 where: short stacking energy: -291.305 Base-Backbone interact. energy: -0.593 local terms energy: -305.238951 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -84.898 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: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -918.114457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.114457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.114457 (E_RNA) where: Base-Base interactions energy: -642.612 where: short stacking energy: -269.291 Base-Backbone interact. energy: -0.268 local terms energy: -275.234658 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -44.851 tors. eta vs tors. theta energy: -63.678 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: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -895.960576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.960576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.960576 (E_RNA) where: Base-Base interactions energy: -605.579 where: short stacking energy: -260.484 Base-Backbone interact. energy: -0.727 local terms energy: -289.654897 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -59.227 flat angles P-C4'-P energy: -46.140 tors. eta vs tors. theta energy: -79.586 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: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -792.059989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.059989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.059989 (E_RNA) where: Base-Base interactions energy: -529.495 where: short stacking energy: -227.460 Base-Backbone interact. energy: -1.780 local terms energy: -260.785197 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -711.068991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.068991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.068991 (E_RNA) where: Base-Base interactions energy: -449.979 where: short stacking energy: -193.677 Base-Backbone interact. energy: -0.776 local terms energy: -260.314205 where: bonds (distance) C4'-P energy: -61.334 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -726.273316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.273316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.273316 (E_RNA) where: Base-Base interactions energy: -469.849 where: short stacking energy: -205.379 Base-Backbone interact. energy: -0.806 local terms energy: -255.618159 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -60.234 flat angles C4'-P-C4' energy: -58.650 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -58.625 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: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -528.448970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.448970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.448970 (E_RNA) where: Base-Base interactions energy: -310.840 where: short stacking energy: -153.265 Base-Backbone interact. energy: -0.760 local terms energy: -216.848972 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -32.992 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: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -455.661099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.661099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.661099 (E_RNA) where: Base-Base interactions energy: -257.731 where: short stacking energy: -145.712 Base-Backbone interact. energy: -0.835 local terms energy: -197.094674 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -31.302 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -325.592112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.592112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.592112 (E_RNA) where: Base-Base interactions energy: -146.037 where: short stacking energy: -88.259 Base-Backbone interact. energy: -2.520 local terms energy: -177.035664 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: 3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -256.298718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.298718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.298718 (E_RNA) where: Base-Base interactions energy: -92.855 where: short stacking energy: -71.614 Base-Backbone interact. energy: -1.006 local terms energy: -162.437479 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: 5.683 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: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -975.874553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.874553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.874553 (E_RNA) where: Base-Base interactions energy: -669.028 where: short stacking energy: -295.789 Base-Backbone interact. energy: -0.280 local terms energy: -306.566641 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -64.111 flat angles C4'-P-C4' energy: -68.179 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -86.798 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: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -922.588354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.588354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.588354 (E_RNA) where: Base-Base interactions energy: -631.359 where: short stacking energy: -270.425 Base-Backbone interact. energy: -0.581 local terms energy: -290.648250 where: bonds (distance) C4'-P energy: -56.818 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -63.941 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -71.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -906.572686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.572686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.572686 (E_RNA) where: Base-Base interactions energy: -614.210 where: short stacking energy: -270.791 Base-Backbone interact. energy: -1.052 local terms energy: -291.311055 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -64.936 flat angles P-C4'-P energy: -49.822 tors. eta vs tors. theta energy: -79.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -771.659812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.659812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.659812 (E_RNA) where: Base-Base interactions energy: -500.342 where: short stacking energy: -221.370 Base-Backbone interact. energy: -0.513 local terms energy: -270.805286 where: bonds (distance) C4'-P energy: -61.602 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -61.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -770.957662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.957662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.957662 (E_RNA) where: Base-Base interactions energy: -515.609 where: short stacking energy: -227.398 Base-Backbone interact. energy: -1.149 local terms energy: -254.199625 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -61.840 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -57.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -700.208595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.208595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.208595 (E_RNA) where: Base-Base interactions energy: -466.614 where: short stacking energy: -184.666 Base-Backbone interact. energy: -1.144 local terms energy: -232.450249 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -512.551960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.551960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.551960 (E_RNA) where: Base-Base interactions energy: -312.786 where: short stacking energy: -157.211 Base-Backbone interact. energy: -1.350 local terms energy: -198.415224 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -43.875 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -443.899776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.899776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.899776 (E_RNA) where: Base-Base interactions energy: -255.008 where: short stacking energy: -129.765 Base-Backbone interact. energy: -2.655 local terms energy: -186.236787 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -26.693 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: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -317.447421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.447421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.447421 (E_RNA) where: Base-Base interactions energy: -139.069 where: short stacking energy: -86.359 Base-Backbone interact. energy: 1.184 local terms energy: -179.562327 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -0.366 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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -234.786317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.786317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.786317 (E_RNA) where: Base-Base interactions energy: -76.552 where: short stacking energy: -52.194 Base-Backbone interact. energy: -2.618 local terms energy: -155.616171 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: 3.772 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: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -954.835655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.835655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.835655 (E_RNA) where: Base-Base interactions energy: -652.336 where: short stacking energy: -291.042 Base-Backbone interact. energy: -1.695 local terms energy: -300.804310 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -85.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -890.494235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.494235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.494235 (E_RNA) where: Base-Base interactions energy: -599.910 where: short stacking energy: -248.367 Base-Backbone interact. energy: 0.803 local terms energy: -291.386712 where: bonds (distance) C4'-P energy: -53.724 bonds (distance) P-C4' energy: -70.368 flat angles C4'-P-C4' energy: -59.113 flat angles P-C4'-P energy: -46.155 tors. eta vs tors. theta energy: -62.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -908.782452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.782452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.782452 (E_RNA) where: Base-Base interactions energy: -615.804 where: short stacking energy: -269.446 Base-Backbone interact. energy: -1.695 local terms energy: -291.283903 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -57.224 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -44.567 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: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -746.846792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.846792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.846792 (E_RNA) where: Base-Base interactions energy: -481.792 where: short stacking energy: -211.686 Base-Backbone interact. energy: -2.453 local terms energy: -262.601324 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -60.944 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -58.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -728.771997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.771997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.771997 (E_RNA) where: Base-Base interactions energy: -480.641 where: short stacking energy: -198.752 Base-Backbone interact. energy: -1.313 local terms energy: -246.817388 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -689.549160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.549160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.549160 (E_RNA) where: Base-Base interactions energy: -447.586 where: short stacking energy: -207.222 Base-Backbone interact. energy: 2.287 local terms energy: -244.249939 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -53.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -491.421524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.421524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.421524 (E_RNA) where: Base-Base interactions energy: -264.866 where: short stacking energy: -133.169 Base-Backbone interact. energy: -0.314 local terms energy: -226.241187 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -533.088197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.088197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.088197 (E_RNA) where: Base-Base interactions energy: -323.088 where: short stacking energy: -137.857 Base-Backbone interact. energy: -0.122 local terms energy: -209.878073 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -306.951272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.951272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.951272 (E_RNA) where: Base-Base interactions energy: -131.397 where: short stacking energy: -89.138 Base-Backbone interact. energy: -1.835 local terms energy: -173.718565 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -5.857 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -243.522883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.522883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.522883 (E_RNA) where: Base-Base interactions energy: -84.755 where: short stacking energy: -63.638 Base-Backbone interact. energy: -1.117 local terms energy: -157.650612 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: 7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -969.278935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.278935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.278935 (E_RNA) where: Base-Base interactions energy: -653.347 where: short stacking energy: -292.274 Base-Backbone interact. energy: -1.993 local terms energy: -313.938682 where: bonds (distance) C4'-P energy: -60.992 bonds (distance) P-C4' energy: -62.234 flat angles C4'-P-C4' energy: -61.765 flat angles P-C4'-P energy: -47.506 tors. eta vs tors. theta energy: -81.442 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: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -907.025639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.025639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.025639 (E_RNA) where: Base-Base interactions energy: -607.901 where: short stacking energy: -260.831 Base-Backbone interact. energy: -0.885 local terms energy: -298.240309 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -59.299 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -79.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -872.782958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.782958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.782958 (E_RNA) where: Base-Base interactions energy: -590.171 where: short stacking energy: -229.623 Base-Backbone interact. energy: -2.716 local terms energy: -279.895533 where: bonds (distance) C4'-P energy: -56.912 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -71.171 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: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -757.031679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.031679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.031679 (E_RNA) where: Base-Base interactions energy: -499.535 where: short stacking energy: -218.682 Base-Backbone interact. energy: -1.063 local terms energy: -256.434047 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -57.767 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: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -734.666155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.666155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.666155 (E_RNA) where: Base-Base interactions energy: -472.086 where: short stacking energy: -204.154 Base-Backbone interact. energy: -2.488 local terms energy: -260.091939 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -62.499 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: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -694.329045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.329045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.329045 (E_RNA) where: Base-Base interactions energy: -443.278 where: short stacking energy: -197.259 Base-Backbone interact. energy: -0.436 local terms energy: -250.615919 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -528.270217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.270217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.270217 (E_RNA) where: Base-Base interactions energy: -300.130 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.584 local terms energy: -227.556092 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -41.939 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -435.257939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.257939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.257939 (E_RNA) where: Base-Base interactions energy: -232.241 where: short stacking energy: -127.944 Base-Backbone interact. energy: -2.033 local terms energy: -200.983427 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -11.574 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: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -319.757769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.757769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.757769 (E_RNA) where: Base-Base interactions energy: -139.672 where: short stacking energy: -71.177 Base-Backbone interact. energy: -1.441 local terms energy: -178.644814 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -58.328 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: 4.650 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: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -243.513093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.513093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.513093 (E_RNA) where: Base-Base interactions energy: -86.792 where: short stacking energy: -61.447 Base-Backbone interact. energy: -1.589 local terms energy: -155.132443 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: 4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -975.001281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.001281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.001281 (E_RNA) where: Base-Base interactions energy: -650.744 where: short stacking energy: -293.196 Base-Backbone interact. energy: -0.391 local terms energy: -323.866361 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -65.186 flat angles C4'-P-C4' energy: -66.162 flat angles P-C4'-P energy: -53.700 tors. eta vs tors. theta energy: -80.520 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: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -923.302688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.302688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.302688 (E_RNA) where: Base-Base interactions energy: -620.718 where: short stacking energy: -290.035 Base-Backbone interact. energy: -0.994 local terms energy: -301.591018 where: bonds (distance) C4'-P energy: -60.118 bonds (distance) P-C4' energy: -62.134 flat angles C4'-P-C4' energy: -62.549 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -78.383 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: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -861.315169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.315169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.315169 (E_RNA) where: Base-Base interactions energy: -580.028 where: short stacking energy: -251.598 Base-Backbone interact. energy: 0.929 local terms energy: -282.217130 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -66.973 flat angles P-C4'-P energy: -43.436 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: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -770.754106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.754106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.754106 (E_RNA) where: Base-Base interactions energy: -505.487 where: short stacking energy: -231.842 Base-Backbone interact. energy: -0.693 local terms energy: -264.573436 where: bonds (distance) C4'-P energy: -56.603 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -67.531 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: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -725.400851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.400851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.400851 (E_RNA) where: Base-Base interactions energy: -481.399 where: short stacking energy: -213.822 Base-Backbone interact. energy: -0.822 local terms energy: -243.179842 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -61.879 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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -687.574814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.574814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.574814 (E_RNA) where: Base-Base interactions energy: -455.354 where: short stacking energy: -195.316 Base-Backbone interact. energy: 0.394 local terms energy: -232.614847 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -38.963 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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -547.024653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.024653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.024653 (E_RNA) where: Base-Base interactions energy: -322.486 where: short stacking energy: -174.037 Base-Backbone interact. energy: -1.216 local terms energy: -223.322038 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -436.842994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.842994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.842994 (E_RNA) where: Base-Base interactions energy: -239.918 where: short stacking energy: -114.420 Base-Backbone interact. energy: -1.775 local terms energy: -195.149680 where: bonds (distance) C4'-P energy: -59.274 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -14.477 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: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -271.317240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.317240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.317240 (E_RNA) where: Base-Base interactions energy: -116.352 where: short stacking energy: -109.732 Base-Backbone interact. energy: -2.434 local terms energy: -152.530943 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -1.362 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -248.498585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.498585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.498585 (E_RNA) where: Base-Base interactions energy: -104.573 where: short stacking energy: -87.861 Base-Backbone interact. energy: -0.158 local terms energy: -143.767409 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -3.966 tors. eta vs tors. theta energy: 1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -948.600143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.600143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.600143 (E_RNA) where: Base-Base interactions energy: -652.865 where: short stacking energy: -290.649 Base-Backbone interact. energy: -1.092 local terms energy: -294.643078 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -60.902 flat angles C4'-P-C4' energy: -68.908 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -81.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -913.067177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.067177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.067177 (E_RNA) where: Base-Base interactions energy: -612.238 where: short stacking energy: -290.306 Base-Backbone interact. energy: -0.842 local terms energy: -299.987124 where: bonds (distance) C4'-P energy: -59.891 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -63.335 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -78.588 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: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -851.393710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.393710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.393710 (E_RNA) where: Base-Base interactions energy: -573.374 where: short stacking energy: -264.427 Base-Backbone interact. energy: 2.126 local terms energy: -280.145266 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -75.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -751.764589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.764589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.764589 (E_RNA) where: Base-Base interactions energy: -485.841 where: short stacking energy: -217.628 Base-Backbone interact. energy: -1.721 local terms energy: -264.202829 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -63.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -721.661401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.661401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.661401 (E_RNA) where: Base-Base interactions energy: -468.620 where: short stacking energy: -213.459 Base-Backbone interact. energy: -1.675 local terms energy: -251.366427 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -59.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -684.489118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.489118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.489118 (E_RNA) where: Base-Base interactions energy: -436.502 where: short stacking energy: -197.144 Base-Backbone interact. energy: -2.620 local terms energy: -245.366887 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -547.360182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.360182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.360182 (E_RNA) where: Base-Base interactions energy: -317.372 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.784 local terms energy: -229.204143 where: bonds (distance) C4'-P energy: -55.356 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -403.183192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.183192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.183192 (E_RNA) where: Base-Base interactions energy: -183.440 where: short stacking energy: -96.840 Base-Backbone interact. energy: -0.706 local terms energy: -219.037515 where: bonds (distance) C4'-P energy: -65.120 bonds (distance) P-C4' energy: -65.973 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -10.033 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: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -257.122486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.122486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.122486 (E_RNA) where: Base-Base interactions energy: -82.161 where: short stacking energy: -81.377 Base-Backbone interact. energy: -1.048 local terms energy: -173.914136 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -238.211101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.211101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.211101 (E_RNA) where: Base-Base interactions energy: -88.370 where: short stacking energy: -65.214 Base-Backbone interact. energy: -0.292 local terms energy: -149.549051 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: 12.271 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: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -938.920062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.920062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.920062 (E_RNA) where: Base-Base interactions energy: -632.864 where: short stacking energy: -288.567 Base-Backbone interact. energy: -0.832 local terms energy: -305.224651 where: bonds (distance) C4'-P energy: -59.727 bonds (distance) P-C4' energy: -62.315 flat angles C4'-P-C4' energy: -62.963 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -82.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -931.618077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.618077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.618077 (E_RNA) where: Base-Base interactions energy: -624.650 where: short stacking energy: -281.276 Base-Backbone interact. energy: -1.027 local terms energy: -305.940860 where: bonds (distance) C4'-P energy: -56.918 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -64.682 flat angles P-C4'-P energy: -49.724 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: 268 Temperature: 1.000000 Total energy: -867.586131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.586131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.586131 (E_RNA) where: Base-Base interactions energy: -585.904 where: short stacking energy: -268.919 Base-Backbone interact. energy: -2.950 local terms energy: -278.731756 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -58.766 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -74.738 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: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -757.388315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.388315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.388315 (E_RNA) where: Base-Base interactions energy: -479.761 where: short stacking energy: -237.379 Base-Backbone interact. energy: 1.354 local terms energy: -278.981237 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -62.791 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -56.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -730.608488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.608488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.608488 (E_RNA) where: Base-Base interactions energy: -464.207 where: short stacking energy: -201.524 Base-Backbone interact. energy: 0.830 local terms energy: -267.231436 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -64.431 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -47.751 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: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -725.569668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.569668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.569668 (E_RNA) where: Base-Base interactions energy: -480.309 where: short stacking energy: -205.874 Base-Backbone interact. energy: -0.356 local terms energy: -244.904757 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -518.112846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.112846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.112846 (E_RNA) where: Base-Base interactions energy: -332.947 where: short stacking energy: -188.571 Base-Backbone interact. energy: -0.442 local terms energy: -184.724040 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -39.913 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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -387.892056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.892056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.892056 (E_RNA) where: Base-Base interactions energy: -204.824 where: short stacking energy: -117.552 Base-Backbone interact. energy: 2.181 local terms energy: -185.249247 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -265.432747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.432747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.432747 (E_RNA) where: Base-Base interactions energy: -86.195 where: short stacking energy: -75.007 Base-Backbone interact. energy: -0.147 local terms energy: -179.090544 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -245.312014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.312014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.312014 (E_RNA) where: Base-Base interactions energy: -107.393 where: short stacking energy: -66.076 Base-Backbone interact. energy: 1.442 local terms energy: -139.361089 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: 13.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -949.814967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.814967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.814967 (E_RNA) where: Base-Base interactions energy: -632.052 where: short stacking energy: -293.562 Base-Backbone interact. energy: -2.662 local terms energy: -315.101142 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -57.486 flat angles C4'-P-C4' energy: -69.039 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -92.121 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: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -931.125171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.125171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.125171 (E_RNA) where: Base-Base interactions energy: -624.304 where: short stacking energy: -274.476 Base-Backbone interact. energy: -1.484 local terms energy: -305.337192 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -61.599 flat angles C4'-P-C4' energy: -64.215 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -83.447 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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -857.739217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.739217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.739217 (E_RNA) where: Base-Base interactions energy: -573.518 where: short stacking energy: -252.131 Base-Backbone interact. energy: -1.150 local terms energy: -283.071369 where: bonds (distance) C4'-P energy: -58.855 bonds (distance) P-C4' energy: -60.997 flat angles C4'-P-C4' energy: -62.906 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -63.865 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: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -768.611027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.611027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.611027 (E_RNA) where: Base-Base interactions energy: -496.847 where: short stacking energy: -232.416 Base-Backbone interact. energy: -0.014 local terms energy: -271.750154 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -67.003 flat angles C4'-P-C4' energy: -62.527 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -55.585 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: 269 Temperature: 1.100000 Total energy: -703.031485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.031485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.031485 (E_RNA) where: Base-Base interactions energy: -440.530 where: short stacking energy: -203.571 Base-Backbone interact. energy: -1.361 local terms energy: -261.140603 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -61.009 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -51.593 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: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -702.220970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.220970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.220970 (E_RNA) where: Base-Base interactions energy: -459.650 where: short stacking energy: -203.233 Base-Backbone interact. energy: -0.104 local terms energy: -242.467318 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -48.950 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: 269 Temperature: 1.200000 Total energy: -533.950044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.950044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.950044 (E_RNA) where: Base-Base interactions energy: -299.785 where: short stacking energy: -136.757 Base-Backbone interact. energy: 0.407 local terms energy: -234.572157 where: bonds (distance) C4'-P energy: -58.688 bonds (distance) P-C4' energy: -60.012 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -32.164 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: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -391.124719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.124719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.124719 (E_RNA) where: Base-Base interactions energy: -205.560 where: short stacking energy: -121.527 Base-Backbone interact. energy: -0.672 local terms energy: -184.892156 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -8.462 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: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -252.894029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.894029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.894029 (E_RNA) where: Base-Base interactions energy: -89.928 where: short stacking energy: -74.475 Base-Backbone interact. energy: 1.026 local terms energy: -163.991420 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -252.833645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.833645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.833645 (E_RNA) where: Base-Base interactions energy: -122.827 where: short stacking energy: -87.960 Base-Backbone interact. energy: -1.617 local terms energy: -128.388821 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: 9.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -941.976536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.976536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.976536 (E_RNA) where: Base-Base interactions energy: -633.321 where: short stacking energy: -276.304 Base-Backbone interact. energy: 0.203 local terms energy: -308.858012 where: bonds (distance) C4'-P energy: -60.991 bonds (distance) P-C4' energy: -61.349 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -88.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -934.544311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.544311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.544311 (E_RNA) where: Base-Base interactions energy: -639.545 where: short stacking energy: -287.065 Base-Backbone interact. energy: 0.712 local terms energy: -295.711625 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -84.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -857.578136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.578136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.578136 (E_RNA) where: Base-Base interactions energy: -572.327 where: short stacking energy: -255.452 Base-Backbone interact. energy: -0.714 local terms energy: -284.537259 where: bonds (distance) C4'-P energy: -58.421 bonds (distance) P-C4' energy: -59.088 flat angles C4'-P-C4' energy: -61.414 flat angles P-C4'-P energy: -38.262 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: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -755.757480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.757480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.757480 (E_RNA) where: Base-Base interactions energy: -489.218 where: short stacking energy: -224.820 Base-Backbone interact. energy: 0.340 local terms energy: -266.879303 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -61.652 flat angles C4'-P-C4' energy: -63.041 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -707.449393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.449393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.449393 (E_RNA) where: Base-Base interactions energy: -463.337 where: short stacking energy: -203.811 Base-Backbone interact. energy: -1.544 local terms energy: -242.567515 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -63.569 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -48.601 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: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -650.308710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.308710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.308710 (E_RNA) where: Base-Base interactions energy: -409.437 where: short stacking energy: -175.915 Base-Backbone interact. energy: 0.387 local terms energy: -241.259138 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -550.089110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.089110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.089110 (E_RNA) where: Base-Base interactions energy: -335.380 where: short stacking energy: -153.835 Base-Backbone interact. energy: -1.516 local terms energy: -213.192800 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -36.167 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: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -453.199449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.199449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.199449 (E_RNA) where: Base-Base interactions energy: -246.902 where: short stacking energy: -130.011 Base-Backbone interact. energy: -0.961 local terms energy: -205.336915 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -12.307 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: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -288.760579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.760579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.760579 (E_RNA) where: Base-Base interactions energy: -152.192 where: short stacking energy: -76.753 Base-Backbone interact. energy: -1.146 local terms energy: -135.422463 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: 14.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -233.499464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.499464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.499464 (E_RNA) where: Base-Base interactions energy: -79.846 where: short stacking energy: -69.446 Base-Backbone interact. energy: 4.150 local terms energy: -157.802977 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -949.375962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.375962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.375962 (E_RNA) where: Base-Base interactions energy: -643.618 where: short stacking energy: -295.372 Base-Backbone interact. energy: -1.105 local terms energy: -304.652343 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -62.202 flat angles P-C4'-P energy: -46.546 tors. eta vs tors. theta energy: -90.635 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: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -944.738573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.738573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.738573 (E_RNA) where: Base-Base interactions energy: -654.754 where: short stacking energy: -280.487 Base-Backbone interact. energy: -0.226 local terms energy: -289.758837 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -63.697 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -86.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -858.786231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.786231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.786231 (E_RNA) where: Base-Base interactions energy: -569.695 where: short stacking energy: -251.962 Base-Backbone interact. energy: 0.756 local terms energy: -289.847482 where: bonds (distance) C4'-P energy: -59.468 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -69.695 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -70.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -751.526620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.526620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.526620 (E_RNA) where: Base-Base interactions energy: -502.746 where: short stacking energy: -221.322 Base-Backbone interact. energy: 1.112 local terms energy: -249.892655 where: bonds (distance) C4'-P energy: -53.933 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -62.349 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -55.630 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: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -712.884608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.884608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.884608 (E_RNA) where: Base-Base interactions energy: -460.842 where: short stacking energy: -208.735 Base-Backbone interact. energy: -0.387 local terms energy: -251.655171 where: bonds (distance) C4'-P energy: -54.233 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -54.505 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: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -704.263449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.263449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.263449 (E_RNA) where: Base-Base interactions energy: -463.601 where: short stacking energy: -201.840 Base-Backbone interact. energy: 0.866 local terms energy: -241.529018 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -57.131 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -57.966 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: 271 Temperature: 1.200000 Total energy: -547.121526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.121526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.121526 (E_RNA) where: Base-Base interactions energy: -329.459 where: short stacking energy: -172.008 Base-Backbone interact. energy: -2.089 local terms energy: -215.573670 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -458.314906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.314906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.314906 (E_RNA) where: Base-Base interactions energy: -241.646 where: short stacking energy: -124.410 Base-Backbone interact. energy: -0.121 local terms energy: -216.547520 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -254.605012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.605012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.605012 (E_RNA) where: Base-Base interactions energy: -76.454 where: short stacking energy: -74.198 Base-Backbone interact. energy: -0.895 local terms energy: -177.256370 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -246.446626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.446626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.446626 (E_RNA) where: Base-Base interactions energy: -82.479 where: short stacking energy: -77.727 Base-Backbone interact. energy: 1.328 local terms energy: -165.295380 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: 0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -959.613917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.613917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.613917 (E_RNA) where: Base-Base interactions energy: -654.770 where: short stacking energy: -281.269 Base-Backbone interact. energy: -1.083 local terms energy: -303.760422 where: bonds (distance) C4'-P energy: -63.523 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -67.184 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -80.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -915.941839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.941839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.941839 (E_RNA) where: Base-Base interactions energy: -613.123 where: short stacking energy: -266.005 Base-Backbone interact. energy: -0.880 local terms energy: -301.938621 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -78.537 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: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -874.231706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.231706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.231706 (E_RNA) where: Base-Base interactions energy: -595.645 where: short stacking energy: -256.594 Base-Backbone interact. energy: -2.382 local terms energy: -276.204667 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -76.865 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: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -734.424414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.424414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.424414 (E_RNA) where: Base-Base interactions energy: -459.028 where: short stacking energy: -209.538 Base-Backbone interact. energy: -1.759 local terms energy: -273.637449 where: bonds (distance) C4'-P energy: -56.871 bonds (distance) P-C4' energy: -62.657 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -42.229 tors. eta vs tors. theta energy: -49.045 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: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -715.757759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.757759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.757759 (E_RNA) where: Base-Base interactions energy: -471.821 where: short stacking energy: -211.427 Base-Backbone interact. energy: -0.343 local terms energy: -243.594204 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -53.132 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: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -702.538688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.538688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.538688 (E_RNA) where: Base-Base interactions energy: -468.189 where: short stacking energy: -219.508 Base-Backbone interact. energy: 1.954 local terms energy: -236.303903 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -62.185 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: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -508.355511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.355511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.355511 (E_RNA) where: Base-Base interactions energy: -305.190 where: short stacking energy: -150.110 Base-Backbone interact. energy: 1.150 local terms energy: -204.314959 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -398.679809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.679809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.679809 (E_RNA) where: Base-Base interactions energy: -209.836 where: short stacking energy: -121.268 Base-Backbone interact. energy: 5.298 local terms energy: -194.142064 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -241.756868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.756868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.756868 (E_RNA) where: Base-Base interactions energy: -88.510 where: short stacking energy: -58.350 Base-Backbone interact. energy: 0.841 local terms energy: -154.088039 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: 5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -249.150728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.150728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.150728 (E_RNA) where: Base-Base interactions energy: -92.610 where: short stacking energy: -63.264 Base-Backbone interact. energy: 0.152 local terms energy: -156.692478 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: 9.051 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: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -948.470778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.470778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.470778 (E_RNA) where: Base-Base interactions energy: -645.441 where: short stacking energy: -290.241 Base-Backbone interact. energy: -1.843 local terms energy: -301.186902 where: bonds (distance) C4'-P energy: -61.139 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -49.754 tors. eta vs tors. theta energy: -85.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -914.376194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.376194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.376194 (E_RNA) where: Base-Base interactions energy: -609.611 where: short stacking energy: -263.582 Base-Backbone interact. energy: -1.320 local terms energy: -303.445879 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -59.705 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -85.091 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: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -852.750312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.750312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.750312 (E_RNA) where: Base-Base interactions energy: -575.872 where: short stacking energy: -257.884 Base-Backbone interact. energy: 0.918 local terms energy: -277.796171 where: bonds (distance) C4'-P energy: -59.532 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -63.762 flat angles P-C4'-P energy: -43.499 tors. eta vs tors. theta energy: -58.881 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: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -754.787434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.787434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.787434 (E_RNA) where: Base-Base interactions energy: -492.379 where: short stacking energy: -239.156 Base-Backbone interact. energy: 1.193 local terms energy: -263.601622 where: bonds (distance) C4'-P energy: -55.694 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -62.865 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: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -735.348597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.348597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.348597 (E_RNA) where: Base-Base interactions energy: -478.610 where: short stacking energy: -215.268 Base-Backbone interact. energy: -1.298 local terms energy: -255.440110 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -58.633 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -58.849 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: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -688.485163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.485163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.485163 (E_RNA) where: Base-Base interactions energy: -440.880 where: short stacking energy: -196.973 Base-Backbone interact. energy: -1.203 local terms energy: -246.402747 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -54.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -481.884562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.884562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.884562 (E_RNA) where: Base-Base interactions energy: -284.828 where: short stacking energy: -138.830 Base-Backbone interact. energy: -1.364 local terms energy: -195.693234 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -399.679338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.679338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.679338 (E_RNA) where: Base-Base interactions energy: -211.790 where: short stacking energy: -130.242 Base-Backbone interact. energy: -1.872 local terms energy: -186.017720 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -2.982 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: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -281.573803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.573803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.573803 (E_RNA) where: Base-Base interactions energy: -121.106 where: short stacking energy: -81.800 Base-Backbone interact. energy: 0.580 local terms energy: -161.048368 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: 2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -232.083853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.083853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.083853 (E_RNA) where: Base-Base interactions energy: -90.136 where: short stacking energy: -63.590 Base-Backbone interact. energy: 0.531 local terms energy: -142.478576 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: 1.798 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: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -943.311223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.311223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.311223 (E_RNA) where: Base-Base interactions energy: -640.708 where: short stacking energy: -278.301 Base-Backbone interact. energy: -0.392 local terms energy: -302.210388 where: bonds (distance) C4'-P energy: -57.863 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -43.735 tors. eta vs tors. theta energy: -85.376 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: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -915.829685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.829685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.829685 (E_RNA) where: Base-Base interactions energy: -625.867 where: short stacking energy: -278.979 Base-Backbone interact. energy: -0.131 local terms energy: -289.831510 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -82.572 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: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -813.408131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.408131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.408131 (E_RNA) where: Base-Base interactions energy: -524.060 where: short stacking energy: -233.957 Base-Backbone interact. energy: -0.132 local terms energy: -289.216063 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -64.480 flat angles C4'-P-C4' energy: -68.294 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -62.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -758.575782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.575782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.575782 (E_RNA) where: Base-Base interactions energy: -485.176 where: short stacking energy: -237.295 Base-Backbone interact. energy: -0.396 local terms energy: -273.003292 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -61.645 flat angles P-C4'-P energy: -47.816 tors. eta vs tors. theta energy: -61.854 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: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -725.627149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.627149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.627149 (E_RNA) where: Base-Base interactions energy: -467.054 where: short stacking energy: -215.563 Base-Backbone interact. energy: -0.152 local terms energy: -258.421081 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -58.127 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: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -684.731762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.731762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.731762 (E_RNA) where: Base-Base interactions energy: -446.094 where: short stacking energy: -206.028 Base-Backbone interact. energy: -0.465 local terms energy: -238.173358 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -62.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -462.192406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.192406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.192406 (E_RNA) where: Base-Base interactions energy: -255.887 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.251 local terms energy: -206.054857 where: bonds (distance) C4'-P energy: -60.690 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -29.554 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: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -417.695536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.695536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.695536 (E_RNA) where: Base-Base interactions energy: -204.577 where: short stacking energy: -113.459 Base-Backbone interact. energy: -1.023 local terms energy: -212.094864 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -264.894146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.894146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.894146 (E_RNA) where: Base-Base interactions energy: -101.911 where: short stacking energy: -72.279 Base-Backbone interact. energy: -2.135 local terms energy: -160.847701 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: 9.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -268.425440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.425440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.425440 (E_RNA) where: Base-Base interactions energy: -105.033 where: short stacking energy: -86.645 Base-Backbone interact. energy: 0.320 local terms energy: -163.712131 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -3.705 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -968.522861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.522861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.522861 (E_RNA) where: Base-Base interactions energy: -662.275 where: short stacking energy: -299.575 Base-Backbone interact. energy: -1.404 local terms energy: -304.843759 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -55.629 flat angles C4'-P-C4' energy: -64.310 flat angles P-C4'-P energy: -50.752 tors. eta vs tors. theta energy: -80.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -930.218499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.218499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.218499 (E_RNA) where: Base-Base interactions energy: -639.564 where: short stacking energy: -272.652 Base-Backbone interact. energy: -1.038 local terms energy: -289.616798 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -56.922 flat angles C4'-P-C4' energy: -64.482 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -820.503520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.503520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.503520 (E_RNA) where: Base-Base interactions energy: -542.734 where: short stacking energy: -230.260 Base-Backbone interact. energy: -2.143 local terms energy: -275.626305 where: bonds (distance) C4'-P energy: -54.904 bonds (distance) P-C4' energy: -60.244 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -64.145 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: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -764.764034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.764034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.764034 (E_RNA) where: Base-Base interactions energy: -501.890 where: short stacking energy: -234.830 Base-Backbone interact. energy: 0.286 local terms energy: -263.159759 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -70.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -747.966233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.966233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.966233 (E_RNA) where: Base-Base interactions energy: -491.523 where: short stacking energy: -207.826 Base-Backbone interact. energy: -1.518 local terms energy: -254.925008 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -63.197 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -50.929 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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -680.570530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.570530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.570530 (E_RNA) where: Base-Base interactions energy: -457.089 where: short stacking energy: -200.262 Base-Backbone interact. energy: 1.002 local terms energy: -224.483114 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -57.118 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -49.586 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: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -479.417391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.417391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.417391 (E_RNA) where: Base-Base interactions energy: -260.768 where: short stacking energy: -125.220 Base-Backbone interact. energy: -0.315 local terms energy: -218.334782 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -68.426 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -399.723188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.723188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.723188 (E_RNA) where: Base-Base interactions energy: -211.105 where: short stacking energy: -101.480 Base-Backbone interact. energy: -0.803 local terms energy: -187.815424 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -14.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -257.278040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.278040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.278040 (E_RNA) where: Base-Base interactions energy: -111.430 where: short stacking energy: -76.462 Base-Backbone interact. energy: -1.549 local terms energy: -144.298971 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -241.847683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.847683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.847683 (E_RNA) where: Base-Base interactions energy: -72.382 where: short stacking energy: -63.411 Base-Backbone interact. energy: -2.884 local terms energy: -166.581623 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: 7.513 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: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -979.210234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.210234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.210234 (E_RNA) where: Base-Base interactions energy: -667.193 where: short stacking energy: -290.079 Base-Backbone interact. energy: -1.258 local terms energy: -310.758624 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -59.324 flat angles C4'-P-C4' energy: -68.226 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -80.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -917.509309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.509309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.509309 (E_RNA) where: Base-Base interactions energy: -622.351 where: short stacking energy: -263.305 Base-Backbone interact. energy: -2.168 local terms energy: -292.990882 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -65.521 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -78.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -816.520119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.520119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.520119 (E_RNA) where: Base-Base interactions energy: -547.405 where: short stacking energy: -233.783 Base-Backbone interact. energy: -1.111 local terms energy: -268.004281 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -54.990 flat angles C4'-P-C4' energy: -61.415 flat angles P-C4'-P energy: -49.761 tors. eta vs tors. theta energy: -52.933 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: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -744.255563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.255563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.255563 (E_RNA) where: Base-Base interactions energy: -485.932 where: short stacking energy: -226.340 Base-Backbone interact. energy: -0.378 local terms energy: -257.944945 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -59.431 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: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -768.517440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.517440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.517440 (E_RNA) where: Base-Base interactions energy: -496.419 where: short stacking energy: -218.904 Base-Backbone interact. energy: -0.696 local terms energy: -271.402914 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -59.715 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -59.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -678.883496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.883496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.883496 (E_RNA) where: Base-Base interactions energy: -446.998 where: short stacking energy: -193.474 Base-Backbone interact. energy: -1.305 local terms energy: -230.581374 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -45.750 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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -491.193406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.193406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.193406 (E_RNA) where: Base-Base interactions energy: -278.283 where: short stacking energy: -151.035 Base-Backbone interact. energy: -1.436 local terms energy: -211.474731 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -415.216972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.216972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.216972 (E_RNA) where: Base-Base interactions energy: -217.034 where: short stacking energy: -121.877 Base-Backbone interact. energy: 1.115 local terms energy: -199.297408 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -16.865 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: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -270.481352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.481352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.481352 (E_RNA) where: Base-Base interactions energy: -119.943 where: short stacking energy: -89.755 Base-Backbone interact. energy: -0.218 local terms energy: -150.320364 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: 8.224 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: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -239.730741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.730741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.730741 (E_RNA) where: Base-Base interactions energy: -73.791 where: short stacking energy: -58.286 Base-Backbone interact. energy: -0.651 local terms energy: -165.288864 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -5.428 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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -972.727229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.727229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.727229 (E_RNA) where: Base-Base interactions energy: -644.423 where: short stacking energy: -291.577 Base-Backbone interact. energy: -1.904 local terms energy: -326.399977 where: bonds (distance) C4'-P energy: -63.444 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -68.366 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -87.864 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -928.837494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.837494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.837494 (E_RNA) where: Base-Base interactions energy: -618.835 where: short stacking energy: -271.977 Base-Backbone interact. energy: 2.483 local terms energy: -312.485011 where: bonds (distance) C4'-P energy: -63.903 bonds (distance) P-C4' energy: -58.511 flat angles C4'-P-C4' energy: -63.490 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -85.321 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: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -837.581814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.581814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.581814 (E_RNA) where: Base-Base interactions energy: -553.996 where: short stacking energy: -256.135 Base-Backbone interact. energy: -0.904 local terms energy: -282.681803 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -63.761 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -65.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -757.519022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.519022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.519022 (E_RNA) where: Base-Base interactions energy: -495.183 where: short stacking energy: -232.067 Base-Backbone interact. energy: -1.898 local terms energy: -260.437249 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -56.859 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -62.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -721.767383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.767383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.767383 (E_RNA) where: Base-Base interactions energy: -472.205 where: short stacking energy: -180.441 Base-Backbone interact. energy: -1.800 local terms energy: -247.762491 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -53.343 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: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -665.775358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.775358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.775358 (E_RNA) where: Base-Base interactions energy: -437.709 where: short stacking energy: -187.853 Base-Backbone interact. energy: -0.842 local terms energy: -227.224134 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -502.847768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.847768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.847768 (E_RNA) where: Base-Base interactions energy: -300.860 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.698 local terms energy: -201.290057 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -37.737 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: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -392.593366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.593366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.593366 (E_RNA) where: Base-Base interactions energy: -209.544 where: short stacking energy: -116.786 Base-Backbone interact. energy: -0.424 local terms energy: -182.624859 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -14.028 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: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -253.086629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.086629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.086629 (E_RNA) where: Base-Base interactions energy: -98.474 where: short stacking energy: -67.578 Base-Backbone interact. energy: -0.428 local terms energy: -154.184602 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: 3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -259.809999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.809999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.809999 (E_RNA) where: Base-Base interactions energy: -90.378 where: short stacking energy: -72.887 Base-Backbone interact. energy: -2.024 local terms energy: -167.407838 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -8.621 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: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -953.705700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.705700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.705700 (E_RNA) where: Base-Base interactions energy: -636.699 where: short stacking energy: -290.983 Base-Backbone interact. energy: -1.953 local terms energy: -315.053332 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -63.249 flat angles C4'-P-C4' energy: -68.601 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -84.984 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: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -925.538465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.538465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.538465 (E_RNA) where: Base-Base interactions energy: -621.011 where: short stacking energy: -282.856 Base-Backbone interact. energy: -0.608 local terms energy: -303.919298 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -85.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -818.058037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.058037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.058037 (E_RNA) where: Base-Base interactions energy: -551.359 where: short stacking energy: -233.131 Base-Backbone interact. energy: -1.377 local terms energy: -265.321772 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -57.359 flat angles C4'-P-C4' energy: -64.170 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -61.627 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: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -759.024716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.024716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.024716 (E_RNA) where: Base-Base interactions energy: -498.802 where: short stacking energy: -217.010 Base-Backbone interact. energy: -3.235 local terms energy: -256.988073 where: bonds (distance) C4'-P energy: -58.473 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -29.511 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: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -673.983696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.983696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.983696 (E_RNA) where: Base-Base interactions energy: -430.050 where: short stacking energy: -202.830 Base-Backbone interact. energy: 0.420 local terms energy: -244.353125 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -60.207 flat angles C4'-P-C4' energy: -66.954 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -709.369013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.369013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.369013 (E_RNA) where: Base-Base interactions energy: -457.156 where: short stacking energy: -197.456 Base-Backbone interact. energy: 1.040 local terms energy: -253.252992 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -67.548 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -50.318 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: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -555.070443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.070443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.070443 (E_RNA) where: Base-Base interactions energy: -332.531 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.538 local terms energy: -222.001288 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -50.210 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: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -425.044315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.044315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.044315 (E_RNA) where: Base-Base interactions energy: -220.671 where: short stacking energy: -136.249 Base-Backbone interact. energy: 2.061 local terms energy: -206.434198 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -25.498 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: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -240.808346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.808346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.808346 (E_RNA) where: Base-Base interactions energy: -89.818 where: short stacking energy: -69.178 Base-Backbone interact. energy: -1.140 local terms energy: -149.850462 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: 9.349 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: 278 Temperature: 1.350000 Total energy: -235.863181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.863181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.863181 (E_RNA) where: Base-Base interactions energy: -79.527 where: short stacking energy: -73.122 Base-Backbone interact. energy: -1.142 local terms energy: -155.193656 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: 3.504 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: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -950.930655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.930655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.930655 (E_RNA) where: Base-Base interactions energy: -640.684 where: short stacking energy: -293.045 Base-Backbone interact. energy: -0.482 local terms energy: -309.764228 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -67.295 flat angles P-C4'-P energy: -47.491 tors. eta vs tors. theta energy: -82.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -940.592645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.592645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.592645 (E_RNA) where: Base-Base interactions energy: -620.404 where: short stacking energy: -288.376 Base-Backbone interact. energy: 0.341 local terms energy: -320.529764 where: bonds (distance) C4'-P energy: -63.840 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -51.023 tors. eta vs tors. theta energy: -88.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -817.982898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.982898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.982898 (E_RNA) where: Base-Base interactions energy: -543.433 where: short stacking energy: -241.389 Base-Backbone interact. energy: 3.258 local terms energy: -277.808099 where: bonds (distance) C4'-P energy: -56.893 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -68.757 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: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -791.541207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.541207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.541207 (E_RNA) where: Base-Base interactions energy: -522.440 where: short stacking energy: -219.969 Base-Backbone interact. energy: -0.920 local terms energy: -268.180863 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -45.083 tors. eta vs tors. theta energy: -64.903 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: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -700.907777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.907777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.907777 (E_RNA) where: Base-Base interactions energy: -455.111 where: short stacking energy: -206.236 Base-Backbone interact. energy: -1.280 local terms energy: -244.516539 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -59.068 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -40.465 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: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -687.653561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.653561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.653561 (E_RNA) where: Base-Base interactions energy: -446.699 where: short stacking energy: -204.711 Base-Backbone interact. energy: -0.524 local terms energy: -240.430953 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -545.295109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.295109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.295109 (E_RNA) where: Base-Base interactions energy: -318.398 where: short stacking energy: -140.878 Base-Backbone interact. energy: -3.453 local terms energy: -223.444367 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -401.350829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.350829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.350829 (E_RNA) where: Base-Base interactions energy: -215.506 where: short stacking energy: -136.912 Base-Backbone interact. energy: -1.187 local terms energy: -184.658539 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -264.105653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.105653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.105653 (E_RNA) where: Base-Base interactions energy: -102.369 where: short stacking energy: -65.714 Base-Backbone interact. energy: -1.963 local terms energy: -159.773317 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: 15.749 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: 279 Temperature: 1.350000 Total energy: -244.957531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.957531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.957531 (E_RNA) where: Base-Base interactions energy: -75.413 where: short stacking energy: -75.389 Base-Backbone interact. energy: -0.746 local terms energy: -168.797757 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: 5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -967.805053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.805053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.805053 (E_RNA) where: Base-Base interactions energy: -643.027 where: short stacking energy: -287.399 Base-Backbone interact. energy: -1.800 local terms energy: -322.978593 where: bonds (distance) C4'-P energy: -65.625 bonds (distance) P-C4' energy: -59.088 flat angles C4'-P-C4' energy: -65.971 flat angles P-C4'-P energy: -48.208 tors. eta vs tors. theta energy: -84.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -934.040680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.040680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.040680 (E_RNA) where: Base-Base interactions energy: -616.897 where: short stacking energy: -279.798 Base-Backbone interact. energy: -0.879 local terms energy: -316.263822 where: bonds (distance) C4'-P energy: -73.631 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -86.649 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: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -844.129723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.129723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.129723 (E_RNA) where: Base-Base interactions energy: -575.848 where: short stacking energy: -211.700 Base-Backbone interact. energy: -2.563 local terms energy: -265.718766 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -60.514 flat angles C4'-P-C4' energy: -61.651 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -750.594462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.594462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.594462 (E_RNA) where: Base-Base interactions energy: -479.548 where: short stacking energy: -222.020 Base-Backbone interact. energy: 0.389 local terms energy: -271.435125 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -58.693 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: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -714.027984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.027984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.027984 (E_RNA) where: Base-Base interactions energy: -463.379 where: short stacking energy: -200.828 Base-Backbone interact. energy: -2.783 local terms energy: -247.865499 where: bonds (distance) C4'-P energy: -55.657 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -661.373396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.373396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.373396 (E_RNA) where: Base-Base interactions energy: -422.888 where: short stacking energy: -167.346 Base-Backbone interact. energy: 0.479 local terms energy: -238.964226 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -40.720 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: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -536.918588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.918588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.918588 (E_RNA) where: Base-Base interactions energy: -330.921 where: short stacking energy: -151.799 Base-Backbone interact. energy: -0.619 local terms energy: -205.377778 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -441.992766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.992766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.992766 (E_RNA) where: Base-Base interactions energy: -239.487 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.398 local terms energy: -202.107532 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -28.122 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -248.063709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.063709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.063709 (E_RNA) where: Base-Base interactions energy: -86.115 where: short stacking energy: -76.641 Base-Backbone interact. energy: -0.559 local terms energy: -161.389404 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: 6.042 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: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -270.788902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.788902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.788902 (E_RNA) where: Base-Base interactions energy: -92.889 where: short stacking energy: -86.900 Base-Backbone interact. energy: -1.404 local terms energy: -176.496164 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -61.134 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: 3.352 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: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -947.809033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.809033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.809033 (E_RNA) where: Base-Base interactions energy: -642.314 where: short stacking energy: -293.111 Base-Backbone interact. energy: 0.228 local terms energy: -305.722921 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -70.154 flat angles P-C4'-P energy: -46.869 tors. eta vs tors. theta energy: -82.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -929.348886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.348886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.348886 (E_RNA) where: Base-Base interactions energy: -627.375 where: short stacking energy: -270.240 Base-Backbone interact. energy: 0.434 local terms energy: -302.408119 where: bonds (distance) C4'-P energy: -58.658 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -66.240 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -85.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -819.719708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.719708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.719708 (E_RNA) where: Base-Base interactions energy: -550.903 where: short stacking energy: -219.999 Base-Backbone interact. energy: -1.223 local terms energy: -267.593360 where: bonds (distance) C4'-P energy: -60.380 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -62.583 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -55.970 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: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -735.205411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.205411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.205411 (E_RNA) where: Base-Base interactions energy: -470.337 where: short stacking energy: -218.142 Base-Backbone interact. energy: -1.425 local terms energy: -263.442991 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -41.694 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: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -741.732319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.732319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.732319 (E_RNA) where: Base-Base interactions energy: -486.091 where: short stacking energy: -225.013 Base-Backbone interact. energy: -0.071 local terms energy: -255.570449 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -61.378 flat angles P-C4'-P energy: -30.150 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: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -659.781807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.781807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.781807 (E_RNA) where: Base-Base interactions energy: -417.076 where: short stacking energy: -180.204 Base-Backbone interact. energy: 1.130 local terms energy: -243.835573 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -62.929 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -35.486 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: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -501.486728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.486728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.486728 (E_RNA) where: Base-Base interactions energy: -299.296 where: short stacking energy: -151.205 Base-Backbone interact. energy: 1.366 local terms energy: -203.557458 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -433.923115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.923115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.923115 (E_RNA) where: Base-Base interactions energy: -233.071 where: short stacking energy: -117.466 Base-Backbone interact. energy: 0.126 local terms energy: -200.978142 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -285.721192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.721192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.721192 (E_RNA) where: Base-Base interactions energy: -105.167 where: short stacking energy: -95.832 Base-Backbone interact. energy: -1.164 local terms energy: -179.390265 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -1.534 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: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -242.438753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.438753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.438753 (E_RNA) where: Base-Base interactions energy: -83.937 where: short stacking energy: -42.475 Base-Backbone interact. energy: -1.192 local terms energy: -157.310120 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: 11.292 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -972.814825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.814825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.814825 (E_RNA) where: Base-Base interactions energy: -654.160 where: short stacking energy: -307.127 Base-Backbone interact. energy: -2.922 local terms energy: -315.732440 where: bonds (distance) C4'-P energy: -58.501 bonds (distance) P-C4' energy: -56.463 flat angles C4'-P-C4' energy: -66.593 flat angles P-C4'-P energy: -45.544 tors. eta vs tors. theta energy: -88.631 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: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -940.227893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.227893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.227893 (E_RNA) where: Base-Base interactions energy: -633.839 where: short stacking energy: -276.069 Base-Backbone interact. energy: -1.681 local terms energy: -304.708204 where: bonds (distance) C4'-P energy: -53.513 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -62.334 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -86.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -818.248178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.248178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.248178 (E_RNA) where: Base-Base interactions energy: -544.995 where: short stacking energy: -232.495 Base-Backbone interact. energy: 3.542 local terms energy: -276.794999 where: bonds (distance) C4'-P energy: -61.772 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -65.709 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -782.117500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.117500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.117500 (E_RNA) where: Base-Base interactions energy: -496.448 where: short stacking energy: -244.971 Base-Backbone interact. energy: 0.087 local terms energy: -285.756720 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -58.685 flat angles C4'-P-C4' energy: -64.229 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -69.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -746.379795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.379795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.379795 (E_RNA) where: Base-Base interactions energy: -495.091 where: short stacking energy: -211.487 Base-Backbone interact. energy: 0.829 local terms energy: -252.117891 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -56.971 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -694.100007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.100007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.100007 (E_RNA) where: Base-Base interactions energy: -452.513 where: short stacking energy: -197.653 Base-Backbone interact. energy: -1.435 local terms energy: -240.151321 where: bonds (distance) C4'-P energy: -56.025 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -51.032 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: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -460.979516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.979516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.979516 (E_RNA) where: Base-Base interactions energy: -264.041 where: short stacking energy: -148.277 Base-Backbone interact. energy: -1.462 local terms energy: -195.477143 where: bonds (distance) C4'-P energy: -50.105 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -442.744648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.744648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.744648 (E_RNA) where: Base-Base interactions energy: -231.417 where: short stacking energy: -121.295 Base-Backbone interact. energy: -0.175 local terms energy: -211.152217 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -283.473355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.473355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.473355 (E_RNA) where: Base-Base interactions energy: -99.418 where: short stacking energy: -89.971 Base-Backbone interact. energy: -0.640 local terms energy: -183.415334 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -55.649 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -298.252763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.252763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.252763 (E_RNA) where: Base-Base interactions energy: -142.008 where: short stacking energy: -74.561 Base-Backbone interact. energy: 0.266 local terms energy: -156.511456 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -969.720544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.720544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.720544 (E_RNA) where: Base-Base interactions energy: -664.746 where: short stacking energy: -288.071 Base-Backbone interact. energy: -0.373 local terms energy: -304.601824 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -66.083 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -87.703 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: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -929.061475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.061475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.061475 (E_RNA) where: Base-Base interactions energy: -634.085 where: short stacking energy: -296.419 Base-Backbone interact. energy: -0.539 local terms energy: -294.437769 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -67.322 flat angles P-C4'-P energy: -36.168 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: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -834.932653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.932653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.932653 (E_RNA) where: Base-Base interactions energy: -565.458 where: short stacking energy: -247.365 Base-Backbone interact. energy: -1.815 local terms energy: -267.659823 where: bonds (distance) C4'-P energy: -56.189 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -64.488 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: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -787.207381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.207381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.207381 (E_RNA) where: Base-Base interactions energy: -520.784 where: short stacking energy: -238.316 Base-Backbone interact. energy: -0.859 local terms energy: -265.564592 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -67.907 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: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -744.711715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.711715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.711715 (E_RNA) where: Base-Base interactions energy: -503.935 where: short stacking energy: -196.148 Base-Backbone interact. energy: 4.876 local terms energy: -245.653404 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -689.441743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.441743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.441743 (E_RNA) where: Base-Base interactions energy: -440.486 where: short stacking energy: -202.773 Base-Backbone interact. energy: 0.013 local terms energy: -248.968744 where: bonds (distance) C4'-P energy: -57.856 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -53.485 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: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -486.529021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.529021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.529021 (E_RNA) where: Base-Base interactions energy: -283.072 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.750 local terms energy: -202.707426 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -32.028 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: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -472.635461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.635461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.635461 (E_RNA) where: Base-Base interactions energy: -289.905 where: short stacking energy: -139.652 Base-Backbone interact. energy: 2.138 local terms energy: -184.868844 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -272.071546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.071546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.071546 (E_RNA) where: Base-Base interactions energy: -100.150 where: short stacking energy: -79.945 Base-Backbone interact. energy: 1.630 local terms energy: -173.551443 where: bonds (distance) C4'-P energy: -54.648 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: 2.927 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -244.704935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.704935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.704935 (E_RNA) where: Base-Base interactions energy: -97.086 where: short stacking energy: -85.947 Base-Backbone interact. energy: -0.424 local terms energy: -147.194780 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -54.432 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -5.689 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: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -948.991154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.991154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.991154 (E_RNA) where: Base-Base interactions energy: -647.578 where: short stacking energy: -286.466 Base-Backbone interact. energy: 2.662 local terms energy: -304.075357 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -59.248 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -87.645 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: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -938.871368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.871368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.871368 (E_RNA) where: Base-Base interactions energy: -639.130 where: short stacking energy: -283.352 Base-Backbone interact. energy: -1.658 local terms energy: -298.083750 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -45.935 tors. eta vs tors. theta energy: -85.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -809.097821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.097821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.097821 (E_RNA) where: Base-Base interactions energy: -503.536 where: short stacking energy: -244.023 Base-Backbone interact. energy: -0.715 local terms energy: -304.846534 where: bonds (distance) C4'-P energy: -62.524 bonds (distance) P-C4' energy: -65.546 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -44.415 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: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -824.482511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.482511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.482511 (E_RNA) where: Base-Base interactions energy: -555.186 where: short stacking energy: -243.547 Base-Backbone interact. energy: -1.367 local terms energy: -267.929596 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -64.030 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -65.990 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: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -738.978639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.978639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.978639 (E_RNA) where: Base-Base interactions energy: -488.290 where: short stacking energy: -188.549 Base-Backbone interact. energy: 0.415 local terms energy: -251.103590 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -58.398 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -693.996491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.996491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.996491 (E_RNA) where: Base-Base interactions energy: -451.993 where: short stacking energy: -210.622 Base-Backbone interact. energy: -0.405 local terms energy: -241.598468 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -56.839 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: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -444.884933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.884933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.884933 (E_RNA) where: Base-Base interactions energy: -228.288 where: short stacking energy: -131.950 Base-Backbone interact. energy: 0.336 local terms energy: -216.932711 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -56.549 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -37.787 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: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -483.267136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.267136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.267136 (E_RNA) where: Base-Base interactions energy: -281.279 where: short stacking energy: -142.231 Base-Backbone interact. energy: -1.313 local terms energy: -200.675630 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -249.452126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.452126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.452126 (E_RNA) where: Base-Base interactions energy: -102.698 where: short stacking energy: -85.674 Base-Backbone interact. energy: 2.256 local terms energy: -149.010492 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: 1.642 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: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -241.101629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.101629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.101629 (E_RNA) where: Base-Base interactions energy: -76.899 where: short stacking energy: -65.786 Base-Backbone interact. energy: -1.606 local terms energy: -162.596549 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: 2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -972.950435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.950435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.950435 (E_RNA) where: Base-Base interactions energy: -652.682 where: short stacking energy: -287.796 Base-Backbone interact. energy: -0.693 local terms energy: -319.575015 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -64.928 flat angles C4'-P-C4' energy: -67.927 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -91.868 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: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -935.392469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.392469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.392469 (E_RNA) where: Base-Base interactions energy: -630.719 where: short stacking energy: -290.255 Base-Backbone interact. energy: -1.991 local terms energy: -302.682503 where: bonds (distance) C4'-P energy: -61.709 bonds (distance) P-C4' energy: -63.276 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -81.906 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: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -820.759568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.759568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.759568 (E_RNA) where: Base-Base interactions energy: -526.563 where: short stacking energy: -248.509 Base-Backbone interact. energy: -2.850 local terms energy: -291.347283 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -83.171 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: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -819.355228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.355228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.355228 (E_RNA) where: Base-Base interactions energy: -553.666 where: short stacking energy: -232.907 Base-Backbone interact. energy: -1.625 local terms energy: -264.064195 where: bonds (distance) C4'-P energy: -54.225 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -61.587 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: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -724.586403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.586403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.586403 (E_RNA) where: Base-Base interactions energy: -471.921 where: short stacking energy: -208.095 Base-Backbone interact. energy: -1.883 local terms energy: -250.782925 where: bonds (distance) C4'-P energy: -56.441 bonds (distance) P-C4' energy: -58.490 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -57.257 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: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -696.014450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.014450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.014450 (E_RNA) where: Base-Base interactions energy: -453.037 where: short stacking energy: -205.861 Base-Backbone interact. energy: -0.115 local terms energy: -242.862812 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -448.151950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.151950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.151950 (E_RNA) where: Base-Base interactions energy: -243.969 where: short stacking energy: -130.077 Base-Backbone interact. energy: 0.184 local terms energy: -204.367170 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -508.401947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.401947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.401947 (E_RNA) where: Base-Base interactions energy: -312.632 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.285 local terms energy: -195.485240 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -28.276 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: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -254.216897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.216897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.216897 (E_RNA) where: Base-Base interactions energy: -74.339 where: short stacking energy: -61.295 Base-Backbone interact. energy: 2.300 local terms energy: -182.177019 where: bonds (distance) C4'-P energy: -54.690 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -0.324 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: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -251.687843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.687843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.687843 (E_RNA) where: Base-Base interactions energy: -81.590 where: short stacking energy: -69.806 Base-Backbone interact. energy: 0.176 local terms energy: -170.273177 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -965.534328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.534328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.534328 (E_RNA) where: Base-Base interactions energy: -645.216 where: short stacking energy: -292.978 Base-Backbone interact. energy: -0.782 local terms energy: -319.535947 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -64.441 flat angles C4'-P-C4' energy: -65.664 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -89.967 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: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -953.502552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.502552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.502552 (E_RNA) where: Base-Base interactions energy: -644.399 where: short stacking energy: -291.999 Base-Backbone interact. energy: -1.168 local terms energy: -307.934923 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -65.353 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -88.776 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: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -832.949340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.949340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.949340 (E_RNA) where: Base-Base interactions energy: -539.455 where: short stacking energy: -248.716 Base-Backbone interact. energy: -0.559 local terms energy: -292.935422 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -65.812 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -74.102 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: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -807.394666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.394666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.394666 (E_RNA) where: Base-Base interactions energy: -522.999 where: short stacking energy: -224.332 Base-Backbone interact. energy: -1.821 local terms energy: -282.574569 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -44.997 tors. eta vs tors. theta energy: -65.331 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: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -717.502281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.502281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.502281 (E_RNA) where: Base-Base interactions energy: -470.625 where: short stacking energy: -211.016 Base-Backbone interact. energy: -0.844 local terms energy: -246.033598 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -61.413 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -701.737171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.737171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.737171 (E_RNA) where: Base-Base interactions energy: -462.892 where: short stacking energy: -197.809 Base-Backbone interact. energy: -0.036 local terms energy: -238.808779 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -529.329137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.329137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.329137 (E_RNA) where: Base-Base interactions energy: -318.559 where: short stacking energy: -171.456 Base-Backbone interact. energy: 2.772 local terms energy: -213.541837 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -40.925 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -396.740916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.740916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.740916 (E_RNA) where: Base-Base interactions energy: -212.896 where: short stacking energy: -118.989 Base-Backbone interact. energy: -0.610 local terms energy: -183.234611 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -30.275 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: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -268.163888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.163888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.163888 (E_RNA) where: Base-Base interactions energy: -106.213 where: short stacking energy: -72.888 Base-Backbone interact. energy: -0.892 local terms energy: -161.059584 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: 9.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -254.249843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.249843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.249843 (E_RNA) where: Base-Base interactions energy: -85.651 where: short stacking energy: -71.650 Base-Backbone interact. energy: 2.249 local terms energy: -170.847537 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -47.576 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: 0.134 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -981.070047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.070047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.070047 (E_RNA) where: Base-Base interactions energy: -649.162 where: short stacking energy: -310.424 Base-Backbone interact. energy: -1.622 local terms energy: -330.286004 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -66.708 flat angles P-C4'-P energy: -53.335 tors. eta vs tors. theta energy: -89.640 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: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -940.139001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.139001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.139001 (E_RNA) where: Base-Base interactions energy: -634.697 where: short stacking energy: -279.826 Base-Backbone interact. energy: -0.647 local terms energy: -304.795571 where: bonds (distance) C4'-P energy: -64.795 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -65.110 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -84.517 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: 287 Temperature: 1.000000 Total energy: -819.861235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.861235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.861235 (E_RNA) where: Base-Base interactions energy: -551.912 where: short stacking energy: -246.486 Base-Backbone interact. energy: -0.001 local terms energy: -267.947791 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -59.981 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -66.089 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: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -803.701700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.701700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.701700 (E_RNA) where: Base-Base interactions energy: -537.389 where: short stacking energy: -232.059 Base-Backbone interact. energy: -0.643 local terms energy: -265.669638 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -60.561 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: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -723.281268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.281268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.281268 (E_RNA) where: Base-Base interactions energy: -451.750 where: short stacking energy: -200.361 Base-Backbone interact. energy: -0.867 local terms energy: -270.664289 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -50.865 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: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -683.247789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.247789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.247789 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -195.397 Base-Backbone interact. energy: -1.511 local terms energy: -255.647301 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -57.091 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -538.753926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.753926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.753926 (E_RNA) where: Base-Base interactions energy: -324.854 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.905 local terms energy: -212.995685 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -379.563416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.563416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.563416 (E_RNA) where: Base-Base interactions energy: -184.617 where: short stacking energy: -109.103 Base-Backbone interact. energy: -1.739 local terms energy: -193.206804 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -16.471 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: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -249.020481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.020481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.020481 (E_RNA) where: Base-Base interactions energy: -84.096 where: short stacking energy: -78.339 Base-Backbone interact. energy: 2.710 local terms energy: -167.634792 where: bonds (distance) C4'-P energy: -56.034 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: 7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -230.050798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.050798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.050798 (E_RNA) where: Base-Base interactions energy: -85.026 where: short stacking energy: -79.729 Base-Backbone interact. energy: 0.081 local terms energy: -145.106100 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: 10.530 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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -967.491524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.491524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.491524 (E_RNA) where: Base-Base interactions energy: -647.256 where: short stacking energy: -294.962 Base-Backbone interact. energy: 0.936 local terms energy: -321.171246 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -61.058 flat angles C4'-P-C4' energy: -64.994 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -92.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -947.167717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.167717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.167717 (E_RNA) where: Base-Base interactions energy: -638.392 where: short stacking energy: -296.625 Base-Backbone interact. energy: 0.569 local terms energy: -309.344088 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -71.515 flat angles P-C4'-P energy: -43.875 tors. eta vs tors. theta energy: -86.939 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: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -842.986668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.986668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.986668 (E_RNA) where: Base-Base interactions energy: -570.819 where: short stacking energy: -251.867 Base-Backbone interact. energy: -0.692 local terms energy: -271.475638 where: bonds (distance) C4'-P energy: -56.417 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -61.719 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -62.852 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: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -766.580474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.580474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.580474 (E_RNA) where: Base-Base interactions energy: -509.355 where: short stacking energy: -223.844 Base-Backbone interact. energy: -1.318 local terms energy: -255.906882 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -65.476 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -59.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -715.572112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.572112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.572112 (E_RNA) where: Base-Base interactions energy: -477.374 where: short stacking energy: -209.402 Base-Backbone interact. energy: -0.514 local terms energy: -237.684771 where: bonds (distance) C4'-P energy: -53.688 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -42.516 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: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -689.633031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.633031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.633031 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -199.336 Base-Backbone interact. energy: -0.539 local terms energy: -251.552232 where: bonds (distance) C4'-P energy: -56.879 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -527.897807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.897807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.897807 (E_RNA) where: Base-Base interactions energy: -314.279 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.123 local terms energy: -213.495549 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -30.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -371.734423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.734423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.734423 (E_RNA) where: Base-Base interactions energy: -198.063 where: short stacking energy: -94.984 Base-Backbone interact. energy: 1.347 local terms energy: -175.018368 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -251.119220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.119220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.119220 (E_RNA) where: Base-Base interactions energy: -96.219 where: short stacking energy: -70.509 Base-Backbone interact. energy: 0.330 local terms energy: -155.230239 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: 13.369 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: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -242.023546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.023546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.023546 (E_RNA) where: Base-Base interactions energy: -86.842 where: short stacking energy: -82.773 Base-Backbone interact. energy: 0.400 local terms energy: -155.581296 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -2.771 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: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -961.941585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.941585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.941585 (E_RNA) where: Base-Base interactions energy: -645.765 where: short stacking energy: -289.619 Base-Backbone interact. energy: -0.272 local terms energy: -315.903749 where: bonds (distance) C4'-P energy: -60.803 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -49.350 tors. eta vs tors. theta energy: -89.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -949.104205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.104205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.104205 (E_RNA) where: Base-Base interactions energy: -639.194 where: short stacking energy: -292.309 Base-Backbone interact. energy: -0.965 local terms energy: -308.944734 where: bonds (distance) C4'-P energy: -59.905 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -69.294 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -88.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -830.855874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.855874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.855874 (E_RNA) where: Base-Base interactions energy: -565.068 where: short stacking energy: -250.842 Base-Backbone interact. energy: -1.363 local terms energy: -264.424558 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -42.910 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: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -743.461189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.461189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.461189 (E_RNA) where: Base-Base interactions energy: -493.397 where: short stacking energy: -204.823 Base-Backbone interact. energy: -0.634 local terms energy: -249.430563 where: bonds (distance) C4'-P energy: -58.883 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -717.967408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.967408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.967408 (E_RNA) where: Base-Base interactions energy: -458.823 where: short stacking energy: -203.859 Base-Backbone interact. energy: -3.246 local terms energy: -255.898625 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -705.698596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.698596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.698596 (E_RNA) where: Base-Base interactions energy: -455.489 where: short stacking energy: -224.837 Base-Backbone interact. energy: -1.062 local terms energy: -249.148321 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -56.050 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -60.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -542.850879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.850879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.850879 (E_RNA) where: Base-Base interactions energy: -305.292 where: short stacking energy: -154.357 Base-Backbone interact. energy: -1.610 local terms energy: -235.948858 where: bonds (distance) C4'-P energy: -59.352 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -346.167130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.167130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.167130 (E_RNA) where: Base-Base interactions energy: -162.093 where: short stacking energy: -86.997 Base-Backbone interact. energy: -1.901 local terms energy: -182.173499 where: bonds (distance) C4'-P energy: -57.150 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -285.487452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.487452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.487452 (E_RNA) where: Base-Base interactions energy: -132.520 where: short stacking energy: -77.351 Base-Backbone interact. energy: 1.470 local terms energy: -154.437530 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: 8.578 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: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -248.487946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.487946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.487946 (E_RNA) where: Base-Base interactions energy: -83.072 where: short stacking energy: -79.576 Base-Backbone interact. energy: -1.223 local terms energy: -164.193565 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -0.697 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: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -966.601104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.601104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.601104 (E_RNA) where: Base-Base interactions energy: -651.447 where: short stacking energy: -302.040 Base-Backbone interact. energy: -1.337 local terms energy: -313.816797 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -62.214 flat angles C4'-P-C4' energy: -66.537 flat angles P-C4'-P energy: -47.131 tors. eta vs tors. theta energy: -89.340 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: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -938.661357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.661357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.661357 (E_RNA) where: Base-Base interactions energy: -648.433 where: short stacking energy: -290.288 Base-Backbone interact. energy: -0.291 local terms energy: -289.937220 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -44.212 tors. eta vs tors. theta energy: -87.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -830.025002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.025002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.025002 (E_RNA) where: Base-Base interactions energy: -563.439 where: short stacking energy: -245.212 Base-Backbone interact. energy: -2.008 local terms energy: -264.577946 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -64.968 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: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -746.611579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.611579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.611579 (E_RNA) where: Base-Base interactions energy: -490.265 where: short stacking energy: -224.949 Base-Backbone interact. energy: 0.117 local terms energy: -256.463685 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -55.910 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: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -730.009428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.009428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.009428 (E_RNA) where: Base-Base interactions energy: -473.105 where: short stacking energy: -211.184 Base-Backbone interact. energy: 1.515 local terms energy: -258.420244 where: bonds (distance) C4'-P energy: -59.681 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -63.578 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -687.701620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.701620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.701620 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -191.393 Base-Backbone interact. energy: -1.662 local terms energy: -249.925674 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -63.826 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -47.001 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -522.204654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.204654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.204654 (E_RNA) where: Base-Base interactions energy: -292.318 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.228 local terms energy: -229.658250 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -58.975 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -34.297 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: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -355.645291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.645291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.645291 (E_RNA) where: Base-Base interactions energy: -191.951 where: short stacking energy: -110.916 Base-Backbone interact. energy: 0.812 local terms energy: -164.506292 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -16.042 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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -319.232674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.232674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.232674 (E_RNA) where: Base-Base interactions energy: -112.611 where: short stacking energy: -71.688 Base-Backbone interact. energy: -1.365 local terms energy: -205.256917 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -241.789984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.789984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.789984 (E_RNA) where: Base-Base interactions energy: -95.139 where: short stacking energy: -90.670 Base-Backbone interact. energy: 7.493 local terms energy: -154.143294 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: 1.610 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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -966.984574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.984574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.984574 (E_RNA) where: Base-Base interactions energy: -650.918 where: short stacking energy: -300.553 Base-Backbone interact. energy: -2.909 local terms energy: -313.157465 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -63.672 flat angles C4'-P-C4' energy: -65.493 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -86.949 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: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -938.983016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.983016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.983016 (E_RNA) where: Base-Base interactions energy: -645.021 where: short stacking energy: -286.197 Base-Backbone interact. energy: 0.870 local terms energy: -294.831929 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -62.746 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -91.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -854.612939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.612939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.612939 (E_RNA) where: Base-Base interactions energy: -568.368 where: short stacking energy: -248.589 Base-Backbone interact. energy: 5.614 local terms energy: -291.858715 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -46.091 tors. eta vs tors. theta energy: -73.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -796.120286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.120286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.120286 (E_RNA) where: Base-Base interactions energy: -504.356 where: short stacking energy: -232.481 Base-Backbone interact. energy: 0.417 local terms energy: -292.182125 where: bonds (distance) C4'-P energy: -54.885 bonds (distance) P-C4' energy: -62.212 flat angles C4'-P-C4' energy: -67.174 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -68.573 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: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -721.174423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.174423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.174423 (E_RNA) where: Base-Base interactions energy: -453.111 where: short stacking energy: -213.288 Base-Backbone interact. energy: -0.392 local terms energy: -267.670475 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -47.078 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: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -720.668959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.668959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.668959 (E_RNA) where: Base-Base interactions energy: -461.006 where: short stacking energy: -205.196 Base-Backbone interact. energy: 0.535 local terms energy: -260.197353 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -62.296 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -63.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -526.389984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.389984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.389984 (E_RNA) where: Base-Base interactions energy: -323.488 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.797 local terms energy: -202.104583 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -59.999 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -383.021334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.021334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.021334 (E_RNA) where: Base-Base interactions energy: -202.447 where: short stacking energy: -122.015 Base-Backbone interact. energy: -1.782 local terms energy: -178.792956 where: bonds (distance) C4'-P energy: -57.282 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -21.196 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: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -271.497126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.497126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.497126 (E_RNA) where: Base-Base interactions energy: -114.017 where: short stacking energy: -88.545 Base-Backbone interact. energy: 0.957 local terms energy: -158.436384 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -12.287 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: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -239.314059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.314059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.314059 (E_RNA) where: Base-Base interactions energy: -82.492 where: short stacking energy: -79.551 Base-Backbone interact. energy: -0.626 local terms energy: -156.195224 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -966.729879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.729879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.729879 (E_RNA) where: Base-Base interactions energy: -669.516 where: short stacking energy: -285.606 Base-Backbone interact. energy: 0.097 local terms energy: -297.310423 where: bonds (distance) C4'-P energy: -57.237 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -86.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -943.726380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.726380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.726380 (E_RNA) where: Base-Base interactions energy: -625.636 where: short stacking energy: -295.569 Base-Backbone interact. energy: -2.505 local terms energy: -315.585537 where: bonds (distance) C4'-P energy: -62.301 bonds (distance) P-C4' energy: -57.607 flat angles C4'-P-C4' energy: -63.694 flat angles P-C4'-P energy: -46.197 tors. eta vs tors. theta energy: -85.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -809.179897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.179897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.179897 (E_RNA) where: Base-Base interactions energy: -529.104 where: short stacking energy: -258.659 Base-Backbone interact. energy: -0.728 local terms energy: -279.348146 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -58.818 flat angles C4'-P-C4' energy: -63.301 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -70.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -820.803654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.803654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.803654 (E_RNA) where: Base-Base interactions energy: -532.445 where: short stacking energy: -233.977 Base-Backbone interact. energy: -1.630 local terms energy: -286.728288 where: bonds (distance) C4'-P energy: -58.234 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -47.443 tors. eta vs tors. theta energy: -67.837 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: 292 Temperature: 1.100000 Total energy: -710.230965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.230965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.230965 (E_RNA) where: Base-Base interactions energy: -455.154 where: short stacking energy: -199.224 Base-Backbone interact. energy: -1.601 local terms energy: -253.475875 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -51.917 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: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -665.523587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.523587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.523587 (E_RNA) where: Base-Base interactions energy: -425.348 where: short stacking energy: -193.330 Base-Backbone interact. energy: 2.090 local terms energy: -242.265856 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -43.331 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: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -546.272725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.272725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.272725 (E_RNA) where: Base-Base interactions energy: -333.569 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.137 local terms energy: -212.567073 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -44.426 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: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -414.910892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.910892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.910892 (E_RNA) where: Base-Base interactions energy: -220.786 where: short stacking energy: -133.503 Base-Backbone interact. energy: 3.769 local terms energy: -197.893924 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -67.606 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -14.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -257.266377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.266377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.266377 (E_RNA) where: Base-Base interactions energy: -116.458 where: short stacking energy: -100.722 Base-Backbone interact. energy: 2.206 local terms energy: -143.014998 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -16.290 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: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -246.362882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.362882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.362882 (E_RNA) where: Base-Base interactions energy: -82.608 where: short stacking energy: -72.111 Base-Backbone interact. energy: 0.252 local terms energy: -164.006688 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: 6.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -951.860469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.860469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.860469 (E_RNA) where: Base-Base interactions energy: -637.709 where: short stacking energy: -288.786 Base-Backbone interact. energy: -0.750 local terms energy: -313.401290 where: bonds (distance) C4'-P energy: -63.628 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -67.318 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -83.807 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: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -915.247189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.247189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.247189 (E_RNA) where: Base-Base interactions energy: -612.898 where: short stacking energy: -289.341 Base-Backbone interact. energy: -0.227 local terms energy: -302.122693 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -63.896 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -81.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -794.265948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.265948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.265948 (E_RNA) where: Base-Base interactions energy: -527.138 where: short stacking energy: -219.251 Base-Backbone interact. energy: -0.934 local terms energy: -266.193809 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -64.659 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -813.235421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.235421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.235421 (E_RNA) where: Base-Base interactions energy: -554.773 where: short stacking energy: -237.610 Base-Backbone interact. energy: -2.070 local terms energy: -256.392497 where: bonds (distance) C4'-P energy: -54.357 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -58.430 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: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -718.658990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.658990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.658990 (E_RNA) where: Base-Base interactions energy: -455.427 where: short stacking energy: -202.812 Base-Backbone interact. energy: -1.271 local terms energy: -261.960817 where: bonds (distance) C4'-P energy: -56.279 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -43.677 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: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -693.632441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.632441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.632441 (E_RNA) where: Base-Base interactions energy: -428.285 where: short stacking energy: -212.952 Base-Backbone interact. energy: -1.150 local terms energy: -264.197172 where: bonds (distance) C4'-P energy: -54.793 bonds (distance) P-C4' energy: -63.109 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -58.624 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: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -536.180292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.180292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.180292 (E_RNA) where: Base-Base interactions energy: -336.820 where: short stacking energy: -142.524 Base-Backbone interact. energy: -0.657 local terms energy: -198.702983 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -30.536 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: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -433.779083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.779083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.779083 (E_RNA) where: Base-Base interactions energy: -244.880 where: short stacking energy: -120.327 Base-Backbone interact. energy: -0.572 local terms energy: -188.327741 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -285.106848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.106848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.106848 (E_RNA) where: Base-Base interactions energy: -102.246 where: short stacking energy: -95.986 Base-Backbone interact. energy: 0.433 local terms energy: -183.293137 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -10.767 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: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -336.345977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.345977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.345977 (E_RNA) where: Base-Base interactions energy: -160.204 where: short stacking energy: -84.892 Base-Backbone interact. energy: -0.404 local terms energy: -175.737410 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -10.291 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: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -968.430792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.430792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.430792 (E_RNA) where: Base-Base interactions energy: -643.681 where: short stacking energy: -300.095 Base-Backbone interact. energy: -0.538 local terms energy: -324.212292 where: bonds (distance) C4'-P energy: -56.564 bonds (distance) P-C4' energy: -63.548 flat angles C4'-P-C4' energy: -67.557 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -88.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -935.749299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.749299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.749299 (E_RNA) where: Base-Base interactions energy: -626.500 where: short stacking energy: -271.775 Base-Backbone interact. energy: 1.110 local terms energy: -310.359708 where: bonds (distance) C4'-P energy: -62.096 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -65.536 flat angles P-C4'-P energy: -45.648 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: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -865.228575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.228575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.228575 (E_RNA) where: Base-Base interactions energy: -570.519 where: short stacking energy: -267.114 Base-Backbone interact. energy: -1.036 local terms energy: -293.673239 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -59.903 flat angles C4'-P-C4' energy: -70.882 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -82.276 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: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -802.391007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.391007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.391007 (E_RNA) where: Base-Base interactions energy: -526.063 where: short stacking energy: -243.519 Base-Backbone interact. energy: -1.101 local terms energy: -275.227672 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -67.295 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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -725.272585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.272585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.272585 (E_RNA) where: Base-Base interactions energy: -475.134 where: short stacking energy: -206.984 Base-Backbone interact. energy: 1.200 local terms energy: -251.338719 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -59.963 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -55.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -678.988616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.988616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.988616 (E_RNA) where: Base-Base interactions energy: -449.953 where: short stacking energy: -217.687 Base-Backbone interact. energy: -0.802 local terms energy: -228.233707 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -475.338449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.338449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.338449 (E_RNA) where: Base-Base interactions energy: -292.430 where: short stacking energy: -144.152 Base-Backbone interact. energy: -0.991 local terms energy: -181.917345 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -25.296 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: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -481.939510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.939510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.939510 (E_RNA) where: Base-Base interactions energy: -278.685 where: short stacking energy: -150.114 Base-Backbone interact. energy: 2.706 local terms energy: -205.959828 where: bonds (distance) C4'-P energy: -55.872 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -361.362943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.362943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.362943 (E_RNA) where: Base-Base interactions energy: -199.996 where: short stacking energy: -119.182 Base-Backbone interact. energy: -0.953 local terms energy: -160.414029 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -12.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -248.820337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.820337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.820337 (E_RNA) where: Base-Base interactions energy: -105.647 where: short stacking energy: -65.117 Base-Backbone interact. energy: 0.803 local terms energy: -143.976927 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: 14.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -978.695010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.695010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.695010 (E_RNA) where: Base-Base interactions energy: -653.892 where: short stacking energy: -296.082 Base-Backbone interact. energy: -0.429 local terms energy: -324.374127 where: bonds (distance) C4'-P energy: -61.814 bonds (distance) P-C4' energy: -65.728 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -47.647 tors. eta vs tors. theta energy: -87.586 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: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -933.954964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.954964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.954964 (E_RNA) where: Base-Base interactions energy: -635.111 where: short stacking energy: -289.142 Base-Backbone interact. energy: -0.542 local terms energy: -298.301847 where: bonds (distance) C4'-P energy: -52.405 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -40.187 tors. eta vs tors. theta energy: -83.031 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: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -859.740533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.740533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.740533 (E_RNA) where: Base-Base interactions energy: -567.579 where: short stacking energy: -249.210 Base-Backbone interact. energy: -1.057 local terms energy: -291.104391 where: bonds (distance) C4'-P energy: -56.994 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -61.588 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -76.067 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: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -772.532795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.532795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.532795 (E_RNA) where: Base-Base interactions energy: -513.239 where: short stacking energy: -234.485 Base-Backbone interact. energy: -1.310 local terms energy: -257.983779 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -59.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -744.795915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.795915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.795915 (E_RNA) where: Base-Base interactions energy: -496.707 where: short stacking energy: -216.490 Base-Backbone interact. energy: 1.858 local terms energy: -249.946447 where: bonds (distance) C4'-P energy: -58.051 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -702.550997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.550997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.550997 (E_RNA) where: Base-Base interactions energy: -456.800 where: short stacking energy: -200.129 Base-Backbone interact. energy: -0.637 local terms energy: -245.113239 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -62.919 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: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -506.145605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.145605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.145605 (E_RNA) where: Base-Base interactions energy: -296.713 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.542 local terms energy: -208.890247 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -28.771 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: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -472.520220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.520220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.520220 (E_RNA) where: Base-Base interactions energy: -283.733 where: short stacking energy: -152.861 Base-Backbone interact. energy: 1.506 local terms energy: -190.293692 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -24.192 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: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -371.332573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.332573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.332573 (E_RNA) where: Base-Base interactions energy: -186.841 where: short stacking energy: -95.878 Base-Backbone interact. energy: 1.014 local terms energy: -185.505828 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: 0.970 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: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -264.992017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.992017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.992017 (E_RNA) where: Base-Base interactions energy: -99.090 where: short stacking energy: -83.165 Base-Backbone interact. energy: -1.363 local terms energy: -164.538982 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -961.550953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.550953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.550953 (E_RNA) where: Base-Base interactions energy: -637.132 where: short stacking energy: -285.363 Base-Backbone interact. energy: -0.818 local terms energy: -323.601215 where: bonds (distance) C4'-P energy: -59.543 bonds (distance) P-C4' energy: -58.876 flat angles C4'-P-C4' energy: -72.324 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -85.508 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: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -933.082539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.082539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.082539 (E_RNA) where: Base-Base interactions energy: -615.626 where: short stacking energy: -271.363 Base-Backbone interact. energy: -0.957 local terms energy: -316.499386 where: bonds (distance) C4'-P energy: -66.449 bonds (distance) P-C4' energy: -61.003 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -45.965 tors. eta vs tors. theta energy: -83.141 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: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -849.576420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.576420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.576420 (E_RNA) where: Base-Base interactions energy: -569.998 where: short stacking energy: -243.877 Base-Backbone interact. energy: -1.700 local terms energy: -277.878386 where: bonds (distance) C4'-P energy: -56.869 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -72.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -760.523071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.523071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.523071 (E_RNA) where: Base-Base interactions energy: -502.902 where: short stacking energy: -229.049 Base-Backbone interact. energy: -3.712 local terms energy: -253.909418 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -63.103 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -56.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -733.826540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.826540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.826540 (E_RNA) where: Base-Base interactions energy: -463.528 where: short stacking energy: -216.670 Base-Backbone interact. energy: -0.163 local terms energy: -270.135407 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -72.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -693.463326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.463326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.463326 (E_RNA) where: Base-Base interactions energy: -433.036 where: short stacking energy: -205.146 Base-Backbone interact. energy: -0.669 local terms energy: -259.758666 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -59.891 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -54.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -522.531651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.531651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.531651 (E_RNA) where: Base-Base interactions energy: -291.785 where: short stacking energy: -149.172 Base-Backbone interact. energy: -0.441 local terms energy: -230.305668 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -435.205355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.205355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.205355 (E_RNA) where: Base-Base interactions energy: -238.097 where: short stacking energy: -128.646 Base-Backbone interact. energy: -1.595 local terms energy: -195.513458 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -388.117001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.117001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.117001 (E_RNA) where: Base-Base interactions energy: -215.839 where: short stacking energy: -115.301 Base-Backbone interact. energy: -0.789 local terms energy: -171.488802 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -0.082 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: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -241.509353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.509353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.509353 (E_RNA) where: Base-Base interactions energy: -84.386 where: short stacking energy: -56.044 Base-Backbone interact. energy: -1.226 local terms energy: -155.897631 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -1.299 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: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -948.190269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.190269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.190269 (E_RNA) where: Base-Base interactions energy: -638.565 where: short stacking energy: -267.693 Base-Backbone interact. energy: -0.713 local terms energy: -308.912659 where: bonds (distance) C4'-P energy: -59.444 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -82.528 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: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -942.585355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.585355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.585355 (E_RNA) where: Base-Base interactions energy: -642.102 where: short stacking energy: -267.566 Base-Backbone interact. energy: 0.035 local terms energy: -300.519086 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -66.391 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -86.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -849.723627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.723627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.723627 (E_RNA) where: Base-Base interactions energy: -562.792 where: short stacking energy: -234.101 Base-Backbone interact. energy: -3.474 local terms energy: -283.458314 where: bonds (distance) C4'-P energy: -56.218 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -67.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -792.804997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.804997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.804997 (E_RNA) where: Base-Base interactions energy: -523.140 where: short stacking energy: -232.443 Base-Backbone interact. energy: -1.052 local terms energy: -268.612273 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -73.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -723.866903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.866903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.866903 (E_RNA) where: Base-Base interactions energy: -468.545 where: short stacking energy: -207.478 Base-Backbone interact. energy: -0.908 local terms energy: -254.413967 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -60.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -727.713509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.713509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.713509 (E_RNA) where: Base-Base interactions energy: -481.807 where: short stacking energy: -203.012 Base-Backbone interact. energy: -2.459 local terms energy: -243.446897 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -59.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -541.997517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.997517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.997517 (E_RNA) where: Base-Base interactions energy: -344.124 where: short stacking energy: -178.203 Base-Backbone interact. energy: 2.057 local terms energy: -199.929990 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -411.609206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.609206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.609206 (E_RNA) where: Base-Base interactions energy: -212.321 where: short stacking energy: -114.312 Base-Backbone interact. energy: 1.384 local terms energy: -200.672064 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -63.020 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -19.959 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: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -337.339696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.339696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.339696 (E_RNA) where: Base-Base interactions energy: -173.323 where: short stacking energy: -97.923 Base-Backbone interact. energy: -0.838 local terms energy: -163.178507 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: 2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -245.759573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.759573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.759573 (E_RNA) where: Base-Base interactions energy: -88.120 where: short stacking energy: -74.658 Base-Backbone interact. energy: 0.892 local terms energy: -158.531904 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: 5.346 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: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -935.847735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.847735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.847735 (E_RNA) where: Base-Base interactions energy: -620.236 where: short stacking energy: -268.997 Base-Backbone interact. energy: -0.604 local terms energy: -315.008195 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -65.467 flat angles C4'-P-C4' energy: -66.445 flat angles P-C4'-P energy: -48.811 tors. eta vs tors. theta energy: -78.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -926.147663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.147663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.147663 (E_RNA) where: Base-Base interactions energy: -632.428 where: short stacking energy: -277.234 Base-Backbone interact. energy: -0.568 local terms energy: -293.151898 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -65.472 flat angles P-C4'-P energy: -46.672 tors. eta vs tors. theta energy: -89.815 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -853.536780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.536780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.536780 (E_RNA) where: Base-Base interactions energy: -569.431 where: short stacking energy: -265.247 Base-Backbone interact. energy: -1.341 local terms energy: -282.764241 where: bonds (distance) C4'-P energy: -65.102 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -81.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -776.527191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.527191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.527191 (E_RNA) where: Base-Base interactions energy: -500.128 where: short stacking energy: -246.147 Base-Backbone interact. energy: 0.601 local terms energy: -277.000442 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -59.897 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -70.397 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: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -746.251275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.251275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.251275 (E_RNA) where: Base-Base interactions energy: -494.747 where: short stacking energy: -227.411 Base-Backbone interact. energy: -1.366 local terms energy: -250.138707 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -62.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -718.354745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.354745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.354745 (E_RNA) where: Base-Base interactions energy: -459.254 where: short stacking energy: -229.157 Base-Backbone interact. energy: 0.151 local terms energy: -259.251738 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -57.448 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -60.930 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: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -544.785365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.785365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.785365 (E_RNA) where: Base-Base interactions energy: -328.746 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.857 local terms energy: -215.182861 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -407.739730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.739730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.739730 (E_RNA) where: Base-Base interactions energy: -220.278 where: short stacking energy: -116.604 Base-Backbone interact. energy: -0.605 local terms energy: -186.857018 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -19.912 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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -268.618672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.618672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.618672 (E_RNA) where: Base-Base interactions energy: -102.738 where: short stacking energy: -93.232 Base-Backbone interact. energy: 0.791 local terms energy: -166.671638 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -13.437 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: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -228.551779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.551779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.551779 (E_RNA) where: Base-Base interactions energy: -78.229 where: short stacking energy: -71.919 Base-Backbone interact. energy: 3.129 local terms energy: -153.451633 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: 13.876 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: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -970.804746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.804746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.804746 (E_RNA) where: Base-Base interactions energy: -656.165 where: short stacking energy: -280.729 Base-Backbone interact. energy: -1.304 local terms energy: -313.335363 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -59.384 flat angles C4'-P-C4' energy: -62.496 flat angles P-C4'-P energy: -44.386 tors. eta vs tors. theta energy: -87.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -934.631566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.631566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.631566 (E_RNA) where: Base-Base interactions energy: -624.155 where: short stacking energy: -279.050 Base-Backbone interact. energy: -0.759 local terms energy: -309.717664 where: bonds (distance) C4'-P energy: -59.642 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -44.578 tors. eta vs tors. theta energy: -86.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -865.677747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.677747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.677747 (E_RNA) where: Base-Base interactions energy: -588.849 where: short stacking energy: -245.004 Base-Backbone interact. energy: -2.847 local terms energy: -273.981755 where: bonds (distance) C4'-P energy: -59.155 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -61.702 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -69.621 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: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -796.130074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.130074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.130074 (E_RNA) where: Base-Base interactions energy: -516.299 where: short stacking energy: -233.926 Base-Backbone interact. energy: -0.907 local terms energy: -278.924169 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -62.543 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -66.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -729.408547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.408547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.408547 (E_RNA) where: Base-Base interactions energy: -499.211 where: short stacking energy: -208.921 Base-Backbone interact. energy: 1.515 local terms energy: -231.712537 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -47.381 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: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -741.733849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.733849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.733849 (E_RNA) where: Base-Base interactions energy: -480.950 where: short stacking energy: -223.766 Base-Backbone interact. energy: -1.120 local terms energy: -259.663688 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -34.879 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: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -553.650596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.650596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.650596 (E_RNA) where: Base-Base interactions energy: -339.791 where: short stacking energy: -184.696 Base-Backbone interact. energy: -1.553 local terms energy: -212.306722 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -398.342181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.342181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.342181 (E_RNA) where: Base-Base interactions energy: -233.645 where: short stacking energy: -118.038 Base-Backbone interact. energy: 0.769 local terms energy: -165.466513 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -13.291 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: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -253.276160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.276160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.276160 (E_RNA) where: Base-Base interactions energy: -100.802 where: short stacking energy: -91.873 Base-Backbone interact. energy: -1.481 local terms energy: -150.993017 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -235.518062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.518062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.518062 (E_RNA) where: Base-Base interactions energy: -87.075 where: short stacking energy: -68.193 Base-Backbone interact. energy: -1.971 local terms energy: -146.472548 where: bonds (distance) C4'-P energy: -60.028 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: 16.650 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: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -972.806570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.806570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.806570 (E_RNA) where: Base-Base interactions energy: -658.826 where: short stacking energy: -283.328 Base-Backbone interact. energy: -2.117 local terms energy: -311.863762 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -64.929 flat angles C4'-P-C4' energy: -60.621 flat angles P-C4'-P energy: -44.308 tors. eta vs tors. theta energy: -87.363 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -960.878915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.878915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.878915 (E_RNA) where: Base-Base interactions energy: -646.412 where: short stacking energy: -301.045 Base-Backbone interact. energy: -1.344 local terms energy: -313.122688 where: bonds (distance) C4'-P energy: -61.268 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -51.577 tors. eta vs tors. theta energy: -84.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -898.068077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.068077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.068077 (E_RNA) where: Base-Base interactions energy: -599.480 where: short stacking energy: -267.067 Base-Backbone interact. energy: -1.315 local terms energy: -297.273073 where: bonds (distance) C4'-P energy: -59.799 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -65.429 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -80.415 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: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -822.388021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.388021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.388021 (E_RNA) where: Base-Base interactions energy: -557.667 where: short stacking energy: -238.331 Base-Backbone interact. energy: -3.690 local terms energy: -261.031340 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -34.110 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: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -732.507091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.507091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.507091 (E_RNA) where: Base-Base interactions energy: -492.891 where: short stacking energy: -208.727 Base-Backbone interact. energy: -1.437 local terms energy: -238.179254 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -39.041 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: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -701.041843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.041843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.041843 (E_RNA) where: Base-Base interactions energy: -466.297 where: short stacking energy: -214.817 Base-Backbone interact. energy: -2.628 local terms energy: -232.117133 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -536.485380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.485380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.485380 (E_RNA) where: Base-Base interactions energy: -318.093 where: short stacking energy: -149.745 Base-Backbone interact. energy: 2.410 local terms energy: -220.802612 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -458.719402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.719402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.719402 (E_RNA) where: Base-Base interactions energy: -257.565 where: short stacking energy: -127.300 Base-Backbone interact. energy: -1.906 local terms energy: -199.248140 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -274.533973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.533973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.533973 (E_RNA) where: Base-Base interactions energy: -123.009 where: short stacking energy: -91.581 Base-Backbone interact. energy: -1.798 local terms energy: -149.727055 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: 3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -251.371187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.371187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.371187 (E_RNA) where: Base-Base interactions energy: -108.605 where: short stacking energy: -82.802 Base-Backbone interact. energy: -0.075 local terms energy: -142.691953 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: 11.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -960.137459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.137459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.137459 (E_RNA) where: Base-Base interactions energy: -664.438 where: short stacking energy: -290.197 Base-Backbone interact. energy: -0.698 local terms energy: -295.001028 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -87.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -949.406328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.406328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.406328 (E_RNA) where: Base-Base interactions energy: -629.953 where: short stacking energy: -275.149 Base-Backbone interact. energy: -0.418 local terms energy: -319.035143 where: bonds (distance) C4'-P energy: -63.123 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -64.345 flat angles P-C4'-P energy: -51.325 tors. eta vs tors. theta energy: -84.350 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: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -877.598506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.598506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.598506 (E_RNA) where: Base-Base interactions energy: -585.200 where: short stacking energy: -251.626 Base-Backbone interact. energy: -1.544 local terms energy: -290.855252 where: bonds (distance) C4'-P energy: -58.272 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -75.861 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: 301 Temperature: 1.050000 Total energy: -818.109600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.109600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.109600 (E_RNA) where: Base-Base interactions energy: -542.284 where: short stacking energy: -245.374 Base-Backbone interact. energy: -0.715 local terms energy: -275.110744 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -62.300 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -73.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -749.743615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.743615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.743615 (E_RNA) where: Base-Base interactions energy: -499.811 where: short stacking energy: -221.911 Base-Backbone interact. energy: -1.360 local terms energy: -248.572875 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -62.170 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -669.129087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.129087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.129087 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -192.651 Base-Backbone interact. energy: -1.569 local terms energy: -244.421963 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -50.474 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: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -507.259246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.259246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.259246 (E_RNA) where: Base-Base interactions energy: -305.379 where: short stacking energy: -146.182 Base-Backbone interact. energy: -1.624 local terms energy: -200.255659 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -26.667 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: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -520.192116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.192116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.192116 (E_RNA) where: Base-Base interactions energy: -308.752 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.864 local terms energy: -210.575892 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -258.660680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.660680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.660680 (E_RNA) where: Base-Base interactions energy: -85.156 where: short stacking energy: -78.183 Base-Backbone interact. energy: -1.181 local terms energy: -172.323713 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: 5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -255.401001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.401001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.401001 (E_RNA) where: Base-Base interactions energy: -83.274 where: short stacking energy: -64.331 Base-Backbone interact. energy: -0.997 local terms energy: -171.129752 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -60.898 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: 13.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -955.183076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.183076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.183076 (E_RNA) where: Base-Base interactions energy: -645.823 where: short stacking energy: -279.221 Base-Backbone interact. energy: -1.642 local terms energy: -307.718070 where: bonds (distance) C4'-P energy: -67.858 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -63.702 flat angles P-C4'-P energy: -50.653 tors. eta vs tors. theta energy: -78.619 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: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -948.401554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.401554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.401554 (E_RNA) where: Base-Base interactions energy: -635.305 where: short stacking energy: -269.233 Base-Backbone interact. energy: -1.699 local terms energy: -311.397092 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -65.882 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -86.419 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: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -827.530177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.530177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.530177 (E_RNA) where: Base-Base interactions energy: -553.902 where: short stacking energy: -230.279 Base-Backbone interact. energy: -1.223 local terms energy: -272.404860 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -42.390 tors. eta vs tors. theta energy: -64.390 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: 302 Temperature: 1.050000 Total energy: -798.039301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.039301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.039301 (E_RNA) where: Base-Base interactions energy: -533.908 where: short stacking energy: -241.241 Base-Backbone interact. energy: 5.421 local terms energy: -269.551816 where: bonds (distance) C4'-P energy: -60.711 bonds (distance) P-C4' energy: -60.696 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -59.863 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: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -724.031047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.031047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.031047 (E_RNA) where: Base-Base interactions energy: -470.436 where: short stacking energy: -201.201 Base-Backbone interact. energy: -2.262 local terms energy: -251.333941 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -60.249 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -48.734 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -667.947874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.947874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.947874 (E_RNA) where: Base-Base interactions energy: -420.516 where: short stacking energy: -198.443 Base-Backbone interact. energy: -1.007 local terms energy: -246.424662 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -41.255 tors. eta vs tors. theta energy: -44.770 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: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -578.567878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.567878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.567878 (E_RNA) where: Base-Base interactions energy: -353.993 where: short stacking energy: -172.403 Base-Backbone interact. energy: -0.863 local terms energy: -223.711980 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -40.689 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: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -520.471424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.471424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.471424 (E_RNA) where: Base-Base interactions energy: -305.621 where: short stacking energy: -150.470 Base-Backbone interact. energy: 1.881 local terms energy: -216.732200 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -256.362165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.362165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.362165 (E_RNA) where: Base-Base interactions energy: -101.223 where: short stacking energy: -86.264 Base-Backbone interact. energy: 1.355 local terms energy: -156.493409 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -4.213 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: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -282.268453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.268453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.268453 (E_RNA) where: Base-Base interactions energy: -96.834 where: short stacking energy: -91.977 Base-Backbone interact. energy: 0.776 local terms energy: -186.211200 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -3.562 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: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -967.643624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.643624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.643624 (E_RNA) where: Base-Base interactions energy: -650.299 where: short stacking energy: -296.447 Base-Backbone interact. energy: 1.902 local terms energy: -319.246740 where: bonds (distance) C4'-P energy: -63.020 bonds (distance) P-C4' energy: -58.403 flat angles C4'-P-C4' energy: -65.780 flat angles P-C4'-P energy: -45.839 tors. eta vs tors. theta energy: -86.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -926.413347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.413347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.413347 (E_RNA) where: Base-Base interactions energy: -627.056 where: short stacking energy: -272.973 Base-Backbone interact. energy: -1.996 local terms energy: -297.361409 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -65.750 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -80.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -836.064669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.064669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.064669 (E_RNA) where: Base-Base interactions energy: -560.779 where: short stacking energy: -242.810 Base-Backbone interact. energy: -1.240 local terms energy: -274.045145 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -61.822 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -66.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -754.075384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.075384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.075384 (E_RNA) where: Base-Base interactions energy: -497.087 where: short stacking energy: -207.368 Base-Backbone interact. energy: -1.844 local terms energy: -255.143905 where: bonds (distance) C4'-P energy: -63.208 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -45.156 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: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -755.510492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.510492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.510492 (E_RNA) where: Base-Base interactions energy: -515.078 where: short stacking energy: -213.962 Base-Backbone interact. energy: 1.373 local terms energy: -241.805163 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -55.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -665.888697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.888697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.888697 (E_RNA) where: Base-Base interactions energy: -419.921 where: short stacking energy: -192.544 Base-Backbone interact. energy: -0.474 local terms energy: -245.494290 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -577.409331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.409331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.409331 (E_RNA) where: Base-Base interactions energy: -370.722 where: short stacking energy: -167.917 Base-Backbone interact. energy: 3.726 local terms energy: -210.413128 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -37.697 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: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -503.098033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.098033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.098033 (E_RNA) where: Base-Base interactions energy: -300.883 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.601 local terms energy: -201.614313 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -28.472 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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -273.551555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.551555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.551555 (E_RNA) where: Base-Base interactions energy: -107.488 where: short stacking energy: -91.082 Base-Backbone interact. energy: 0.401 local terms energy: -166.465118 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -56.402 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -16.775 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: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -261.022757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.022757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.022757 (E_RNA) where: Base-Base interactions energy: -78.489 where: short stacking energy: -71.231 Base-Backbone interact. energy: -0.951 local terms energy: -181.582931 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: 1.084 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: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -979.865894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.865894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.865894 (E_RNA) where: Base-Base interactions energy: -671.127 where: short stacking energy: -282.516 Base-Backbone interact. energy: -1.372 local terms energy: -307.366716 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -65.557 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -91.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -945.552105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.552105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.552105 (E_RNA) where: Base-Base interactions energy: -642.130 where: short stacking energy: -282.426 Base-Backbone interact. energy: -0.406 local terms energy: -303.016929 where: bonds (distance) C4'-P energy: -57.283 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -44.559 tors. eta vs tors. theta energy: -82.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -852.775051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.775051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.775051 (E_RNA) where: Base-Base interactions energy: -579.296 where: short stacking energy: -222.332 Base-Backbone interact. energy: 1.294 local terms energy: -274.773043 where: bonds (distance) C4'-P energy: -53.964 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -65.035 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -64.015 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: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -778.414512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.414512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.414512 (E_RNA) where: Base-Base interactions energy: -520.864 where: short stacking energy: -244.982 Base-Backbone interact. energy: -2.118 local terms energy: -255.432230 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -64.412 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -63.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -758.252198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.252198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.252198 (E_RNA) where: Base-Base interactions energy: -492.382 where: short stacking energy: -239.412 Base-Backbone interact. energy: -1.928 local terms energy: -263.942001 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -63.516 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -60.991 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: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -684.589935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.589935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.589935 (E_RNA) where: Base-Base interactions energy: -439.354 where: short stacking energy: -204.575 Base-Backbone interact. energy: 0.977 local terms energy: -246.213110 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -603.921732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.921732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.921732 (E_RNA) where: Base-Base interactions energy: -367.062 where: short stacking energy: -182.083 Base-Backbone interact. energy: 1.159 local terms energy: -238.018353 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -529.612720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.612720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.612720 (E_RNA) where: Base-Base interactions energy: -302.280 where: short stacking energy: -144.807 Base-Backbone interact. energy: -0.236 local terms energy: -227.097009 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -27.232 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: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -252.843635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.843635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.843635 (E_RNA) where: Base-Base interactions energy: -76.688 where: short stacking energy: -67.550 Base-Backbone interact. energy: -0.077 local terms energy: -176.079116 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: 4.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -251.754488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.754488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.754488 (E_RNA) where: Base-Base interactions energy: -92.354 where: short stacking energy: -78.770 Base-Backbone interact. energy: -0.524 local terms energy: -158.877319 where: bonds (distance) C4'-P energy: -57.189 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: 2.299 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: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -975.022685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.022685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.022685 (E_RNA) where: Base-Base interactions energy: -669.388 where: short stacking energy: -298.831 Base-Backbone interact. energy: -0.673 local terms energy: -304.962285 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -55.321 flat angles C4'-P-C4' energy: -64.971 flat angles P-C4'-P energy: -54.255 tors. eta vs tors. theta energy: -88.420 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: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -948.254336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.254336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.254336 (E_RNA) where: Base-Base interactions energy: -630.296 where: short stacking energy: -282.416 Base-Backbone interact. energy: -1.127 local terms energy: -316.831259 where: bonds (distance) C4'-P energy: -63.702 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -49.391 tors. eta vs tors. theta energy: -87.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -874.507759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.507759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.507759 (E_RNA) where: Base-Base interactions energy: -594.163 where: short stacking energy: -249.800 Base-Backbone interact. energy: -1.256 local terms energy: -279.089397 where: bonds (distance) C4'-P energy: -57.477 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -72.307 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: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -771.435011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.435011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.435011 (E_RNA) where: Base-Base interactions energy: -499.228 where: short stacking energy: -217.313 Base-Backbone interact. energy: -0.667 local terms energy: -271.539969 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -61.776 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -59.258 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: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -776.704997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.704997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.704997 (E_RNA) where: Base-Base interactions energy: -511.529 where: short stacking energy: -235.255 Base-Backbone interact. energy: -2.548 local terms energy: -262.628743 where: bonds (distance) C4'-P energy: -65.189 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -66.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -679.892919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.892919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.892919 (E_RNA) where: Base-Base interactions energy: -448.897 where: short stacking energy: -193.362 Base-Backbone interact. energy: 3.502 local terms energy: -234.498058 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -47.257 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: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -581.308335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.308335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.308335 (E_RNA) where: Base-Base interactions energy: -361.588 where: short stacking energy: -175.173 Base-Backbone interact. energy: -0.529 local terms energy: -219.191406 where: bonds (distance) C4'-P energy: -56.898 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -531.135020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.135020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.135020 (E_RNA) where: Base-Base interactions energy: -311.925 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.092 local terms energy: -219.117691 where: bonds (distance) C4'-P energy: -54.935 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -32.947 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: 305 Temperature: 1.300000 Total energy: -261.907502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.907502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.907502 (E_RNA) where: Base-Base interactions energy: -99.718 where: short stacking energy: -94.099 Base-Backbone interact. energy: 2.145 local terms energy: -164.334662 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: 1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -247.014330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.014330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.014330 (E_RNA) where: Base-Base interactions energy: -82.847 where: short stacking energy: -79.025 Base-Backbone interact. energy: 1.359 local terms energy: -165.526495 where: bonds (distance) C4'-P energy: -57.300 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: 9.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -983.298302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.298302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.298302 (E_RNA) where: Base-Base interactions energy: -671.155 where: short stacking energy: -300.161 Base-Backbone interact. energy: -1.423 local terms energy: -310.720851 where: bonds (distance) C4'-P energy: -58.899 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -64.427 flat angles P-C4'-P energy: -46.833 tors. eta vs tors. theta energy: -88.780 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: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -950.957438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.957438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.957438 (E_RNA) where: Base-Base interactions energy: -644.778 where: short stacking energy: -282.494 Base-Backbone interact. energy: -1.105 local terms energy: -305.074140 where: bonds (distance) C4'-P energy: -57.237 bonds (distance) P-C4' energy: -62.043 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -81.258 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: 306 Temperature: 1.000000 Total energy: -869.797185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.797185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.797185 (E_RNA) where: Base-Base interactions energy: -585.048 where: short stacking energy: -246.455 Base-Backbone interact. energy: 0.160 local terms energy: -284.909629 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -59.579 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -70.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -750.253102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.253102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.253102 (E_RNA) where: Base-Base interactions energy: -473.111 where: short stacking energy: -218.120 Base-Backbone interact. energy: -0.103 local terms energy: -277.039395 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -60.563 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: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -793.215129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.215129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.215129 (E_RNA) where: Base-Base interactions energy: -519.015 where: short stacking energy: -240.286 Base-Backbone interact. energy: 0.449 local terms energy: -274.649522 where: bonds (distance) C4'-P energy: -57.238 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -62.473 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -683.537038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.537038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.537038 (E_RNA) where: Base-Base interactions energy: -451.478 where: short stacking energy: -196.421 Base-Backbone interact. energy: -0.992 local terms energy: -231.066341 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -58.206 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -559.225703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.225703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.225703 (E_RNA) where: Base-Base interactions energy: -338.172 where: short stacking energy: -182.343 Base-Backbone interact. energy: 2.765 local terms energy: -223.818750 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -48.577 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: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -561.568961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.568961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.568961 (E_RNA) where: Base-Base interactions energy: -344.403 where: short stacking energy: -159.505 Base-Backbone interact. energy: -1.099 local terms energy: -216.066491 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -60.155 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -265.626366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.626366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.626366 (E_RNA) where: Base-Base interactions energy: -103.504 where: short stacking energy: -95.750 Base-Backbone interact. energy: 1.937 local terms energy: -164.059687 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: 2.501 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: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -253.925559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.925559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.925559 (E_RNA) where: Base-Base interactions energy: -90.826 where: short stacking energy: -79.280 Base-Backbone interact. energy: 1.421 local terms energy: -164.520702 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: 1.212 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: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -971.601028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.601028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.601028 (E_RNA) where: Base-Base interactions energy: -659.503 where: short stacking energy: -292.806 Base-Backbone interact. energy: -3.515 local terms energy: -308.583470 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -67.672 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -90.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -939.948972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.948972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.948972 (E_RNA) where: Base-Base interactions energy: -631.809 where: short stacking energy: -263.706 Base-Backbone interact. energy: -1.136 local terms energy: -307.003718 where: bonds (distance) C4'-P energy: -61.417 bonds (distance) P-C4' energy: -58.303 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -46.681 tors. eta vs tors. theta energy: -77.144 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: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -877.454702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.454702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.454702 (E_RNA) where: Base-Base interactions energy: -614.248 where: short stacking energy: -252.162 Base-Backbone interact. energy: -1.460 local terms energy: -261.746020 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -36.494 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: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -810.496317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.496317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.496317 (E_RNA) where: Base-Base interactions energy: -546.765 where: short stacking energy: -244.341 Base-Backbone interact. energy: 0.770 local terms energy: -264.501206 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -71.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -743.583318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.583318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.583318 (E_RNA) where: Base-Base interactions energy: -492.641 where: short stacking energy: -215.389 Base-Backbone interact. energy: -0.480 local terms energy: -250.461719 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -32.709 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: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -675.126365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.126365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.126365 (E_RNA) where: Base-Base interactions energy: -440.083 where: short stacking energy: -187.264 Base-Backbone interact. energy: 5.409 local terms energy: -240.452063 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -546.005386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.005386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.005386 (E_RNA) where: Base-Base interactions energy: -323.664 where: short stacking energy: -159.534 Base-Backbone interact. energy: -1.023 local terms energy: -221.318578 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -32.645 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: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -501.690087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.690087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.690087 (E_RNA) where: Base-Base interactions energy: -311.427 where: short stacking energy: -156.984 Base-Backbone interact. energy: 0.841 local terms energy: -191.104545 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -34.415 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: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -256.815941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.815941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.815941 (E_RNA) where: Base-Base interactions energy: -82.246 where: short stacking energy: -78.798 Base-Backbone interact. energy: -0.815 local terms energy: -173.755279 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -0.258 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: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -274.281510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.281510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.281510 (E_RNA) where: Base-Base interactions energy: -104.016 where: short stacking energy: -85.360 Base-Backbone interact. energy: -1.974 local terms energy: -168.291440 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -14.451 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: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -973.350494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.350494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.350494 (E_RNA) where: Base-Base interactions energy: -660.614 where: short stacking energy: -299.262 Base-Backbone interact. energy: -0.750 local terms energy: -311.986677 where: bonds (distance) C4'-P energy: -62.614 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -65.339 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -87.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -937.850986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.850986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.850986 (E_RNA) where: Base-Base interactions energy: -637.504 where: short stacking energy: -265.807 Base-Backbone interact. energy: -0.963 local terms energy: -299.383669 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -66.208 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -82.948 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: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -845.486434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.486434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.486434 (E_RNA) where: Base-Base interactions energy: -563.418 where: short stacking energy: -221.508 Base-Backbone interact. energy: -1.061 local terms energy: -281.007478 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -58.065 flat angles C4'-P-C4' energy: -63.520 flat angles P-C4'-P energy: -46.495 tors. eta vs tors. theta energy: -58.927 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: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -784.589754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.589754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.589754 (E_RNA) where: Base-Base interactions energy: -498.221 where: short stacking energy: -229.139 Base-Backbone interact. energy: -1.855 local terms energy: -284.513607 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -63.165 flat angles C4'-P-C4' energy: -58.495 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -70.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -756.361255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.361255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.361255 (E_RNA) where: Base-Base interactions energy: -500.238 where: short stacking energy: -226.155 Base-Backbone interact. energy: -0.330 local terms energy: -255.793072 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -46.458 tors. eta vs tors. theta energy: -68.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -688.050616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.050616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.050616 (E_RNA) where: Base-Base interactions energy: -459.753 where: short stacking energy: -197.861 Base-Backbone interact. energy: 3.703 local terms energy: -232.001220 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -56.932 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -42.804 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -545.845661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.845661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.845661 (E_RNA) where: Base-Base interactions energy: -318.231 where: short stacking energy: -149.574 Base-Backbone interact. energy: 0.856 local terms energy: -228.470871 where: bonds (distance) C4'-P energy: -64.619 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -525.782638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.782638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.782638 (E_RNA) where: Base-Base interactions energy: -320.623 where: short stacking energy: -155.312 Base-Backbone interact. energy: 0.227 local terms energy: -205.386732 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -53.555 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -265.720929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.720929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.720929 (E_RNA) where: Base-Base interactions energy: -111.166 where: short stacking energy: -89.908 Base-Backbone interact. energy: -0.138 local terms energy: -154.416877 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -8.414 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: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -241.374885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.374885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.374885 (E_RNA) where: Base-Base interactions energy: -91.442 where: short stacking energy: -80.940 Base-Backbone interact. energy: 0.303 local terms energy: -150.236515 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: 6.528 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: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -965.579730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.579730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.579730 (E_RNA) where: Base-Base interactions energy: -662.324 where: short stacking energy: -301.705 Base-Backbone interact. energy: -0.596 local terms energy: -302.659758 where: bonds (distance) C4'-P energy: -58.375 bonds (distance) P-C4' energy: -58.635 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -77.559 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: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -969.167670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.167670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.167670 (E_RNA) where: Base-Base interactions energy: -652.812 where: short stacking energy: -289.671 Base-Backbone interact. energy: -1.859 local terms energy: -314.496827 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -63.993 flat angles C4'-P-C4' energy: -70.150 flat angles P-C4'-P energy: -45.634 tors. eta vs tors. theta energy: -85.820 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: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -885.319558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.319558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.319558 (E_RNA) where: Base-Base interactions energy: -599.293 where: short stacking energy: -242.556 Base-Backbone interact. energy: -0.641 local terms energy: -285.385241 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -65.342 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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -829.871896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.871896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.871896 (E_RNA) where: Base-Base interactions energy: -548.477 where: short stacking energy: -229.423 Base-Backbone interact. energy: -1.807 local terms energy: -279.587729 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -58.144 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -67.583 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: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -783.512269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.512269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.512269 (E_RNA) where: Base-Base interactions energy: -506.040 where: short stacking energy: -242.424 Base-Backbone interact. energy: -0.276 local terms energy: -277.196131 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -61.124 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -75.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -666.414650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.414650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.414650 (E_RNA) where: Base-Base interactions energy: -425.623 where: short stacking energy: -188.091 Base-Backbone interact. energy: -1.586 local terms energy: -239.205429 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -55.523 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -41.022 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: 309 Temperature: 1.200000 Total energy: -519.818127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.818127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.818127 (E_RNA) where: Base-Base interactions energy: -310.538 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.514 local terms energy: -208.765904 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -517.292264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.292264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.292264 (E_RNA) where: Base-Base interactions energy: -309.648 where: short stacking energy: -140.903 Base-Backbone interact. energy: 0.696 local terms energy: -208.339897 where: bonds (distance) C4'-P energy: -54.169 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -26.130 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: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -273.721417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.721417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.721417 (E_RNA) where: Base-Base interactions energy: -95.226 where: short stacking energy: -94.774 Base-Backbone interact. energy: -0.840 local terms energy: -177.654544 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -11.697 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -259.793784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.793784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.793784 (E_RNA) where: Base-Base interactions energy: -92.396 where: short stacking energy: -84.420 Base-Backbone interact. energy: -0.976 local terms energy: -166.421528 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: 3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -963.654578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.654578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.654578 (E_RNA) where: Base-Base interactions energy: -665.264 where: short stacking energy: -280.987 Base-Backbone interact. energy: -1.677 local terms energy: -296.713372 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -60.666 flat angles P-C4'-P energy: -47.147 tors. eta vs tors. theta energy: -81.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -944.578656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.578656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.578656 (E_RNA) where: Base-Base interactions energy: -639.778 where: short stacking energy: -307.535 Base-Backbone interact. energy: -0.092 local terms energy: -304.708884 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -62.233 flat angles P-C4'-P energy: -48.121 tors. eta vs tors. theta energy: -86.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -878.839746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.839746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.839746 (E_RNA) where: Base-Base interactions energy: -601.740 where: short stacking energy: -232.495 Base-Backbone interact. energy: -1.899 local terms energy: -275.200728 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -63.323 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -67.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -813.872875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.872875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.872875 (E_RNA) where: Base-Base interactions energy: -526.917 where: short stacking energy: -228.205 Base-Backbone interact. energy: -1.319 local terms energy: -285.637003 where: bonds (distance) C4'-P energy: -61.630 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -58.762 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -64.081 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: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -756.596689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.596689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.596689 (E_RNA) where: Base-Base interactions energy: -494.082 where: short stacking energy: -212.583 Base-Backbone interact. energy: -1.956 local terms energy: -260.558804 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -53.799 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: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -660.273487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.273487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.273487 (E_RNA) where: Base-Base interactions energy: -428.742 where: short stacking energy: -180.190 Base-Backbone interact. energy: -0.314 local terms energy: -231.217419 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -497.134756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.134756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.134756 (E_RNA) where: Base-Base interactions energy: -280.537 where: short stacking energy: -148.041 Base-Backbone interact. energy: -1.778 local terms energy: -214.820676 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -64.735 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -458.586350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.586350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.586350 (E_RNA) where: Base-Base interactions energy: -267.681 where: short stacking energy: -129.372 Base-Backbone interact. energy: -0.206 local terms energy: -190.700250 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -16.507 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: 310 Temperature: 1.300000 Total energy: -254.621607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.621607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.621607 (E_RNA) where: Base-Base interactions energy: -88.498 where: short stacking energy: -77.830 Base-Backbone interact. energy: -3.049 local terms energy: -163.074692 where: bonds (distance) C4'-P energy: -61.289 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: 5.463 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -242.749625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.749625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.749625 (E_RNA) where: Base-Base interactions energy: -92.578 where: short stacking energy: -84.442 Base-Backbone interact. energy: 1.732 local terms energy: -151.903036 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: 1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -975.091263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.091263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.091263 (E_RNA) where: Base-Base interactions energy: -662.692 where: short stacking energy: -289.426 Base-Backbone interact. energy: -1.277 local terms energy: -311.121846 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -63.341 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -42.892 tors. eta vs tors. theta energy: -92.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -945.509475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.509475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.509475 (E_RNA) where: Base-Base interactions energy: -642.233 where: short stacking energy: -286.929 Base-Backbone interact. energy: -0.821 local terms energy: -302.455956 where: bonds (distance) C4'-P energy: -55.297 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -64.108 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -83.515 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: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -899.720230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.720230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.720230 (E_RNA) where: Base-Base interactions energy: -617.941 where: short stacking energy: -252.996 Base-Backbone interact. energy: -0.773 local terms energy: -281.006894 where: bonds (distance) C4'-P energy: -58.538 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -71.168 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: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -829.341315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.341315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.341315 (E_RNA) where: Base-Base interactions energy: -543.509 where: short stacking energy: -241.499 Base-Backbone interact. energy: -1.157 local terms energy: -284.675741 where: bonds (distance) C4'-P energy: -56.063 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -44.924 tors. eta vs tors. theta energy: -77.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -707.896093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.896093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.896093 (E_RNA) where: Base-Base interactions energy: -458.887 where: short stacking energy: -202.091 Base-Backbone interact. energy: -2.531 local terms energy: -246.477720 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -683.057546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.057546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.057546 (E_RNA) where: Base-Base interactions energy: -451.846 where: short stacking energy: -194.932 Base-Backbone interact. energy: -1.478 local terms energy: -229.733193 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -496.070888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.070888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.070888 (E_RNA) where: Base-Base interactions energy: -264.646 where: short stacking energy: -138.192 Base-Backbone interact. energy: 0.348 local terms energy: -231.772571 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -57.333 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -499.969838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.969838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.969838 (E_RNA) where: Base-Base interactions energy: -298.832 where: short stacking energy: -143.869 Base-Backbone interact. energy: -0.523 local terms energy: -200.614004 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -43.345 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -263.429047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.429047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.429047 (E_RNA) where: Base-Base interactions energy: -91.540 where: short stacking energy: -69.376 Base-Backbone interact. energy: 0.885 local terms energy: -172.774085 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -32.590 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: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -236.584636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.584636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.584636 (E_RNA) where: Base-Base interactions energy: -84.021 where: short stacking energy: -77.504 Base-Backbone interact. energy: -1.251 local terms energy: -151.312690 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: 8.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -972.579393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.579393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.579393 (E_RNA) where: Base-Base interactions energy: -655.213 where: short stacking energy: -291.078 Base-Backbone interact. energy: 1.367 local terms energy: -318.733791 where: bonds (distance) C4'-P energy: -55.671 bonds (distance) P-C4' energy: -65.890 flat angles C4'-P-C4' energy: -65.334 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -88.370 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: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -956.512792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.512792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.512792 (E_RNA) where: Base-Base interactions energy: -642.446 where: short stacking energy: -287.443 Base-Backbone interact. energy: -2.432 local terms energy: -311.634986 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -61.799 flat angles C4'-P-C4' energy: -64.569 flat angles P-C4'-P energy: -46.415 tors. eta vs tors. theta energy: -87.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -883.707458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.707458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.707458 (E_RNA) where: Base-Base interactions energy: -613.414 where: short stacking energy: -243.827 Base-Backbone interact. energy: -2.034 local terms energy: -268.259150 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -60.222 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -828.356550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.356550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.356550 (E_RNA) where: Base-Base interactions energy: -549.589 where: short stacking energy: -232.516 Base-Backbone interact. energy: -1.711 local terms energy: -277.056660 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -56.882 flat angles C4'-P-C4' energy: -64.386 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -70.231 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: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -734.606651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.606651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.606651 (E_RNA) where: Base-Base interactions energy: -479.130 where: short stacking energy: -217.688 Base-Backbone interact. energy: -0.045 local terms energy: -255.432269 where: bonds (distance) C4'-P energy: -59.333 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -60.358 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: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -663.296279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.296279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.296279 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -202.676 Base-Backbone interact. energy: -0.077 local terms energy: -237.187926 where: bonds (distance) C4'-P energy: -62.954 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -46.180 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: 312 Temperature: 1.200000 Total energy: -539.170446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.170446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.170446 (E_RNA) where: Base-Base interactions energy: -337.908 where: short stacking energy: -141.263 Base-Backbone interact. energy: -0.389 local terms energy: -200.873475 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -25.346 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: 312 Temperature: 1.250000 Total energy: -436.181717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.181717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.181717 (E_RNA) where: Base-Base interactions energy: -247.093 where: short stacking energy: -119.514 Base-Backbone interact. energy: 1.657 local terms energy: -190.746063 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -23.158 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -251.538266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.538266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.538266 (E_RNA) where: Base-Base interactions energy: -93.913 where: short stacking energy: -85.715 Base-Backbone interact. energy: -0.555 local terms energy: -157.070381 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -255.927302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.927302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.927302 (E_RNA) where: Base-Base interactions energy: -95.327 where: short stacking energy: -86.824 Base-Backbone interact. energy: -1.124 local terms energy: -159.477131 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: 1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -966.404292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.404292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.404292 (E_RNA) where: Base-Base interactions energy: -652.508 where: short stacking energy: -286.199 Base-Backbone interact. energy: 1.075 local terms energy: -314.971477 where: bonds (distance) C4'-P energy: -64.409 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -64.220 flat angles P-C4'-P energy: -47.997 tors. eta vs tors. theta energy: -84.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -941.897862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.897862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.897862 (E_RNA) where: Base-Base interactions energy: -643.877 where: short stacking energy: -293.647 Base-Backbone interact. energy: -0.475 local terms energy: -297.545899 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -89.145 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: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -876.131153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.131153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.131153 (E_RNA) where: Base-Base interactions energy: -592.588 where: short stacking energy: -244.350 Base-Backbone interact. energy: -2.560 local terms energy: -280.983688 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -42.468 tors. eta vs tors. theta energy: -64.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -834.937448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.937448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.937448 (E_RNA) where: Base-Base interactions energy: -540.586 where: short stacking energy: -247.465 Base-Backbone interact. energy: -1.580 local terms energy: -292.771603 where: bonds (distance) C4'-P energy: -58.003 bonds (distance) P-C4' energy: -63.347 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -79.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -758.095678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.095678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.095678 (E_RNA) where: Base-Base interactions energy: -510.690 where: short stacking energy: -216.346 Base-Backbone interact. energy: -0.575 local terms energy: -246.830322 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -56.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -662.633383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.633383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.633383 (E_RNA) where: Base-Base interactions energy: -436.628 where: short stacking energy: -201.513 Base-Backbone interact. energy: 0.839 local terms energy: -226.844785 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -505.864325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.864325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.864325 (E_RNA) where: Base-Base interactions energy: -297.740 where: short stacking energy: -145.559 Base-Backbone interact. energy: -0.287 local terms energy: -207.837119 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -486.335898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.335898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.335898 (E_RNA) where: Base-Base interactions energy: -287.400 where: short stacking energy: -157.858 Base-Backbone interact. energy: 3.383 local terms energy: -202.319408 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -260.107129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.107129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.107129 (E_RNA) where: Base-Base interactions energy: -98.309 where: short stacking energy: -92.645 Base-Backbone interact. energy: -1.372 local terms energy: -160.425752 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: 0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -237.976508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.976508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.976508 (E_RNA) where: Base-Base interactions energy: -79.737 where: short stacking energy: -70.619 Base-Backbone interact. energy: -1.751 local terms energy: -156.488559 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: 10.975 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: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -974.849461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.849461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.849461 (E_RNA) where: Base-Base interactions energy: -662.613 where: short stacking energy: -306.596 Base-Backbone interact. energy: -1.814 local terms energy: -310.422321 where: bonds (distance) C4'-P energy: -60.956 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -65.647 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -85.532 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: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -947.853631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.853631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.853631 (E_RNA) where: Base-Base interactions energy: -632.750 where: short stacking energy: -293.076 Base-Backbone interact. energy: -1.032 local terms energy: -314.071761 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -65.127 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -87.130 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: 314 Temperature: 1.000000 Total energy: -846.862122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.862122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.862122 (E_RNA) where: Base-Base interactions energy: -566.111 where: short stacking energy: -262.238 Base-Backbone interact. energy: -1.066 local terms energy: -279.684720 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -79.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -836.207733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.207733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.207733 (E_RNA) where: Base-Base interactions energy: -554.820 where: short stacking energy: -240.853 Base-Backbone interact. energy: -2.061 local terms energy: -279.326850 where: bonds (distance) C4'-P energy: -54.298 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -45.930 tors. eta vs tors. theta energy: -68.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -737.993006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.993006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.993006 (E_RNA) where: Base-Base interactions energy: -498.398 where: short stacking energy: -222.727 Base-Backbone interact. energy: -0.773 local terms energy: -238.821355 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -64.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -687.766460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.766460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.766460 (E_RNA) where: Base-Base interactions energy: -448.915 where: short stacking energy: -200.076 Base-Backbone interact. energy: -1.083 local terms energy: -237.768676 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -44.292 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: 314 Temperature: 1.200000 Total energy: -497.495229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.495229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.495229 (E_RNA) where: Base-Base interactions energy: -289.934 where: short stacking energy: -150.563 Base-Backbone interact. energy: -1.348 local terms energy: -206.213027 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -517.349741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.349741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.349741 (E_RNA) where: Base-Base interactions energy: -309.308 where: short stacking energy: -143.175 Base-Backbone interact. energy: 0.058 local terms energy: -208.099961 where: bonds (distance) C4'-P energy: -53.898 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -242.771345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.771345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.771345 (E_RNA) where: Base-Base interactions energy: -73.421 where: short stacking energy: -70.519 Base-Backbone interact. energy: -2.421 local terms energy: -166.929038 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -57.648 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: 1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -224.346994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.346994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.346994 (E_RNA) where: Base-Base interactions energy: -72.033 where: short stacking energy: -57.275 Base-Backbone interact. energy: -0.688 local terms energy: -151.626057 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: 15.453 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: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -977.036259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.036259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.036259 (E_RNA) where: Base-Base interactions energy: -649.167 where: short stacking energy: -311.707 Base-Backbone interact. energy: -1.399 local terms energy: -326.471069 where: bonds (distance) C4'-P energy: -55.099 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -68.976 flat angles P-C4'-P energy: -49.551 tors. eta vs tors. theta energy: -91.063 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: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -953.051590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.051590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.051590 (E_RNA) where: Base-Base interactions energy: -646.849 where: short stacking energy: -288.458 Base-Backbone interact. energy: -0.466 local terms energy: -305.736469 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -64.080 flat angles P-C4'-P energy: -46.432 tors. eta vs tors. theta energy: -85.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -826.508383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.508383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.508383 (E_RNA) where: Base-Base interactions energy: -550.958 where: short stacking energy: -261.016 Base-Backbone interact. energy: -0.890 local terms energy: -274.660316 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -63.618 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -70.819 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: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -826.382141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.382141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.382141 (E_RNA) where: Base-Base interactions energy: -558.153 where: short stacking energy: -256.342 Base-Backbone interact. energy: -0.309 local terms energy: -267.920288 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -62.446 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -70.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -742.653534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.653534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.653534 (E_RNA) where: Base-Base interactions energy: -478.968 where: short stacking energy: -206.681 Base-Backbone interact. energy: 0.411 local terms energy: -264.095891 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -52.677 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: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -690.061605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.061605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.061605 (E_RNA) where: Base-Base interactions energy: -436.504 where: short stacking energy: -177.496 Base-Backbone interact. energy: -0.421 local terms energy: -253.136302 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -53.743 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -504.498039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.498039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.498039 (E_RNA) where: Base-Base interactions energy: -289.404 where: short stacking energy: -141.430 Base-Backbone interact. energy: 1.125 local terms energy: -216.218348 where: bonds (distance) C4'-P energy: -53.943 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -527.434502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.434502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.434502 (E_RNA) where: Base-Base interactions energy: -303.192 where: short stacking energy: -146.078 Base-Backbone interact. energy: -3.791 local terms energy: -220.452147 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -31.273 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: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -260.963114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.963114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.963114 (E_RNA) where: Base-Base interactions energy: -95.874 where: short stacking energy: -88.522 Base-Backbone interact. energy: 1.706 local terms energy: -166.795448 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -7.398 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: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -240.592070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.592070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.592070 (E_RNA) where: Base-Base interactions energy: -78.954 where: short stacking energy: -73.206 Base-Backbone interact. energy: -0.871 local terms energy: -160.766810 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: 6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -950.787811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.787811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.787811 (E_RNA) where: Base-Base interactions energy: -638.196 where: short stacking energy: -289.792 Base-Backbone interact. energy: -0.280 local terms energy: -312.312042 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -61.665 flat angles C4'-P-C4' energy: -66.704 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -91.490 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: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -938.817546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.817546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.817546 (E_RNA) where: Base-Base interactions energy: -641.169 where: short stacking energy: -287.577 Base-Backbone interact. energy: -1.050 local terms energy: -296.599139 where: bonds (distance) C4'-P energy: -54.571 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -69.772 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -81.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -857.699215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.699215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.699215 (E_RNA) where: Base-Base interactions energy: -559.645 where: short stacking energy: -251.476 Base-Backbone interact. energy: -0.837 local terms energy: -297.218065 where: bonds (distance) C4'-P energy: -58.490 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -62.462 flat angles P-C4'-P energy: -44.743 tors. eta vs tors. theta energy: -73.201 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: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -795.211250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.211250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.211250 (E_RNA) where: Base-Base interactions energy: -542.978 where: short stacking energy: -221.349 Base-Backbone interact. energy: 0.264 local terms energy: -252.496851 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -61.010 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -65.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -738.170095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.170095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.170095 (E_RNA) where: Base-Base interactions energy: -480.262 where: short stacking energy: -233.753 Base-Backbone interact. energy: -1.523 local terms energy: -256.385479 where: bonds (distance) C4'-P energy: -52.931 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -62.913 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -60.090 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: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -724.252830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.252830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.252830 (E_RNA) where: Base-Base interactions energy: -469.568 where: short stacking energy: -213.032 Base-Backbone interact. energy: -0.721 local terms energy: -253.963043 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -52.539 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -49.613 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: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -554.310936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.310936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.310936 (E_RNA) where: Base-Base interactions energy: -339.089 where: short stacking energy: -179.559 Base-Backbone interact. energy: -0.024 local terms energy: -215.197626 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -495.111365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.111365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.111365 (E_RNA) where: Base-Base interactions energy: -285.555 where: short stacking energy: -141.398 Base-Backbone interact. energy: -1.388 local terms energy: -208.167849 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -61.318 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -24.379 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: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -280.970557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.970557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.970557 (E_RNA) where: Base-Base interactions energy: -113.432 where: short stacking energy: -93.902 Base-Backbone interact. energy: -2.407 local terms energy: -165.131191 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -3.872 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: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -236.131041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.131041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.131041 (E_RNA) where: Base-Base interactions energy: -91.193 where: short stacking energy: -66.417 Base-Backbone interact. energy: 1.724 local terms energy: -146.661710 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: 4.359 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: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -944.631633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.631633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.631633 (E_RNA) where: Base-Base interactions energy: -631.826 where: short stacking energy: -288.964 Base-Backbone interact. energy: -2.071 local terms energy: -310.735217 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -57.673 flat angles C4'-P-C4' energy: -67.582 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -85.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -948.797236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.797236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.797236 (E_RNA) where: Base-Base interactions energy: -645.849 where: short stacking energy: -284.738 Base-Backbone interact. energy: -1.191 local terms energy: -301.757007 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -64.039 flat angles P-C4'-P energy: -43.937 tors. eta vs tors. theta energy: -78.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -847.423256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.423256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.423256 (E_RNA) where: Base-Base interactions energy: -567.280 where: short stacking energy: -263.735 Base-Backbone interact. energy: -1.406 local terms energy: -278.736527 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -65.266 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -69.611 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: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -785.454346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.454346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.454346 (E_RNA) where: Base-Base interactions energy: -520.948 where: short stacking energy: -241.067 Base-Backbone interact. energy: -0.643 local terms energy: -263.863025 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -58.310 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: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -717.784530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.784530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.784530 (E_RNA) where: Base-Base interactions energy: -454.804 where: short stacking energy: -216.679 Base-Backbone interact. energy: -0.005 local terms energy: -262.975941 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -61.485 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -704.859199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.859199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.859199 (E_RNA) where: Base-Base interactions energy: -458.490 where: short stacking energy: -189.541 Base-Backbone interact. energy: -1.839 local terms energy: -244.529495 where: bonds (distance) C4'-P energy: -53.994 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -513.397807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.397807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.397807 (E_RNA) where: Base-Base interactions energy: -302.033 where: short stacking energy: -154.245 Base-Backbone interact. energy: 4.790 local terms energy: -216.154963 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -59.177 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -44.346 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: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -483.591920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.591920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.591920 (E_RNA) where: Base-Base interactions energy: -280.009 where: short stacking energy: -156.915 Base-Backbone interact. energy: 1.216 local terms energy: -204.799655 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -22.812 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: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -306.102964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.102964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.102964 (E_RNA) where: Base-Base interactions energy: -121.210 where: short stacking energy: -95.722 Base-Backbone interact. energy: -1.950 local terms energy: -182.942890 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -254.740608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.740608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.740608 (E_RNA) where: Base-Base interactions energy: -80.050 where: short stacking energy: -76.353 Base-Backbone interact. energy: 0.002 local terms energy: -174.692583 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: 1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -955.536632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.536632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.536632 (E_RNA) where: Base-Base interactions energy: -642.605 where: short stacking energy: -287.590 Base-Backbone interact. energy: -0.891 local terms energy: -312.040255 where: bonds (distance) C4'-P energy: -65.357 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -86.888 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: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -940.644065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.644065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.644065 (E_RNA) where: Base-Base interactions energy: -631.934 where: short stacking energy: -281.232 Base-Backbone interact. energy: -1.605 local terms energy: -307.105401 where: bonds (distance) C4'-P energy: -53.880 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -67.719 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -90.862 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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -863.361980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.361980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.361980 (E_RNA) where: Base-Base interactions energy: -569.035 where: short stacking energy: -262.654 Base-Backbone interact. energy: -1.316 local terms energy: -293.010917 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -69.584 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -76.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -830.137245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.137245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.137245 (E_RNA) where: Base-Base interactions energy: -546.888 where: short stacking energy: -233.642 Base-Backbone interact. energy: -1.065 local terms energy: -282.185020 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -64.323 flat angles C4'-P-C4' energy: -62.249 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -68.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -727.146189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.146189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.146189 (E_RNA) where: Base-Base interactions energy: -477.765 where: short stacking energy: -218.720 Base-Backbone interact. energy: 0.589 local terms energy: -249.970238 where: bonds (distance) C4'-P energy: -54.765 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -57.879 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: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -720.029541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.029541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.029541 (E_RNA) where: Base-Base interactions energy: -474.708 where: short stacking energy: -221.542 Base-Backbone interact. energy: -0.616 local terms energy: -244.705879 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -58.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -531.896310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.896310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.896310 (E_RNA) where: Base-Base interactions energy: -318.819 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.503 local terms energy: -212.574886 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -461.237130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.237130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.237130 (E_RNA) where: Base-Base interactions energy: -265.652 where: short stacking energy: -129.547 Base-Backbone interact. energy: 2.725 local terms energy: -198.310925 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -14.388 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: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -244.856318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.856318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.856318 (E_RNA) where: Base-Base interactions energy: -70.117 where: short stacking energy: -62.007 Base-Backbone interact. energy: -0.296 local terms energy: -174.443506 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: 4.651 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: 318 Temperature: 1.350000 Total energy: -310.209523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.209523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.209523 (E_RNA) where: Base-Base interactions energy: -166.459 where: short stacking energy: -89.915 Base-Backbone interact. energy: -0.738 local terms energy: -143.013474 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: 6.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -983.300766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.300766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.300766 (E_RNA) where: Base-Base interactions energy: -655.508 where: short stacking energy: -300.122 Base-Backbone interact. energy: -0.717 local terms energy: -327.075487 where: bonds (distance) C4'-P energy: -60.493 bonds (distance) P-C4' energy: -61.235 flat angles C4'-P-C4' energy: -67.583 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -90.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -960.031448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.031448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.031448 (E_RNA) where: Base-Base interactions energy: -652.890 where: short stacking energy: -288.612 Base-Backbone interact. energy: -1.858 local terms energy: -305.283528 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -64.045 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -44.185 tors. eta vs tors. theta energy: -84.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -864.227555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.227555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.227555 (E_RNA) where: Base-Base interactions energy: -564.991 where: short stacking energy: -235.266 Base-Backbone interact. energy: -0.594 local terms energy: -298.643201 where: bonds (distance) C4'-P energy: -56.726 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -76.655 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: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -845.211403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.211403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.211403 (E_RNA) where: Base-Base interactions energy: -563.887 where: short stacking energy: -259.211 Base-Backbone interact. energy: -0.722 local terms energy: -280.601908 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -66.033 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -72.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -740.323874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.323874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.323874 (E_RNA) where: Base-Base interactions energy: -473.846 where: short stacking energy: -201.640 Base-Backbone interact. energy: -2.007 local terms energy: -264.470773 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -57.340 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -54.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -691.346465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.346465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.346465 (E_RNA) where: Base-Base interactions energy: -455.634 where: short stacking energy: -204.608 Base-Backbone interact. energy: -3.355 local terms energy: -232.357958 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -45.200 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -542.563767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.563767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.563767 (E_RNA) where: Base-Base interactions energy: -313.511 where: short stacking energy: -153.448 Base-Backbone interact. energy: -1.996 local terms energy: -227.056298 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -472.297350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.297350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.297350 (E_RNA) where: Base-Base interactions energy: -274.598 where: short stacking energy: -141.430 Base-Backbone interact. energy: -1.370 local terms energy: -196.329284 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -17.743 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: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -256.081518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.081518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.081518 (E_RNA) where: Base-Base interactions energy: -86.112 where: short stacking energy: -71.189 Base-Backbone interact. energy: -2.384 local terms energy: -167.586224 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -59.788 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: 0.494 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: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -307.041816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.041816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.041816 (E_RNA) where: Base-Base interactions energy: -136.693 where: short stacking energy: -86.077 Base-Backbone interact. energy: 1.327 local terms energy: -171.676420 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -5.257 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: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -954.364277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.364277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.364277 (E_RNA) where: Base-Base interactions energy: -652.613 where: short stacking energy: -300.126 Base-Backbone interact. energy: -1.893 local terms energy: -299.857707 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -64.454 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -85.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -961.498028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.498028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.498028 (E_RNA) where: Base-Base interactions energy: -649.878 where: short stacking energy: -298.024 Base-Backbone interact. energy: -1.463 local terms energy: -310.157307 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -59.682 flat angles C4'-P-C4' energy: -65.836 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -94.736 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: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -870.409107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.409107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.409107 (E_RNA) where: Base-Base interactions energy: -582.688 where: short stacking energy: -263.390 Base-Backbone interact. energy: -1.011 local terms energy: -286.710214 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -65.104 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -68.826 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: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -836.355998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.355998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.355998 (E_RNA) where: Base-Base interactions energy: -549.189 where: short stacking energy: -257.791 Base-Backbone interact. energy: 0.775 local terms energy: -287.942316 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -62.975 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -78.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -745.472018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.472018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.472018 (E_RNA) where: Base-Base interactions energy: -490.606 where: short stacking energy: -220.559 Base-Backbone interact. energy: 0.578 local terms energy: -255.443655 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -55.958 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: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -691.971893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.971893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.971893 (E_RNA) where: Base-Base interactions energy: -460.669 where: short stacking energy: -211.301 Base-Backbone interact. energy: -1.229 local terms energy: -230.073421 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -554.938414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.938414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.938414 (E_RNA) where: Base-Base interactions energy: -348.417 where: short stacking energy: -183.069 Base-Backbone interact. energy: 2.120 local terms energy: -208.640867 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -58.482 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -457.283419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.283419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.283419 (E_RNA) where: Base-Base interactions energy: -256.525 where: short stacking energy: -134.174 Base-Backbone interact. energy: 0.335 local terms energy: -201.093170 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -39.205 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: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -307.783274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.783274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.783274 (E_RNA) where: Base-Base interactions energy: -111.145 where: short stacking energy: -81.788 Base-Backbone interact. energy: -0.074 local terms energy: -196.564553 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -230.194420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.194420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.194420 (E_RNA) where: Base-Base interactions energy: -83.123 where: short stacking energy: -71.982 Base-Backbone interact. energy: 0.613 local terms energy: -147.684370 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -56.294 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: 11.360 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: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -965.221367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.221367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.221367 (E_RNA) where: Base-Base interactions energy: -664.526 where: short stacking energy: -290.252 Base-Backbone interact. energy: -1.428 local terms energy: -299.267296 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -64.917 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -83.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -944.094803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.094803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.094803 (E_RNA) where: Base-Base interactions energy: -639.527 where: short stacking energy: -285.783 Base-Backbone interact. energy: -2.308 local terms energy: -302.259555 where: bonds (distance) C4'-P energy: -54.021 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -66.082 flat angles P-C4'-P energy: -46.607 tors. eta vs tors. theta energy: -80.506 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: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -854.090443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.090443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.090443 (E_RNA) where: Base-Base interactions energy: -580.474 where: short stacking energy: -252.492 Base-Backbone interact. energy: 1.278 local terms energy: -274.894545 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -63.518 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -63.645 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: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -819.354878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.354878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.354878 (E_RNA) where: Base-Base interactions energy: -537.476 where: short stacking energy: -235.573 Base-Backbone interact. energy: 1.135 local terms energy: -283.013410 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -70.945 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -68.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -742.366052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.366052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.366052 (E_RNA) where: Base-Base interactions energy: -468.099 where: short stacking energy: -224.540 Base-Backbone interact. energy: -1.345 local terms energy: -272.921967 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -63.675 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -45.439 tors. eta vs tors. theta energy: -61.367 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: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -680.684214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.684214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.684214 (E_RNA) where: Base-Base interactions energy: -454.150 where: short stacking energy: -200.408 Base-Backbone interact. energy: -0.453 local terms energy: -226.080757 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -54.429 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: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -570.050265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.050265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.050265 (E_RNA) where: Base-Base interactions energy: -346.595 where: short stacking energy: -176.775 Base-Backbone interact. energy: 0.463 local terms energy: -223.918214 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -43.066 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: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -459.735662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.735662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.735662 (E_RNA) where: Base-Base interactions energy: -246.491 where: short stacking energy: -118.386 Base-Backbone interact. energy: -2.599 local terms energy: -210.645494 where: bonds (distance) C4'-P energy: -64.970 bonds (distance) P-C4' energy: -58.961 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -253.417350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.417350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.417350 (E_RNA) where: Base-Base interactions energy: -88.724 where: short stacking energy: -75.151 Base-Backbone interact. energy: 0.736 local terms energy: -165.429541 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -0.089 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: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -240.327481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.327481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.327481 (E_RNA) where: Base-Base interactions energy: -114.087 where: short stacking energy: -62.044 Base-Backbone interact. energy: 1.227 local terms energy: -127.467934 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: 10.993 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: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -972.591490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.591490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.591490 (E_RNA) where: Base-Base interactions energy: -656.794 where: short stacking energy: -300.540 Base-Backbone interact. energy: 0.921 local terms energy: -316.718809 where: bonds (distance) C4'-P energy: -61.195 bonds (distance) P-C4' energy: -63.450 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -48.247 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: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -936.202327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.202327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.202327 (E_RNA) where: Base-Base interactions energy: -629.261 where: short stacking energy: -270.764 Base-Backbone interact. energy: 1.161 local terms energy: -308.101766 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -67.117 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -87.404 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: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -870.959237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.959237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.959237 (E_RNA) where: Base-Base interactions energy: -570.485 where: short stacking energy: -255.219 Base-Backbone interact. energy: -1.388 local terms energy: -299.086646 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -60.931 flat angles C4'-P-C4' energy: -64.807 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -77.096 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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -808.609750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.609750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.609750 (E_RNA) where: Base-Base interactions energy: -539.965 where: short stacking energy: -235.273 Base-Backbone interact. energy: -1.047 local terms energy: -267.597131 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -61.516 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -43.051 tors. eta vs tors. theta energy: -59.214 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: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -762.051688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.051688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.051688 (E_RNA) where: Base-Base interactions energy: -500.192 where: short stacking energy: -236.512 Base-Backbone interact. energy: -0.897 local terms energy: -260.962864 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -41.638 tors. eta vs tors. theta energy: -70.642 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: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -678.165977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.165977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.165977 (E_RNA) where: Base-Base interactions energy: -440.683 where: short stacking energy: -206.281 Base-Backbone interact. energy: -0.567 local terms energy: -236.916146 where: bonds (distance) C4'-P energy: -57.830 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -552.901733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.901733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.901733 (E_RNA) where: Base-Base interactions energy: -340.622 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.820 local terms energy: -211.459773 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -461.996264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.996264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.996264 (E_RNA) where: Base-Base interactions energy: -239.445 where: short stacking energy: -125.723 Base-Backbone interact. energy: -2.238 local terms energy: -220.313701 where: bonds (distance) C4'-P energy: -60.464 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -258.336766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.336766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.336766 (E_RNA) where: Base-Base interactions energy: -90.589 where: short stacking energy: -80.486 Base-Backbone interact. energy: -0.859 local terms energy: -166.889049 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: 3.414 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: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -248.557589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.557589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.557589 (E_RNA) where: Base-Base interactions energy: -97.151 where: short stacking energy: -64.259 Base-Backbone interact. energy: 2.346 local terms energy: -153.751958 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: 7.372 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: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -970.091147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.091147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.091147 (E_RNA) where: Base-Base interactions energy: -657.004 where: short stacking energy: -288.256 Base-Backbone interact. energy: 1.223 local terms energy: -314.309996 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -51.697 tors. eta vs tors. theta energy: -87.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -899.393116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.393116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.393116 (E_RNA) where: Base-Base interactions energy: -588.315 where: short stacking energy: -260.386 Base-Backbone interact. energy: -3.796 local terms energy: -307.281395 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -64.652 flat angles C4'-P-C4' energy: -64.816 flat angles P-C4'-P energy: -40.679 tors. eta vs tors. theta energy: -81.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -920.399813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.399813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.399813 (E_RNA) where: Base-Base interactions energy: -615.039 where: short stacking energy: -269.167 Base-Backbone interact. energy: -1.816 local terms energy: -303.544369 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -62.144 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -37.220 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: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -804.319259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.319259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.319259 (E_RNA) where: Base-Base interactions energy: -532.677 where: short stacking energy: -229.357 Base-Backbone interact. energy: 0.234 local terms energy: -271.875916 where: bonds (distance) C4'-P energy: -58.003 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -68.819 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: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -768.667081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.667081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.667081 (E_RNA) where: Base-Base interactions energy: -496.838 where: short stacking energy: -230.917 Base-Backbone interact. energy: -0.484 local terms energy: -271.345637 where: bonds (distance) C4'-P energy: -58.524 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -60.808 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: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -660.376745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.376745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.376745 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -193.190 Base-Backbone interact. energy: -1.068 local terms energy: -222.868455 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -49.640 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: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -528.119219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.119219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.119219 (E_RNA) where: Base-Base interactions energy: -303.693 where: short stacking energy: -141.504 Base-Backbone interact. energy: -0.596 local terms energy: -223.829566 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -30.402 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -443.104034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.104034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.104034 (E_RNA) where: Base-Base interactions energy: -249.926 where: short stacking energy: -120.990 Base-Backbone interact. energy: -0.043 local terms energy: -193.135400 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -62.385 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -15.903 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: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -251.938349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.938349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.938349 (E_RNA) where: Base-Base interactions energy: -91.376 where: short stacking energy: -78.149 Base-Backbone interact. energy: 0.544 local terms energy: -161.106838 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: 6.849 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: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -254.140313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.140313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.140313 (E_RNA) where: Base-Base interactions energy: -97.255 where: short stacking energy: -91.648 Base-Backbone interact. energy: 0.450 local terms energy: -157.335372 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: 0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -960.165336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.165336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.165336 (E_RNA) where: Base-Base interactions energy: -653.186 where: short stacking energy: -289.493 Base-Backbone interact. energy: -2.491 local terms energy: -304.488927 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -62.226 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -86.403 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: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -905.068968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.068968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.068968 (E_RNA) where: Base-Base interactions energy: -600.311 where: short stacking energy: -264.242 Base-Backbone interact. energy: -1.660 local terms energy: -303.098134 where: bonds (distance) C4'-P energy: -57.412 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -69.892 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -73.340 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: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -908.074774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.074774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.074774 (E_RNA) where: Base-Base interactions energy: -613.147 where: short stacking energy: -269.312 Base-Backbone interact. energy: -1.227 local terms energy: -293.700776 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -64.021 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -77.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -844.385865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.385865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.385865 (E_RNA) where: Base-Base interactions energy: -564.612 where: short stacking energy: -265.775 Base-Backbone interact. energy: 0.832 local terms energy: -280.605820 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -44.110 tors. eta vs tors. theta energy: -78.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -723.260786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.260786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.260786 (E_RNA) where: Base-Base interactions energy: -467.269 where: short stacking energy: -210.711 Base-Backbone interact. energy: -0.569 local terms energy: -255.422397 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -62.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -677.389219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.389219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.389219 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -201.696 Base-Backbone interact. energy: -0.264 local terms energy: -240.784479 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -59.235 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -54.084 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: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -539.139559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.139559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.139559 (E_RNA) where: Base-Base interactions energy: -322.573 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.402 local terms energy: -216.164950 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -56.641 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -42.255 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: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -489.873925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.873925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.873925 (E_RNA) where: Base-Base interactions energy: -311.607 where: short stacking energy: -158.017 Base-Backbone interact. energy: -3.526 local terms energy: -174.741044 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -56.398 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -255.742685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.742685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.742685 (E_RNA) where: Base-Base interactions energy: -84.957 where: short stacking energy: -70.445 Base-Backbone interact. energy: 0.273 local terms energy: -171.059392 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -60.836 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: 8.682 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: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -258.041579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.041579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.041579 (E_RNA) where: Base-Base interactions energy: -121.084 where: short stacking energy: -74.931 Base-Backbone interact. energy: -1.034 local terms energy: -135.923594 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -60.229 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: 16.716 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: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -967.289499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.289499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.289499 (E_RNA) where: Base-Base interactions energy: -647.296 where: short stacking energy: -288.622 Base-Backbone interact. energy: -0.235 local terms energy: -319.759167 where: bonds (distance) C4'-P energy: -64.469 bonds (distance) P-C4' energy: -60.383 flat angles C4'-P-C4' energy: -71.812 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -83.646 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: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -914.940573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.940573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.940573 (E_RNA) where: Base-Base interactions energy: -624.323 where: short stacking energy: -259.544 Base-Backbone interact. energy: -1.791 local terms energy: -288.827179 where: bonds (distance) C4'-P energy: -60.328 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -78.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -873.689857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.689857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.689857 (E_RNA) where: Base-Base interactions energy: -582.305 where: short stacking energy: -248.112 Base-Backbone interact. energy: 0.291 local terms energy: -291.676324 where: bonds (distance) C4'-P energy: -53.693 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -44.622 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: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -817.663099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.663099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.663099 (E_RNA) where: Base-Base interactions energy: -554.854 where: short stacking energy: -247.301 Base-Backbone interact. energy: 0.383 local terms energy: -263.192373 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -65.456 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -66.644 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: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -758.210853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.210853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.210853 (E_RNA) where: Base-Base interactions energy: -499.537 where: short stacking energy: -229.174 Base-Backbone interact. energy: -0.766 local terms energy: -257.908489 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -63.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -681.308188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.308188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.308188 (E_RNA) where: Base-Base interactions energy: -437.159 where: short stacking energy: -189.341 Base-Backbone interact. energy: -1.174 local terms energy: -242.974757 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -48.172 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: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -555.719713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.719713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719713 (E_RNA) where: Base-Base interactions energy: -326.281 where: short stacking energy: -173.977 Base-Backbone interact. energy: -0.027 local terms energy: -229.411868 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -509.666078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.666078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.666078 (E_RNA) where: Base-Base interactions energy: -300.491 where: short stacking energy: -142.492 Base-Backbone interact. energy: -1.308 local terms energy: -207.867109 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -289.077255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.077255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.077255 (E_RNA) where: Base-Base interactions energy: -105.610 where: short stacking energy: -86.321 Base-Backbone interact. energy: -1.750 local terms energy: -181.716564 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -233.141222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.141222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.141222 (E_RNA) where: Base-Base interactions energy: -87.341 where: short stacking energy: -68.370 Base-Backbone interact. energy: -1.064 local terms energy: -144.736581 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -963.789606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.789606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.789606 (E_RNA) where: Base-Base interactions energy: -659.786 where: short stacking energy: -294.912 Base-Backbone interact. energy: -1.657 local terms energy: -302.347009 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -59.141 flat angles C4'-P-C4' energy: -69.018 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -85.102 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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -920.026869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.026869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.026869 (E_RNA) where: Base-Base interactions energy: -622.863 where: short stacking energy: -251.288 Base-Backbone interact. energy: -1.440 local terms energy: -295.723942 where: bonds (distance) C4'-P energy: -63.954 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -47.894 tors. eta vs tors. theta energy: -76.817 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: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -862.888273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.888273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.888273 (E_RNA) where: Base-Base interactions energy: -573.625 where: short stacking energy: -251.594 Base-Backbone interact. energy: -1.948 local terms energy: -287.314825 where: bonds (distance) C4'-P energy: -61.477 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -60.254 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -73.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -813.507350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.507350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.507350 (E_RNA) where: Base-Base interactions energy: -535.221 where: short stacking energy: -231.963 Base-Backbone interact. energy: -0.401 local terms energy: -277.885637 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -75.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -756.357235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.357235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.357235 (E_RNA) where: Base-Base interactions energy: -507.097 where: short stacking energy: -227.508 Base-Backbone interact. energy: -1.161 local terms energy: -248.098620 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -28.352 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: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -678.255970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.255970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.255970 (E_RNA) where: Base-Base interactions energy: -452.744 where: short stacking energy: -202.569 Base-Backbone interact. energy: 1.104 local terms energy: -226.615833 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -567.982339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.982339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.982339 (E_RNA) where: Base-Base interactions energy: -333.015 where: short stacking energy: -180.079 Base-Backbone interact. energy: -0.573 local terms energy: -234.394520 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -37.087 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: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -459.603629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.603629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.603629 (E_RNA) where: Base-Base interactions energy: -283.514 where: short stacking energy: -131.825 Base-Backbone interact. energy: -1.310 local terms energy: -174.779584 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -23.613 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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -277.046441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.046441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.046441 (E_RNA) where: Base-Base interactions energy: -94.401 where: short stacking energy: -86.915 Base-Backbone interact. energy: -1.330 local terms energy: -181.315282 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: 0.227 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: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -265.658459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.658459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.658459 (E_RNA) where: Base-Base interactions energy: -108.837 where: short stacking energy: -75.683 Base-Backbone interact. energy: -1.689 local terms energy: -155.133265 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: 3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -959.927341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.927341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.927341 (E_RNA) where: Base-Base interactions energy: -656.408 where: short stacking energy: -297.937 Base-Backbone interact. energy: -0.415 local terms energy: -303.104990 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -72.011 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -84.819 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: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -925.391096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.391096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.391096 (E_RNA) where: Base-Base interactions energy: -614.823 where: short stacking energy: -275.218 Base-Backbone interact. energy: -1.142 local terms energy: -309.426108 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -84.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -884.464920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.464920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.464920 (E_RNA) where: Base-Base interactions energy: -607.576 where: short stacking energy: -260.178 Base-Backbone interact. energy: -1.359 local terms energy: -275.530297 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -58.145 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -77.857 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: 327 Temperature: 1.050000 Total energy: -838.436104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.436104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.436104 (E_RNA) where: Base-Base interactions energy: -569.035 where: short stacking energy: -270.930 Base-Backbone interact. energy: -0.508 local terms energy: -268.894013 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -81.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -740.237205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.237205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.237205 (E_RNA) where: Base-Base interactions energy: -499.089 where: short stacking energy: -217.377 Base-Backbone interact. energy: -0.304 local terms energy: -240.844080 where: bonds (distance) C4'-P energy: -60.554 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -47.128 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -692.662455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.662455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.662455 (E_RNA) where: Base-Base interactions energy: -462.915 where: short stacking energy: -201.514 Base-Backbone interact. energy: 0.576 local terms energy: -230.323164 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -54.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -569.674553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.674553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.674553 (E_RNA) where: Base-Base interactions energy: -349.117 where: short stacking energy: -169.397 Base-Backbone interact. energy: 1.081 local terms energy: -221.638541 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -482.915879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.915879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.915879 (E_RNA) where: Base-Base interactions energy: -270.589 where: short stacking energy: -154.378 Base-Backbone interact. energy: 0.409 local terms energy: -212.736313 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -271.739454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.739454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.739454 (E_RNA) where: Base-Base interactions energy: -102.839 where: short stacking energy: -72.510 Base-Backbone interact. energy: -0.910 local terms energy: -167.989852 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -11.428 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: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -236.949836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.949836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.949836 (E_RNA) where: Base-Base interactions energy: -84.408 where: short stacking energy: -79.335 Base-Backbone interact. energy: 0.442 local terms energy: -152.984455 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -57.722 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: 7.253 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: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -956.236019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.236019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.236019 (E_RNA) where: Base-Base interactions energy: -644.403 where: short stacking energy: -280.105 Base-Backbone interact. energy: -0.654 local terms energy: -311.178155 where: bonds (distance) C4'-P energy: -57.515 bonds (distance) P-C4' energy: -57.191 flat angles C4'-P-C4' energy: -67.440 flat angles P-C4'-P energy: -41.602 tors. eta vs tors. theta energy: -87.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -934.385338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.385338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.385338 (E_RNA) where: Base-Base interactions energy: -630.207 where: short stacking energy: -286.185 Base-Backbone interact. energy: 0.575 local terms energy: -304.753623 where: bonds (distance) C4'-P energy: -58.873 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -64.147 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -85.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -867.810060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.810060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.810060 (E_RNA) where: Base-Base interactions energy: -583.576 where: short stacking energy: -250.904 Base-Backbone interact. energy: -1.667 local terms energy: -282.567098 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -66.979 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -72.961 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: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -839.316328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.316328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.316328 (E_RNA) where: Base-Base interactions energy: -564.106 where: short stacking energy: -255.231 Base-Backbone interact. energy: -1.237 local terms energy: -273.973383 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -67.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -742.094108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.094108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.094108 (E_RNA) where: Base-Base interactions energy: -470.654 where: short stacking energy: -200.563 Base-Backbone interact. energy: 0.568 local terms energy: -272.008898 where: bonds (distance) C4'-P energy: -56.029 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -55.636 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: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -679.377881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.377881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.377881 (E_RNA) where: Base-Base interactions energy: -445.715 where: short stacking energy: -181.887 Base-Backbone interact. energy: 0.530 local terms energy: -234.192784 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -61.297 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -37.887 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: 328 Temperature: 1.200000 Total energy: -552.172137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.172137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.172137 (E_RNA) where: Base-Base interactions energy: -311.492 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.951 local terms energy: -239.729648 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -488.295260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.295260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.295260 (E_RNA) where: Base-Base interactions energy: -285.098 where: short stacking energy: -141.643 Base-Backbone interact. energy: -0.073 local terms energy: -203.124697 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -24.541 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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -270.738276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.738276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.738276 (E_RNA) where: Base-Base interactions energy: -89.290 where: short stacking energy: -69.125 Base-Backbone interact. energy: -0.860 local terms energy: -180.587951 where: bonds (distance) C4'-P energy: -59.042 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: 3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -241.693145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.693145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.693145 (E_RNA) where: Base-Base interactions energy: -74.225 where: short stacking energy: -73.697 Base-Backbone interact. energy: 0.939 local terms energy: -168.406276 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -9.363 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: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -967.869584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.869584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.869584 (E_RNA) where: Base-Base interactions energy: -656.400 where: short stacking energy: -290.402 Base-Backbone interact. energy: -1.839 local terms energy: -309.630641 where: bonds (distance) C4'-P energy: -57.215 bonds (distance) P-C4' energy: -55.296 flat angles C4'-P-C4' energy: -65.322 flat angles P-C4'-P energy: -43.977 tors. eta vs tors. theta energy: -87.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -931.650698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.650698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.650698 (E_RNA) where: Base-Base interactions energy: -615.643 where: short stacking energy: -269.357 Base-Backbone interact. energy: 0.405 local terms energy: -316.412656 where: bonds (distance) C4'-P energy: -58.726 bonds (distance) P-C4' energy: -59.173 flat angles C4'-P-C4' energy: -68.497 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -83.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -854.652622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.652622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.652622 (E_RNA) where: Base-Base interactions energy: -563.083 where: short stacking energy: -258.463 Base-Backbone interact. energy: -0.566 local terms energy: -291.003993 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -65.467 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -51.428 tors. eta vs tors. theta energy: -76.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -816.830628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.830628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.830628 (E_RNA) where: Base-Base interactions energy: -532.225 where: short stacking energy: -232.919 Base-Backbone interact. energy: -1.642 local terms energy: -282.964372 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -47.668 tors. eta vs tors. theta energy: -69.141 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: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -754.978115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.978115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.978115 (E_RNA) where: Base-Base interactions energy: -490.206 where: short stacking energy: -204.706 Base-Backbone interact. energy: -0.894 local terms energy: -263.877911 where: bonds (distance) C4'-P energy: -53.733 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -61.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -682.931072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.931072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.931072 (E_RNA) where: Base-Base interactions energy: -445.690 where: short stacking energy: -189.488 Base-Backbone interact. energy: -0.731 local terms energy: -236.510411 where: bonds (distance) C4'-P energy: -53.303 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -557.164742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.164742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.164742 (E_RNA) where: Base-Base interactions energy: -324.722 where: short stacking energy: -160.682 Base-Backbone interact. energy: 2.062 local terms energy: -234.504564 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -41.722 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: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -508.272860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.272860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.272860 (E_RNA) where: Base-Base interactions energy: -298.676 where: short stacking energy: -143.306 Base-Backbone interact. energy: -0.397 local terms energy: -209.200619 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -303.374333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.374333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.374333 (E_RNA) where: Base-Base interactions energy: -122.410 where: short stacking energy: -104.027 Base-Backbone interact. energy: -1.052 local terms energy: -179.911950 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -17.255 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -244.210413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.210413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.210413 (E_RNA) where: Base-Base interactions energy: -99.610 where: short stacking energy: -76.365 Base-Backbone interact. energy: 0.318 local terms energy: -144.918594 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: 13.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -944.664841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.664841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.664841 (E_RNA) where: Base-Base interactions energy: -640.087 where: short stacking energy: -281.275 Base-Backbone interact. energy: -1.546 local terms energy: -303.032527 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -65.780 flat angles P-C4'-P energy: -45.290 tors. eta vs tors. theta energy: -90.587 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: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -945.876199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.876199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.876199 (E_RNA) where: Base-Base interactions energy: -658.755 where: short stacking energy: -296.135 Base-Backbone interact. energy: -0.317 local terms energy: -286.804223 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -63.369 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -89.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -829.198616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.198616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.198616 (E_RNA) where: Base-Base interactions energy: -535.546 where: short stacking energy: -233.419 Base-Backbone interact. energy: -1.531 local terms energy: -292.121913 where: bonds (distance) C4'-P energy: -55.023 bonds (distance) P-C4' energy: -60.127 flat angles C4'-P-C4' energy: -64.961 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -72.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -834.394481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.394481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.394481 (E_RNA) where: Base-Base interactions energy: -568.459 where: short stacking energy: -231.986 Base-Backbone interact. energy: -2.559 local terms energy: -263.376579 where: bonds (distance) C4'-P energy: -60.794 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -58.158 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: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -742.308598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.308598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.308598 (E_RNA) where: Base-Base interactions energy: -473.883 where: short stacking energy: -204.962 Base-Backbone interact. energy: -0.238 local terms energy: -268.187612 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -60.823 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: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -652.219072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.219072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.219072 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -180.199 Base-Backbone interact. energy: -1.068 local terms energy: -228.318967 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -30.233 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: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -474.842220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.842220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.842220 (E_RNA) where: Base-Base interactions energy: -268.406 where: short stacking energy: -144.339 Base-Backbone interact. energy: 0.568 local terms energy: -207.004074 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -542.480334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.480334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.480334 (E_RNA) where: Base-Base interactions energy: -326.060 where: short stacking energy: -152.491 Base-Backbone interact. energy: 1.508 local terms energy: -217.928723 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -39.175 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: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -268.866357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.866357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.866357 (E_RNA) where: Base-Base interactions energy: -105.411 where: short stacking energy: -75.014 Base-Backbone interact. energy: -1.368 local terms energy: -162.088273 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: 9.774 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: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -249.533624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.533624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.533624 (E_RNA) where: Base-Base interactions energy: -76.160 where: short stacking energy: -71.078 Base-Backbone interact. energy: -0.049 local terms energy: -173.324745 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: 2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -953.955114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.955114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.955114 (E_RNA) where: Base-Base interactions energy: -638.313 where: short stacking energy: -294.533 Base-Backbone interact. energy: -0.443 local terms energy: -315.198752 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -65.754 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -94.250 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: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -934.685671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.685671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.685671 (E_RNA) where: Base-Base interactions energy: -617.138 where: short stacking energy: -275.835 Base-Backbone interact. energy: -1.401 local terms energy: -316.147112 where: bonds (distance) C4'-P energy: -61.937 bonds (distance) P-C4' energy: -58.178 flat angles C4'-P-C4' energy: -64.871 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -86.834 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: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -857.030931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.030931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.030931 (E_RNA) where: Base-Base interactions energy: -566.858 where: short stacking energy: -263.821 Base-Backbone interact. energy: -0.923 local terms energy: -289.249576 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -61.878 flat angles C4'-P-C4' energy: -70.600 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -71.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -835.175330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.175330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.175330 (E_RNA) where: Base-Base interactions energy: -554.978 where: short stacking energy: -241.513 Base-Backbone interact. energy: 0.921 local terms energy: -281.118821 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -69.963 flat angles P-C4'-P energy: -47.575 tors. eta vs tors. theta energy: -66.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -736.754459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.754459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.754459 (E_RNA) where: Base-Base interactions energy: -480.210 where: short stacking energy: -199.435 Base-Backbone interact. energy: 1.797 local terms energy: -258.341854 where: bonds (distance) C4'-P energy: -54.875 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -57.253 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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -640.324006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.324006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.324006 (E_RNA) where: Base-Base interactions energy: -385.182 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.437 local terms energy: -254.704983 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -57.069 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -45.892 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -507.675120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.675120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.675120 (E_RNA) where: Base-Base interactions energy: -291.867 where: short stacking energy: -139.916 Base-Backbone interact. energy: -0.270 local terms energy: -215.538928 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -20.632 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: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -515.083409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.083409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.083409 (E_RNA) where: Base-Base interactions energy: -302.148 where: short stacking energy: -149.649 Base-Backbone interact. energy: 2.361 local terms energy: -215.295967 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -29.589 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: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -289.675865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.675865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.675865 (E_RNA) where: Base-Base interactions energy: -122.868 where: short stacking energy: -77.000 Base-Backbone interact. energy: -0.119 local terms energy: -166.689386 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: 0.735 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -227.091076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.091076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.091076 (E_RNA) where: Base-Base interactions energy: -56.029 where: short stacking energy: -44.671 Base-Backbone interact. energy: 1.476 local terms energy: -172.538134 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -57.423 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: 3.008 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: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -971.276151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.276151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.276151 (E_RNA) where: Base-Base interactions energy: -668.579 where: short stacking energy: -297.315 Base-Backbone interact. energy: -0.026 local terms energy: -302.670768 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -64.897 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -88.066 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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -933.527805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.527805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.527805 (E_RNA) where: Base-Base interactions energy: -634.823 where: short stacking energy: -262.266 Base-Backbone interact. energy: 3.857 local terms energy: -302.561973 where: bonds (distance) C4'-P energy: -58.509 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -47.485 tors. eta vs tors. theta energy: -76.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -877.231832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.231832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.231832 (E_RNA) where: Base-Base interactions energy: -601.610 where: short stacking energy: -261.890 Base-Backbone interact. energy: -2.108 local terms energy: -273.513801 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -62.884 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -78.331 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: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -816.906836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.906836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.906836 (E_RNA) where: Base-Base interactions energy: -555.808 where: short stacking energy: -240.591 Base-Backbone interact. energy: -1.131 local terms energy: -259.967620 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -64.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -753.871854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.871854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.871854 (E_RNA) where: Base-Base interactions energy: -491.671 where: short stacking energy: -220.676 Base-Backbone interact. energy: 0.438 local terms energy: -262.638822 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -44.791 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: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -632.907602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.907602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.907602 (E_RNA) where: Base-Base interactions energy: -394.872 where: short stacking energy: -191.602 Base-Backbone interact. energy: -1.289 local terms energy: -236.746263 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -501.469794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.469794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.469794 (E_RNA) where: Base-Base interactions energy: -285.834 where: short stacking energy: -143.570 Base-Backbone interact. energy: 0.646 local terms energy: -216.281303 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -32.297 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -497.621009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.621009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.621009 (E_RNA) where: Base-Base interactions energy: -300.357 where: short stacking energy: -140.606 Base-Backbone interact. energy: -1.229 local terms energy: -196.035026 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -21.121 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: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -303.640485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.640485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.640485 (E_RNA) where: Base-Base interactions energy: -138.349 where: short stacking energy: -82.969 Base-Backbone interact. energy: 1.464 local terms energy: -166.755309 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -6.586 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: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -253.453459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.453459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.453459 (E_RNA) where: Base-Base interactions energy: -88.021 where: short stacking energy: -63.905 Base-Backbone interact. energy: -0.238 local terms energy: -165.194579 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -56.867 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: 5.490 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: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -959.910891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.910891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.910891 (E_RNA) where: Base-Base interactions energy: -650.869 where: short stacking energy: -291.541 Base-Backbone interact. energy: 1.162 local terms energy: -310.204210 where: bonds (distance) C4'-P energy: -56.381 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -65.617 flat angles P-C4'-P energy: -46.511 tors. eta vs tors. theta energy: -87.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -950.077925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.077925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.077925 (E_RNA) where: Base-Base interactions energy: -634.933 where: short stacking energy: -275.501 Base-Backbone interact. energy: 2.388 local terms energy: -317.533381 where: bonds (distance) C4'-P energy: -59.424 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -71.714 flat angles P-C4'-P energy: -46.949 tors. eta vs tors. theta energy: -85.638 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: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -864.123367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.123367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.123367 (E_RNA) where: Base-Base interactions energy: -574.189 where: short stacking energy: -243.973 Base-Backbone interact. energy: -1.847 local terms energy: -288.086489 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -65.540 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -68.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -783.308270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.308270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.308270 (E_RNA) where: Base-Base interactions energy: -508.252 where: short stacking energy: -229.725 Base-Backbone interact. energy: 1.871 local terms energy: -276.927643 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -61.358 flat angles C4'-P-C4' energy: -66.272 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -61.800 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -742.151776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.151776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.151776 (E_RNA) where: Base-Base interactions energy: -495.699 where: short stacking energy: -232.872 Base-Backbone interact. energy: 1.507 local terms energy: -247.959998 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -58.462 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -63.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -664.612641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.612641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.612641 (E_RNA) where: Base-Base interactions energy: -428.433 where: short stacking energy: -192.736 Base-Backbone interact. energy: -1.733 local terms energy: -234.446263 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -56.527 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -38.854 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: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -490.945707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.945707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.945707 (E_RNA) where: Base-Base interactions energy: -283.692 where: short stacking energy: -139.904 Base-Backbone interact. energy: -1.089 local terms energy: -206.165118 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -470.956299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.956299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.956299 (E_RNA) where: Base-Base interactions energy: -267.865 where: short stacking energy: -141.229 Base-Backbone interact. energy: -0.809 local terms energy: -202.282695 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -18.433 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: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -302.845087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.845087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.845087 (E_RNA) where: Base-Base interactions energy: -130.207 where: short stacking energy: -93.644 Base-Backbone interact. energy: -0.729 local terms energy: -171.909222 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -5.454 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: 333 Temperature: 1.350000 Total energy: -252.471226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.471226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.471226 (E_RNA) where: Base-Base interactions energy: -112.688 where: short stacking energy: -62.776 Base-Backbone interact. energy: 3.634 local terms energy: -143.417420 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: 2.862 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: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -961.266647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.266647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.266647 (E_RNA) where: Base-Base interactions energy: -641.931 where: short stacking energy: -283.388 Base-Backbone interact. energy: -0.228 local terms energy: -319.107212 where: bonds (distance) C4'-P energy: -49.145 bonds (distance) P-C4' energy: -67.568 flat angles C4'-P-C4' energy: -64.682 flat angles P-C4'-P energy: -48.452 tors. eta vs tors. theta energy: -89.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -933.302875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.302875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.302875 (E_RNA) where: Base-Base interactions energy: -628.393 where: short stacking energy: -274.711 Base-Backbone interact. energy: -0.814 local terms energy: -304.095834 where: bonds (distance) C4'-P energy: -59.241 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -65.435 flat angles P-C4'-P energy: -46.557 tors. eta vs tors. theta energy: -81.405 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -852.133289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.133289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.133289 (E_RNA) where: Base-Base interactions energy: -580.465 where: short stacking energy: -248.771 Base-Backbone interact. energy: 2.328 local terms energy: -273.995568 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -60.228 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -62.603 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: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -748.522590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.522590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.522590 (E_RNA) where: Base-Base interactions energy: -491.977 where: short stacking energy: -224.573 Base-Backbone interact. energy: -1.258 local terms energy: -255.287880 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -761.760329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.760329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.760329 (E_RNA) where: Base-Base interactions energy: -508.939 where: short stacking energy: -228.021 Base-Backbone interact. energy: 0.096 local terms energy: -252.917226 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -56.933 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -65.697 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: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -656.116041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.116041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.116041 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -187.169 Base-Backbone interact. energy: 1.467 local terms energy: -229.627512 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -48.717 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: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -467.863149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.863149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.863149 (E_RNA) where: Base-Base interactions energy: -259.544 where: short stacking energy: -120.543 Base-Backbone interact. energy: -1.027 local terms energy: -207.291861 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -56.098 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -485.111847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.111847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.111847 (E_RNA) where: Base-Base interactions energy: -263.906 where: short stacking energy: -134.065 Base-Backbone interact. energy: -2.642 local terms energy: -218.563599 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -57.312 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -273.182856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.182856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.182856 (E_RNA) where: Base-Base interactions energy: -111.177 where: short stacking energy: -90.995 Base-Backbone interact. energy: 1.811 local terms energy: -163.817595 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -8.881 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: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -237.814445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.814445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.814445 (E_RNA) where: Base-Base interactions energy: -91.591 where: short stacking energy: -65.409 Base-Backbone interact. energy: 0.183 local terms energy: -146.405802 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: 8.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -981.241936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.241936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.241936 (E_RNA) where: Base-Base interactions energy: -655.406 where: short stacking energy: -286.868 Base-Backbone interact. energy: -0.242 local terms energy: -325.594345 where: bonds (distance) C4'-P energy: -61.307 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -72.651 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -90.148 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: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -930.763158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.763158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.763158 (E_RNA) where: Base-Base interactions energy: -632.837 where: short stacking energy: -283.929 Base-Backbone interact. energy: -0.451 local terms energy: -297.474858 where: bonds (distance) C4'-P energy: -58.695 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -62.370 flat angles P-C4'-P energy: -44.631 tors. eta vs tors. theta energy: -79.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -832.611566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.611566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.611566 (E_RNA) where: Base-Base interactions energy: -553.330 where: short stacking energy: -234.236 Base-Backbone interact. energy: -1.121 local terms energy: -278.160386 where: bonds (distance) C4'-P energy: -57.842 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -58.143 flat angles P-C4'-P energy: -44.634 tors. eta vs tors. theta energy: -61.448 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: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -785.929416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.929416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.929416 (E_RNA) where: Base-Base interactions energy: -525.557 where: short stacking energy: -237.734 Base-Backbone interact. energy: -0.955 local terms energy: -259.417653 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -65.150 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -56.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -763.200106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.200106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.200106 (E_RNA) where: Base-Base interactions energy: -492.068 where: short stacking energy: -206.463 Base-Backbone interact. energy: -0.424 local terms energy: -270.707711 where: bonds (distance) C4'-P energy: -62.747 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -63.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -671.457380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.457380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.457380 (E_RNA) where: Base-Base interactions energy: -443.801 where: short stacking energy: -203.285 Base-Backbone interact. energy: -0.131 local terms energy: -227.524895 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -54.875 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: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -490.370057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.370057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.370057 (E_RNA) where: Base-Base interactions energy: -287.050 where: short stacking energy: -132.242 Base-Backbone interact. energy: 1.902 local terms energy: -205.221806 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -65.623 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -27.930 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: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -451.814834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.814834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.814834 (E_RNA) where: Base-Base interactions energy: -266.593 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.968 local terms energy: -184.254693 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -19.883 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -278.496627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.496627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.496627 (E_RNA) where: Base-Base interactions energy: -130.983 where: short stacking energy: -100.412 Base-Backbone interact. energy: 0.958 local terms energy: -148.471241 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -2.215 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -247.576732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.576732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.576732 (E_RNA) where: Base-Base interactions energy: -105.275 where: short stacking energy: -90.547 Base-Backbone interact. energy: 0.280 local terms energy: -142.582029 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: 8.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -959.718316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.718316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.718316 (E_RNA) where: Base-Base interactions energy: -650.021 where: short stacking energy: -286.371 Base-Backbone interact. energy: -0.349 local terms energy: -309.348018 where: bonds (distance) C4'-P energy: -59.462 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -64.556 flat angles P-C4'-P energy: -44.184 tors. eta vs tors. theta energy: -85.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -960.126034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.126034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.126034 (E_RNA) where: Base-Base interactions energy: -667.013 where: short stacking energy: -295.142 Base-Backbone interact. energy: -0.273 local terms energy: -292.839582 where: bonds (distance) C4'-P energy: -58.273 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -84.812 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: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -798.793134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.793134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.793134 (E_RNA) where: Base-Base interactions energy: -527.770 where: short stacking energy: -238.410 Base-Backbone interact. energy: 0.181 local terms energy: -271.203944 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -61.173 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -63.148 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: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -829.022823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.022823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.022823 (E_RNA) where: Base-Base interactions energy: -548.131 where: short stacking energy: -231.219 Base-Backbone interact. energy: -2.382 local terms energy: -278.509462 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -45.174 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -754.437963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.437963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.437963 (E_RNA) where: Base-Base interactions energy: -493.935 where: short stacking energy: -218.203 Base-Backbone interact. energy: -0.870 local terms energy: -259.632961 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -57.761 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -59.027 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -673.441473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.441473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.441473 (E_RNA) where: Base-Base interactions energy: -438.340 where: short stacking energy: -190.821 Base-Backbone interact. energy: -1.318 local terms energy: -233.783362 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -61.587 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -35.049 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: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -518.009182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.009182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.009182 (E_RNA) where: Base-Base interactions energy: -316.357 where: short stacking energy: -153.531 Base-Backbone interact. energy: -1.881 local terms energy: -199.771365 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -24.628 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: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -465.698495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.698495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.698495 (E_RNA) where: Base-Base interactions energy: -265.957 where: short stacking energy: -148.955 Base-Backbone interact. energy: -1.361 local terms energy: -198.380248 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -27.269 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: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -285.415372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.415372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.415372 (E_RNA) where: Base-Base interactions energy: -89.034 where: short stacking energy: -82.944 Base-Backbone interact. energy: -0.807 local terms energy: -195.574582 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -11.714 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: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -235.012757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.012757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.012757 (E_RNA) where: Base-Base interactions energy: -76.629 where: short stacking energy: -71.853 Base-Backbone interact. energy: -0.486 local terms energy: -157.897478 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -57.044 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: 0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -963.004064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.004064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.004064 (E_RNA) where: Base-Base interactions energy: -641.393 where: short stacking energy: -299.910 Base-Backbone interact. energy: -0.383 local terms energy: -321.227994 where: bonds (distance) C4'-P energy: -70.969 bonds (distance) P-C4' energy: -58.383 flat angles C4'-P-C4' energy: -65.204 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -84.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -944.111704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.111704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.111704 (E_RNA) where: Base-Base interactions energy: -640.563 where: short stacking energy: -276.914 Base-Backbone interact. energy: 0.297 local terms energy: -303.845887 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -69.427 flat angles P-C4'-P energy: -44.718 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: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -797.909241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.909241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.909241 (E_RNA) where: Base-Base interactions energy: -527.484 where: short stacking energy: -236.837 Base-Backbone interact. energy: 0.123 local terms energy: -270.547644 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -63.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -816.304592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.304592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.304592 (E_RNA) where: Base-Base interactions energy: -544.807 where: short stacking energy: -231.188 Base-Backbone interact. energy: 0.352 local terms energy: -271.849271 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -66.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -762.175049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.175049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.175049 (E_RNA) where: Base-Base interactions energy: -504.924 where: short stacking energy: -228.228 Base-Backbone interact. energy: -0.871 local terms energy: -256.379929 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -65.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -644.579060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.579060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.579060 (E_RNA) where: Base-Base interactions energy: -409.990 where: short stacking energy: -197.348 Base-Backbone interact. energy: -0.892 local terms energy: -233.697093 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -41.485 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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -532.089479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.089479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.089479 (E_RNA) where: Base-Base interactions energy: -315.843 where: short stacking energy: -152.594 Base-Backbone interact. energy: 0.537 local terms energy: -216.784155 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -25.129 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -481.842527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.842527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.842527 (E_RNA) where: Base-Base interactions energy: -274.324 where: short stacking energy: -137.465 Base-Backbone interact. energy: 0.014 local terms energy: -207.532102 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -20.867 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: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -276.014909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.014909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.014909 (E_RNA) where: Base-Base interactions energy: -119.181 where: short stacking energy: -99.938 Base-Backbone interact. energy: 0.826 local terms energy: -157.659193 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: 0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -273.713196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.713196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.713196 (E_RNA) where: Base-Base interactions energy: -109.863 where: short stacking energy: -90.924 Base-Backbone interact. energy: 0.553 local terms energy: -164.402770 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: 7.508 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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -964.498895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.498895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.498895 (E_RNA) where: Base-Base interactions energy: -644.628 where: short stacking energy: -290.485 Base-Backbone interact. energy: -1.894 local terms energy: -317.976866 where: bonds (distance) C4'-P energy: -64.865 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -65.643 flat angles P-C4'-P energy: -46.661 tors. eta vs tors. theta energy: -84.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -939.207643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.207643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.207643 (E_RNA) where: Base-Base interactions energy: -641.748 where: short stacking energy: -261.943 Base-Backbone interact. energy: -1.558 local terms energy: -295.901569 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -64.351 flat angles P-C4'-P energy: -41.584 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: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -864.621457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.621457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.621457 (E_RNA) where: Base-Base interactions energy: -588.945 where: short stacking energy: -249.171 Base-Backbone interact. energy: -1.881 local terms energy: -273.796020 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -73.256 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -783.221203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.221203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.221203 (E_RNA) where: Base-Base interactions energy: -510.366 where: short stacking energy: -231.033 Base-Backbone interact. energy: 1.366 local terms energy: -274.221186 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -60.995 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -746.339248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.339248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.339248 (E_RNA) where: Base-Base interactions energy: -489.110 where: short stacking energy: -217.345 Base-Backbone interact. energy: -2.541 local terms energy: -254.688351 where: bonds (distance) C4'-P energy: -58.498 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -58.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -635.801348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.801348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.801348 (E_RNA) where: Base-Base interactions energy: -416.412 where: short stacking energy: -187.868 Base-Backbone interact. energy: -1.098 local terms energy: -218.291426 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -502.264515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.264515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.264515 (E_RNA) where: Base-Base interactions energy: -302.318 where: short stacking energy: -162.383 Base-Backbone interact. energy: 0.371 local terms energy: -200.317164 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -34.030 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: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -506.875129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.875129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.875129 (E_RNA) where: Base-Base interactions energy: -274.752 where: short stacking energy: -150.549 Base-Backbone interact. energy: -0.686 local terms energy: -231.437800 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -247.145422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.145422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.145422 (E_RNA) where: Base-Base interactions energy: -81.182 where: short stacking energy: -78.209 Base-Backbone interact. energy: -0.368 local terms energy: -165.595678 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -0.169 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: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -223.998004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.998004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.998004 (E_RNA) where: Base-Base interactions energy: -54.715 where: short stacking energy: -50.527 Base-Backbone interact. energy: 1.139 local terms energy: -170.421692 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -31.541 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: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -968.595294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.595294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.595294 (E_RNA) where: Base-Base interactions energy: -660.984 where: short stacking energy: -286.277 Base-Backbone interact. energy: -2.242 local terms energy: -305.369142 where: bonds (distance) C4'-P energy: -61.981 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -57.952 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -89.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -936.565716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.565716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.565716 (E_RNA) where: Base-Base interactions energy: -631.640 where: short stacking energy: -281.403 Base-Backbone interact. energy: -0.383 local terms energy: -304.542935 where: bonds (distance) C4'-P energy: -59.698 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -67.923 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -78.437 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: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -860.297376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.297376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.297376 (E_RNA) where: Base-Base interactions energy: -579.541 where: short stacking energy: -244.854 Base-Backbone interact. energy: -2.702 local terms energy: -278.054548 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -63.257 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -66.946 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: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -771.010672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.010672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.010672 (E_RNA) where: Base-Base interactions energy: -519.182 where: short stacking energy: -235.858 Base-Backbone interact. energy: -0.493 local terms energy: -251.335272 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -65.011 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: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -767.543730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.543730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.543730 (E_RNA) where: Base-Base interactions energy: -536.288 where: short stacking energy: -226.229 Base-Backbone interact. energy: -0.260 local terms energy: -230.996109 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -52.888 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: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -667.785586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.785586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.785586 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -196.269 Base-Backbone interact. energy: -2.053 local terms energy: -240.462097 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -46.906 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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -530.717213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.717213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.717213 (E_RNA) where: Base-Base interactions energy: -338.942 where: short stacking energy: -164.714 Base-Backbone interact. energy: -1.867 local terms energy: -189.908434 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -31.271 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: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -524.328439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.328439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.328439 (E_RNA) where: Base-Base interactions energy: -319.024 where: short stacking energy: -143.265 Base-Backbone interact. energy: -0.136 local terms energy: -205.168668 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -278.790701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.790701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.790701 (E_RNA) where: Base-Base interactions energy: -106.934 where: short stacking energy: -82.425 Base-Backbone interact. energy: 0.754 local terms energy: -172.610212 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -61.792 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -1.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -245.223467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.223467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.223467 (E_RNA) where: Base-Base interactions energy: -73.630 where: short stacking energy: -57.390 Base-Backbone interact. energy: -1.139 local terms energy: -170.454966 where: bonds (distance) C4'-P energy: -57.885 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: 10.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -980.591568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.591568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.591568 (E_RNA) where: Base-Base interactions energy: -659.082 where: short stacking energy: -297.827 Base-Backbone interact. energy: -0.978 local terms energy: -320.531626 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -65.727 flat angles C4'-P-C4' energy: -62.269 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -89.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -929.672719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.672719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.672719 (E_RNA) where: Base-Base interactions energy: -629.537 where: short stacking energy: -285.672 Base-Backbone interact. energy: 1.413 local terms energy: -301.548378 where: bonds (distance) C4'-P energy: -57.334 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -65.140 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -84.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -800.821627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.821627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.821627 (E_RNA) where: Base-Base interactions energy: -522.838 where: short stacking energy: -233.499 Base-Backbone interact. energy: -0.780 local terms energy: -277.203502 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -67.604 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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -824.174619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.174619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.174619 (E_RNA) where: Base-Base interactions energy: -552.778 where: short stacking energy: -230.749 Base-Backbone interact. energy: -2.425 local terms energy: -268.971425 where: bonds (distance) C4'-P energy: -54.583 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -46.658 tors. eta vs tors. theta energy: -64.591 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: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -771.169566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.169566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.169566 (E_RNA) where: Base-Base interactions energy: -515.503 where: short stacking energy: -223.967 Base-Backbone interact. energy: 0.097 local terms energy: -255.764189 where: bonds (distance) C4'-P energy: -57.834 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -53.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -671.819699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.819699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.819699 (E_RNA) where: Base-Base interactions energy: -435.674 where: short stacking energy: -196.010 Base-Backbone interact. energy: 0.508 local terms energy: -236.653601 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -583.187201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.187201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.187201 (E_RNA) where: Base-Base interactions energy: -347.755 where: short stacking energy: -178.053 Base-Backbone interact. energy: -1.493 local terms energy: -233.938984 where: bonds (distance) C4'-P energy: -57.171 bonds (distance) P-C4' energy: -58.819 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -462.285660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.285660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.285660 (E_RNA) where: Base-Base interactions energy: -269.124 where: short stacking energy: -137.223 Base-Backbone interact. energy: 0.060 local terms energy: -193.222107 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -273.858490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.858490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.858490 (E_RNA) where: Base-Base interactions energy: -97.099 where: short stacking energy: -84.346 Base-Backbone interact. energy: -1.034 local terms energy: -175.724973 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -56.518 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -235.784368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.784368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.784368 (E_RNA) where: Base-Base interactions energy: -85.774 where: short stacking energy: -63.326 Base-Backbone interact. energy: -0.023 local terms energy: -149.987308 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -57.726 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: 7.667 tors. eta vs tors. theta energy: -0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -979.154268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.154268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.154268 (E_RNA) where: Base-Base interactions energy: -661.617 where: short stacking energy: -289.227 Base-Backbone interact. energy: -0.902 local terms energy: -316.635398 where: bonds (distance) C4'-P energy: -57.736 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -68.133 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -86.853 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: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -957.844913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.844913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.844913 (E_RNA) where: Base-Base interactions energy: -654.237 where: short stacking energy: -284.702 Base-Backbone interact. energy: 0.913 local terms energy: -304.521412 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -60.780 flat angles C4'-P-C4' energy: -64.825 flat angles P-C4'-P energy: -43.252 tors. eta vs tors. theta energy: -86.492 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: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -806.989945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.989945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.989945 (E_RNA) where: Base-Base interactions energy: -545.024 where: short stacking energy: -247.811 Base-Backbone interact. energy: -0.696 local terms energy: -261.269676 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -75.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -842.343829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.343829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.343829 (E_RNA) where: Base-Base interactions energy: -574.510 where: short stacking energy: -228.158 Base-Backbone interact. energy: -2.599 local terms energy: -265.234933 where: bonds (distance) C4'-P energy: -56.465 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -62.070 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -755.519639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.519639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.519639 (E_RNA) where: Base-Base interactions energy: -506.933 where: short stacking energy: -229.107 Base-Backbone interact. energy: 0.134 local terms energy: -248.720536 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -65.259 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: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -701.159499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.159499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.159499 (E_RNA) where: Base-Base interactions energy: -446.895 where: short stacking energy: -200.694 Base-Backbone interact. energy: -1.457 local terms energy: -252.806992 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -68.197 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -47.379 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: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -546.796234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.796234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.796234 (E_RNA) where: Base-Base interactions energy: -338.975 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.412 local terms energy: -207.408560 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -37.099 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: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -462.101312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.101312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.101312 (E_RNA) where: Base-Base interactions energy: -262.184 where: short stacking energy: -135.293 Base-Backbone interact. energy: -1.099 local terms energy: -198.818158 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -244.302482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.302482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.302482 (E_RNA) where: Base-Base interactions energy: -84.560 where: short stacking energy: -57.521 Base-Backbone interact. energy: -1.266 local terms energy: -158.476672 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: 17.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -238.597480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.597480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.597480 (E_RNA) where: Base-Base interactions energy: -83.935 where: short stacking energy: -61.072 Base-Backbone interact. energy: -0.966 local terms energy: -153.696404 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: 12.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -957.500763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.500763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.500763 (E_RNA) where: Base-Base interactions energy: -638.622 where: short stacking energy: -291.052 Base-Backbone interact. energy: -0.900 local terms energy: -317.979111 where: bonds (distance) C4'-P energy: -54.377 bonds (distance) P-C4' energy: -62.874 flat angles C4'-P-C4' energy: -65.892 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -92.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -952.498316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.498316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.498316 (E_RNA) where: Base-Base interactions energy: -640.905 where: short stacking energy: -273.053 Base-Backbone interact. energy: -0.983 local terms energy: -310.610533 where: bonds (distance) C4'-P energy: -58.770 bonds (distance) P-C4' energy: -66.026 flat angles C4'-P-C4' energy: -64.212 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -82.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -802.883230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.883230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.883230 (E_RNA) where: Base-Base interactions energy: -524.107 where: short stacking energy: -240.263 Base-Backbone interact. energy: -0.068 local terms energy: -278.708177 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -67.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -825.874535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.874535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.874535 (E_RNA) where: Base-Base interactions energy: -534.838 where: short stacking energy: -262.533 Base-Backbone interact. energy: 4.077 local terms energy: -295.113437 where: bonds (distance) C4'-P energy: -63.029 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -46.010 tors. eta vs tors. theta energy: -75.496 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: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -790.510616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.510616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.510616 (E_RNA) where: Base-Base interactions energy: -518.661 where: short stacking energy: -239.530 Base-Backbone interact. energy: -1.951 local terms energy: -269.898978 where: bonds (distance) C4'-P energy: -53.209 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -67.504 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: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -671.054934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.054934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.054934 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -195.928 Base-Backbone interact. energy: -1.296 local terms energy: -237.492794 where: bonds (distance) C4'-P energy: -57.822 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -43.268 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -520.922169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.922169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.922169 (E_RNA) where: Base-Base interactions energy: -303.608 where: short stacking energy: -176.867 Base-Backbone interact. energy: -1.562 local terms energy: -215.751694 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -58.860 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -35.891 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: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -450.178111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.178111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.178111 (E_RNA) where: Base-Base interactions energy: -254.242 where: short stacking energy: -146.340 Base-Backbone interact. energy: 0.650 local terms energy: -196.586716 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -29.802 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -262.842515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.842515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.842515 (E_RNA) where: Base-Base interactions energy: -90.387 where: short stacking energy: -81.010 Base-Backbone interact. energy: -0.354 local terms energy: -172.101035 where: bonds (distance) C4'-P energy: -55.595 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -4.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -251.280189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.280189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.280189 (E_RNA) where: Base-Base interactions energy: -93.288 where: short stacking energy: -69.745 Base-Backbone interact. energy: 0.860 local terms energy: -158.852340 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: 7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -964.525802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.525802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.525802 (E_RNA) where: Base-Base interactions energy: -646.934 where: short stacking energy: -296.315 Base-Backbone interact. energy: 0.969 local terms energy: -318.560359 where: bonds (distance) C4'-P energy: -55.579 bonds (distance) P-C4' energy: -62.237 flat angles C4'-P-C4' energy: -68.119 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -88.689 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -947.426593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.426593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.426593 (E_RNA) where: Base-Base interactions energy: -646.526 where: short stacking energy: -293.941 Base-Backbone interact. energy: -1.542 local terms energy: -299.359480 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -62.612 flat angles P-C4'-P energy: -45.519 tors. eta vs tors. theta energy: -89.241 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: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -801.228173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.228173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.228173 (E_RNA) where: Base-Base interactions energy: -514.147 where: short stacking energy: -238.273 Base-Backbone interact. energy: -1.248 local terms energy: -285.833627 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -61.386 flat angles C4'-P-C4' energy: -62.323 flat angles P-C4'-P energy: -42.626 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: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -796.244984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.244984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.244984 (E_RNA) where: Base-Base interactions energy: -519.061 where: short stacking energy: -224.524 Base-Backbone interact. energy: -0.096 local terms energy: -277.088404 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -63.528 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -40.210 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: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -784.425172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.425172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.425172 (E_RNA) where: Base-Base interactions energy: -515.855 where: short stacking energy: -232.023 Base-Backbone interact. energy: -2.031 local terms energy: -266.538557 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -63.444 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -69.113 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: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -625.797114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.797114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.797114 (E_RNA) where: Base-Base interactions energy: -398.898 where: short stacking energy: -162.231 Base-Backbone interact. energy: 0.374 local terms energy: -227.272292 where: bonds (distance) C4'-P energy: -64.060 bonds (distance) P-C4' energy: -56.270 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -32.098 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: 343 Temperature: 1.200000 Total energy: -500.125364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.125364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.125364 (E_RNA) where: Base-Base interactions energy: -283.485 where: short stacking energy: -136.183 Base-Backbone interact. energy: 0.646 local terms energy: -217.286499 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -32.916 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: 343 Temperature: 1.250000 Total energy: -425.291483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.291483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.291483 (E_RNA) where: Base-Base interactions energy: -244.920 where: short stacking energy: -130.666 Base-Backbone interact. energy: -0.007 local terms energy: -180.364492 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -22.505 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: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -265.654150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.654150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.654150 (E_RNA) where: Base-Base interactions energy: -95.101 where: short stacking energy: -68.059 Base-Backbone interact. energy: -1.560 local terms energy: -168.992684 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: 8.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -237.714001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.714001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.714001 (E_RNA) where: Base-Base interactions energy: -93.631 where: short stacking energy: -83.814 Base-Backbone interact. energy: -0.219 local terms energy: -143.864016 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -32.726 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: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -968.416913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.416913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.416913 (E_RNA) where: Base-Base interactions energy: -662.690 where: short stacking energy: -296.771 Base-Backbone interact. energy: -1.525 local terms energy: -304.202211 where: bonds (distance) C4'-P energy: -53.876 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -67.959 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -87.271 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: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -949.170804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.170804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.170804 (E_RNA) where: Base-Base interactions energy: -649.137 where: short stacking energy: -286.310 Base-Backbone interact. energy: -1.562 local terms energy: -298.471199 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -67.540 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -86.949 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: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -887.338163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.338163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.338163 (E_RNA) where: Base-Base interactions energy: -583.593 where: short stacking energy: -277.394 Base-Backbone interact. energy: -1.042 local terms energy: -302.704003 where: bonds (distance) C4'-P energy: -56.663 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -47.995 tors. eta vs tors. theta energy: -88.617 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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -784.307537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.307537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.307537 (E_RNA) where: Base-Base interactions energy: -510.289 where: short stacking energy: -232.369 Base-Backbone interact. energy: -0.538 local terms energy: -273.480085 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -63.610 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -762.403554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.403554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.403554 (E_RNA) where: Base-Base interactions energy: -503.725 where: short stacking energy: -218.931 Base-Backbone interact. energy: -0.809 local terms energy: -257.868932 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -58.678 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -55.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -647.007570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.007570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.007570 (E_RNA) where: Base-Base interactions energy: -414.987 where: short stacking energy: -195.092 Base-Backbone interact. energy: -1.018 local terms energy: -231.002514 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -37.098 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: 344 Temperature: 1.200000 Total energy: -500.241572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.241572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.241572 (E_RNA) where: Base-Base interactions energy: -293.297 where: short stacking energy: -145.756 Base-Backbone interact. energy: -1.087 local terms energy: -205.857622 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -405.948313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.948313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.948313 (E_RNA) where: Base-Base interactions energy: -215.392 where: short stacking energy: -107.193 Base-Backbone interact. energy: -0.981 local terms energy: -189.575491 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -18.832 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: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -269.544642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.544642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.544642 (E_RNA) where: Base-Base interactions energy: -88.274 where: short stacking energy: -78.231 Base-Backbone interact. energy: 0.569 local terms energy: -181.839402 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -243.746346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.746346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.746346 (E_RNA) where: Base-Base interactions energy: -86.171 where: short stacking energy: -84.095 Base-Backbone interact. energy: 2.151 local terms energy: -159.726339 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: 0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -973.218544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.218544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.218544 (E_RNA) where: Base-Base interactions energy: -683.554 where: short stacking energy: -306.304 Base-Backbone interact. energy: -1.090 local terms energy: -288.574719 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -63.405 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -88.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -940.193559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.193559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.193559 (E_RNA) where: Base-Base interactions energy: -627.858 where: short stacking energy: -277.074 Base-Backbone interact. energy: -0.495 local terms energy: -311.840431 where: bonds (distance) C4'-P energy: -59.895 bonds (distance) P-C4' energy: -62.576 flat angles C4'-P-C4' energy: -64.886 flat angles P-C4'-P energy: -41.191 tors. eta vs tors. theta energy: -83.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -889.196219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.196219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.196219 (E_RNA) where: Base-Base interactions energy: -597.067 where: short stacking energy: -253.520 Base-Backbone interact. energy: -2.088 local terms energy: -290.041390 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -59.744 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -84.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -797.017689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.017689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.017689 (E_RNA) where: Base-Base interactions energy: -529.847 where: short stacking energy: -236.936 Base-Backbone interact. energy: -0.342 local terms energy: -266.829255 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -68.911 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: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -738.953655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.953655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.953655 (E_RNA) where: Base-Base interactions energy: -486.762 where: short stacking energy: -223.238 Base-Backbone interact. energy: 0.593 local terms energy: -252.784200 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -68.433 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: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -677.418521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.418521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.418521 (E_RNA) where: Base-Base interactions energy: -443.119 where: short stacking energy: -198.697 Base-Backbone interact. energy: 0.312 local terms energy: -234.612040 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -489.576312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.576312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.576312 (E_RNA) where: Base-Base interactions energy: -281.440 where: short stacking energy: -158.835 Base-Backbone interact. energy: -1.051 local terms energy: -207.085251 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -33.747 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: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -456.826722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.826722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.826722 (E_RNA) where: Base-Base interactions energy: -255.336 where: short stacking energy: -121.285 Base-Backbone interact. energy: -0.759 local terms energy: -200.730937 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -248.678144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.678144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.678144 (E_RNA) where: Base-Base interactions energy: -80.910 where: short stacking energy: -72.824 Base-Backbone interact. energy: 1.797 local terms energy: -169.565545 where: bonds (distance) C4'-P energy: -62.308 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: 6.586 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: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -264.426057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.426057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.426057 (E_RNA) where: Base-Base interactions energy: -91.022 where: short stacking energy: -81.309 Base-Backbone interact. energy: 2.380 local terms energy: -175.784538 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -62.080 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -1.033 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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -974.750463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.750463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.750463 (E_RNA) where: Base-Base interactions energy: -668.584 where: short stacking energy: -301.811 Base-Backbone interact. energy: -2.399 local terms energy: -303.767297 where: bonds (distance) C4'-P energy: -52.983 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -66.162 flat angles P-C4'-P energy: -48.000 tors. eta vs tors. theta energy: -91.009 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -957.933554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.933554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.933554 (E_RNA) where: Base-Base interactions energy: -647.838 where: short stacking energy: -293.313 Base-Backbone interact. energy: 1.031 local terms energy: -311.127187 where: bonds (distance) C4'-P energy: -57.032 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -69.471 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -93.614 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -875.886230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.886230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.886230 (E_RNA) where: Base-Base interactions energy: -586.698 where: short stacking energy: -258.399 Base-Backbone interact. energy: -2.175 local terms energy: -287.013433 where: bonds (distance) C4'-P energy: -60.256 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -67.147 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -77.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -807.692865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.692865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.692865 (E_RNA) where: Base-Base interactions energy: -537.324 where: short stacking energy: -245.251 Base-Backbone interact. energy: -1.419 local terms energy: -268.949494 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -71.838 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: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -734.213631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.213631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.213631 (E_RNA) where: Base-Base interactions energy: -476.542 where: short stacking energy: -210.700 Base-Backbone interact. energy: -0.963 local terms energy: -256.709061 where: bonds (distance) C4'-P energy: -57.550 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -59.213 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: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -636.266487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.266487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.266487 (E_RNA) where: Base-Base interactions energy: -416.628 where: short stacking energy: -181.608 Base-Backbone interact. energy: -1.346 local terms energy: -218.292209 where: bonds (distance) C4'-P energy: -53.343 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -509.995166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.995166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.995166 (E_RNA) where: Base-Base interactions energy: -301.434 where: short stacking energy: -165.722 Base-Backbone interact. energy: 6.537 local terms energy: -215.097464 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -28.876 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: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -440.148775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.148775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.148775 (E_RNA) where: Base-Base interactions energy: -242.865 where: short stacking energy: -117.946 Base-Backbone interact. energy: -0.359 local terms energy: -196.924929 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -267.196893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.196893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.196893 (E_RNA) where: Base-Base interactions energy: -102.127 where: short stacking energy: -72.947 Base-Backbone interact. energy: 5.363 local terms energy: -170.433058 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: 5.798 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: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -237.160405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.160405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.160405 (E_RNA) where: Base-Base interactions energy: -75.962 where: short stacking energy: -76.297 Base-Backbone interact. energy: -1.375 local terms energy: -159.822716 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: 8.300 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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -987.563255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.563255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.563255 (E_RNA) where: Base-Base interactions energy: -685.263 where: short stacking energy: -296.098 Base-Backbone interact. energy: -1.562 local terms energy: -300.738550 where: bonds (distance) C4'-P energy: -58.428 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -65.373 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -86.578 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: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -929.593030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.593030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.593030 (E_RNA) where: Base-Base interactions energy: -635.593 where: short stacking energy: -283.768 Base-Backbone interact. energy: 0.686 local terms energy: -294.686624 where: bonds (distance) C4'-P energy: -60.177 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -85.715 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: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -874.963258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.963258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.963258 (E_RNA) where: Base-Base interactions energy: -605.797 where: short stacking energy: -245.089 Base-Backbone interact. energy: -0.323 local terms energy: -268.843397 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -59.297 flat angles P-C4'-P energy: -38.220 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: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -814.009297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.009297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.009297 (E_RNA) where: Base-Base interactions energy: -545.850 where: short stacking energy: -227.250 Base-Backbone interact. energy: -0.662 local terms energy: -267.497231 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -58.347 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -65.491 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: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -748.908903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.908903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.908903 (E_RNA) where: Base-Base interactions energy: -509.058 where: short stacking energy: -234.062 Base-Backbone interact. energy: 2.064 local terms energy: -241.915149 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -53.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -658.501706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.501706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.501706 (E_RNA) where: Base-Base interactions energy: -402.378 where: short stacking energy: -203.624 Base-Backbone interact. energy: -0.700 local terms energy: -255.424223 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -50.264 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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -507.041007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.041007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.041007 (E_RNA) where: Base-Base interactions energy: -314.923 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.856 local terms energy: -191.262480 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -24.782 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: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -452.882218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.882218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.882218 (E_RNA) where: Base-Base interactions energy: -253.614 where: short stacking energy: -140.108 Base-Backbone interact. energy: -0.595 local terms energy: -198.673709 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -260.577614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.577614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.577614 (E_RNA) where: Base-Base interactions energy: -99.985 where: short stacking energy: -72.397 Base-Backbone interact. energy: -0.632 local terms energy: -159.960151 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: 11.115 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: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -259.635443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.635443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.635443 (E_RNA) where: Base-Base interactions energy: -83.049 where: short stacking energy: -79.092 Base-Backbone interact. energy: -1.182 local terms energy: -175.404534 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: 7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -969.498918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.498918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.498918 (E_RNA) where: Base-Base interactions energy: -665.038 where: short stacking energy: -290.498 Base-Backbone interact. energy: -1.194 local terms energy: -303.267083 where: bonds (distance) C4'-P energy: -56.558 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -66.730 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -85.231 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: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -955.547971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.547971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.547971 (E_RNA) where: Base-Base interactions energy: -643.682 where: short stacking energy: -282.357 Base-Backbone interact. energy: -1.176 local terms energy: -310.689914 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -63.289 flat angles C4'-P-C4' energy: -68.498 flat angles P-C4'-P energy: -44.435 tors. eta vs tors. theta energy: -86.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -836.236514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.236514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.236514 (E_RNA) where: Base-Base interactions energy: -547.013 where: short stacking energy: -246.383 Base-Backbone interact. energy: -1.064 local terms energy: -288.159475 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -64.954 flat angles P-C4'-P energy: -40.081 tors. eta vs tors. theta energy: -76.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -838.097784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.097784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.097784 (E_RNA) where: Base-Base interactions energy: -556.368 where: short stacking energy: -228.390 Base-Backbone interact. energy: -1.684 local terms energy: -280.045401 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -62.756 flat angles C4'-P-C4' energy: -65.037 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -66.221 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: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -739.056113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.056113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.056113 (E_RNA) where: Base-Base interactions energy: -475.406 where: short stacking energy: -217.416 Base-Backbone interact. energy: 2.094 local terms energy: -265.743710 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -61.182 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -42.486 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: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -675.482387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.482387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.482387 (E_RNA) where: Base-Base interactions energy: -444.587 where: short stacking energy: -207.927 Base-Backbone interact. energy: -1.664 local terms energy: -229.231355 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -517.297615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.297615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.297615 (E_RNA) where: Base-Base interactions energy: -301.838 where: short stacking energy: -152.722 Base-Backbone interact. energy: -0.318 local terms energy: -215.142576 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -449.094035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.094035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.094035 (E_RNA) where: Base-Base interactions energy: -250.030 where: short stacking energy: -115.509 Base-Backbone interact. energy: -0.481 local terms energy: -198.583650 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -9.600 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: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -278.094029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.094029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.094029 (E_RNA) where: Base-Base interactions energy: -123.556 where: short stacking energy: -104.971 Base-Backbone interact. energy: -0.778 local terms energy: -153.759631 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -20.396 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -250.764764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.764764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.764764 (E_RNA) where: Base-Base interactions energy: -114.580 where: short stacking energy: -92.067 Base-Backbone interact. energy: 1.960 local terms energy: -138.144348 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: 2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -986.145884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.145884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.145884 (E_RNA) where: Base-Base interactions energy: -653.237 where: short stacking energy: -289.131 Base-Backbone interact. energy: -1.602 local terms energy: -331.306755 where: bonds (distance) C4'-P energy: -63.700 bonds (distance) P-C4' energy: -61.808 flat angles C4'-P-C4' energy: -69.090 flat angles P-C4'-P energy: -48.171 tors. eta vs tors. theta energy: -88.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -941.312276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.312276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.312276 (E_RNA) where: Base-Base interactions energy: -625.905 where: short stacking energy: -281.954 Base-Backbone interact. energy: -0.596 local terms energy: -314.811702 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -86.659 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: 349 Temperature: 1.000000 Total energy: -847.064631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.064631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.064631 (E_RNA) where: Base-Base interactions energy: -561.523 where: short stacking energy: -244.337 Base-Backbone interact. energy: -0.387 local terms energy: -285.154362 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -62.258 flat angles C4'-P-C4' energy: -64.022 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -66.292 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: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -879.153659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.153659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.153659 (E_RNA) where: Base-Base interactions energy: -586.420 where: short stacking energy: -257.503 Base-Backbone interact. energy: -2.564 local terms energy: -290.169154 where: bonds (distance) C4'-P energy: -60.292 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -57.936 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -72.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -729.008741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.008741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.008741 (E_RNA) where: Base-Base interactions energy: -479.069 where: short stacking energy: -192.510 Base-Backbone interact. energy: -1.562 local terms energy: -248.377645 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -52.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -674.673352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.673352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.673352 (E_RNA) where: Base-Base interactions energy: -425.257 where: short stacking energy: -190.400 Base-Backbone interact. energy: -0.884 local terms energy: -248.532495 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -58.195 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -538.440953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.440953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.440953 (E_RNA) where: Base-Base interactions energy: -312.208 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.944 local terms energy: -225.288823 where: bonds (distance) C4'-P energy: -56.524 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -461.230216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.230216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.230216 (E_RNA) where: Base-Base interactions energy: -239.724 where: short stacking energy: -121.997 Base-Backbone interact. energy: 0.636 local terms energy: -222.141452 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -25.982 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: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -258.036250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.036250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.036250 (E_RNA) where: Base-Base interactions energy: -85.988 where: short stacking energy: -75.735 Base-Backbone interact. energy: 0.643 local terms energy: -172.691190 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -248.388555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.388555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.388555 (E_RNA) where: Base-Base interactions energy: -79.286 where: short stacking energy: -69.799 Base-Backbone interact. energy: 0.806 local terms energy: -169.908451 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -977.525118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.525118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.525118 (E_RNA) where: Base-Base interactions energy: -656.792 where: short stacking energy: -288.605 Base-Backbone interact. energy: -0.000 local terms energy: -320.733080 where: bonds (distance) C4'-P energy: -59.744 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -63.010 flat angles P-C4'-P energy: -52.820 tors. eta vs tors. theta energy: -86.632 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -947.975334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.975334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.975334 (E_RNA) where: Base-Base interactions energy: -629.919 where: short stacking energy: -280.661 Base-Backbone interact. energy: 1.029 local terms energy: -319.085679 where: bonds (distance) C4'-P energy: -59.476 bonds (distance) P-C4' energy: -61.319 flat angles C4'-P-C4' energy: -71.438 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -87.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -887.058812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.058812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.058812 (E_RNA) where: Base-Base interactions energy: -603.122 where: short stacking energy: -255.700 Base-Backbone interact. energy: -2.324 local terms energy: -281.612925 where: bonds (distance) C4'-P energy: -55.222 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -46.778 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: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -817.831937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.831937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.831937 (E_RNA) where: Base-Base interactions energy: -550.088 where: short stacking energy: -235.675 Base-Backbone interact. energy: -1.055 local terms energy: -266.688742 where: bonds (distance) C4'-P energy: -57.951 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -60.400 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -64.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -700.552905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.552905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.552905 (E_RNA) where: Base-Base interactions energy: -446.142 where: short stacking energy: -217.568 Base-Backbone interact. energy: -0.981 local terms energy: -253.429671 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -51.659 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: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -727.811738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.811738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.811738 (E_RNA) where: Base-Base interactions energy: -468.102 where: short stacking energy: -194.652 Base-Backbone interact. energy: -2.042 local terms energy: -257.668287 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -63.089 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -39.778 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -562.829813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.829813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.829813 (E_RNA) where: Base-Base interactions energy: -341.294 where: short stacking energy: -157.709 Base-Backbone interact. energy: -1.355 local terms energy: -220.181262 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -477.099898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.099898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.099898 (E_RNA) where: Base-Base interactions energy: -273.623 where: short stacking energy: -142.625 Base-Backbone interact. energy: -0.065 local terms energy: -203.411729 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -24.469 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: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -269.002835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.002835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.002835 (E_RNA) where: Base-Base interactions energy: -105.987 where: short stacking energy: -80.370 Base-Backbone interact. energy: -1.470 local terms energy: -161.546167 where: bonds (distance) C4'-P energy: -52.381 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -233.797002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.797002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.797002 (E_RNA) where: Base-Base interactions energy: -72.596 where: short stacking energy: -62.345 Base-Backbone interact. energy: -0.514 local terms energy: -160.686547 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: 15.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -973.976930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.976930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.976930 (E_RNA) where: Base-Base interactions energy: -666.471 where: short stacking energy: -296.851 Base-Backbone interact. energy: -0.502 local terms energy: -307.003776 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -65.554 flat angles P-C4'-P energy: -50.823 tors. eta vs tors. theta energy: -86.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -958.522215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.522215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.522215 (E_RNA) where: Base-Base interactions energy: -644.740 where: short stacking energy: -305.736 Base-Backbone interact. energy: -1.333 local terms energy: -312.449895 where: bonds (distance) C4'-P energy: -61.583 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -65.508 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -88.441 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: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -916.503501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.503501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.503501 (E_RNA) where: Base-Base interactions energy: -613.527 where: short stacking energy: -268.801 Base-Backbone interact. energy: -2.867 local terms energy: -300.109860 where: bonds (distance) C4'-P energy: -58.734 bonds (distance) P-C4' energy: -55.926 flat angles C4'-P-C4' energy: -66.292 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -74.519 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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -819.789696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.789696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.789696 (E_RNA) where: Base-Base interactions energy: -540.586 where: short stacking energy: -242.487 Base-Backbone interact. energy: -1.064 local terms energy: -278.139025 where: bonds (distance) C4'-P energy: -54.882 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -62.309 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -68.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -674.503500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.503500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.503500 (E_RNA) where: Base-Base interactions energy: -422.004 where: short stacking energy: -203.516 Base-Backbone interact. energy: -0.833 local terms energy: -251.666910 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -42.992 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: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -726.243102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.243102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.243102 (E_RNA) where: Base-Base interactions energy: -480.434 where: short stacking energy: -214.695 Base-Backbone interact. energy: -0.498 local terms energy: -245.310339 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -56.198 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -559.413807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.413807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.413807 (E_RNA) where: Base-Base interactions energy: -353.865 where: short stacking energy: -177.946 Base-Backbone interact. energy: 1.508 local terms energy: -207.057001 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -497.428383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.428383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.428383 (E_RNA) where: Base-Base interactions energy: -297.798 where: short stacking energy: -166.494 Base-Backbone interact. energy: 1.892 local terms energy: -201.522451 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -272.845115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.845115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.845115 (E_RNA) where: Base-Base interactions energy: -114.839 where: short stacking energy: -67.069 Base-Backbone interact. energy: 0.672 local terms energy: -158.678174 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: 10.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -231.409942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.409942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.409942 (E_RNA) where: Base-Base interactions energy: -74.437 where: short stacking energy: -63.027 Base-Backbone interact. energy: -1.154 local terms energy: -155.819131 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: 15.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -973.448683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.448683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.448683 (E_RNA) where: Base-Base interactions energy: -652.571 where: short stacking energy: -295.113 Base-Backbone interact. energy: -0.942 local terms energy: -319.935875 where: bonds (distance) C4'-P energy: -63.988 bonds (distance) P-C4' energy: -60.819 flat angles C4'-P-C4' energy: -65.355 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -89.747 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -948.437414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.437414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.437414 (E_RNA) where: Base-Base interactions energy: -636.155 where: short stacking energy: -271.223 Base-Backbone interact. energy: -1.565 local terms energy: -310.718104 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -64.452 flat angles C4'-P-C4' energy: -66.243 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -79.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -894.994931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.994931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.994931 (E_RNA) where: Base-Base interactions energy: -589.140 where: short stacking energy: -240.281 Base-Backbone interact. energy: -3.211 local terms energy: -302.644011 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -65.876 flat angles P-C4'-P energy: -47.877 tors. eta vs tors. theta energy: -76.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -825.887245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.887245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.887245 (E_RNA) where: Base-Base interactions energy: -564.471 where: short stacking energy: -266.567 Base-Backbone interact. energy: -0.393 local terms energy: -261.023136 where: bonds (distance) C4'-P energy: -56.222 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -73.137 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: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -772.532734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.532734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.532734 (E_RNA) where: Base-Base interactions energy: -501.764 where: short stacking energy: -228.182 Base-Backbone interact. energy: -0.951 local terms energy: -269.817220 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -59.792 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -68.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -678.194734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.194734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.194734 (E_RNA) where: Base-Base interactions energy: -438.509 where: short stacking energy: -206.745 Base-Backbone interact. energy: -1.796 local terms energy: -237.890261 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -555.956161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.956161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.956161 (E_RNA) where: Base-Base interactions energy: -328.398 where: short stacking energy: -131.303 Base-Backbone interact. energy: -2.449 local terms energy: -225.108671 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -61.324 flat angles C4'-P-C4' energy: -61.691 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -23.964 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: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -457.637151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.637151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.637151 (E_RNA) where: Base-Base interactions energy: -244.927 where: short stacking energy: -127.780 Base-Backbone interact. energy: -0.725 local terms energy: -211.985214 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -38.188 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -257.544236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.544236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.544236 (E_RNA) where: Base-Base interactions energy: -87.629 where: short stacking energy: -79.195 Base-Backbone interact. energy: 2.382 local terms energy: -172.296338 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -238.670717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.670717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.670717 (E_RNA) where: Base-Base interactions energy: -86.256 where: short stacking energy: -69.462 Base-Backbone interact. energy: 2.052 local terms energy: -154.465816 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -61.637 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: 7.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -981.929437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.929437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.929437 (E_RNA) where: Base-Base interactions energy: -667.556 where: short stacking energy: -295.319 Base-Backbone interact. energy: -1.572 local terms energy: -312.801298 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -64.969 flat angles C4'-P-C4' energy: -66.274 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -89.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -935.755643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.755643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.755643 (E_RNA) where: Base-Base interactions energy: -628.825 where: short stacking energy: -275.838 Base-Backbone interact. energy: -2.663 local terms energy: -304.268444 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -69.245 flat angles C4'-P-C4' energy: -67.400 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -78.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -887.599752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.599752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.599752 (E_RNA) where: Base-Base interactions energy: -595.968 where: short stacking energy: -246.881 Base-Backbone interact. energy: 0.601 local terms energy: -292.232546 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -74.714 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -72.665 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -745.615529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.615529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.615529 (E_RNA) where: Base-Base interactions energy: -479.448 where: short stacking energy: -218.918 Base-Backbone interact. energy: -0.348 local terms energy: -265.819015 where: bonds (distance) C4'-P energy: -60.414 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -63.619 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -790.512891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.512891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.512891 (E_RNA) where: Base-Base interactions energy: -534.543 where: short stacking energy: -228.824 Base-Backbone interact. energy: -1.292 local terms energy: -254.678390 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -61.889 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: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -695.914090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.914090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.914090 (E_RNA) where: Base-Base interactions energy: -464.802 where: short stacking energy: -220.851 Base-Backbone interact. energy: -0.239 local terms energy: -230.873003 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -55.516 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: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -528.314558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.314558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.314558 (E_RNA) where: Base-Base interactions energy: -325.456 where: short stacking energy: -174.697 Base-Backbone interact. energy: -1.225 local terms energy: -201.633555 where: bonds (distance) C4'-P energy: -55.390 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -465.140678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.140678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.140678 (E_RNA) where: Base-Base interactions energy: -271.134 where: short stacking energy: -138.035 Base-Backbone interact. energy: 0.331 local terms energy: -194.337896 where: bonds (distance) C4'-P energy: -53.472 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -349.405397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.405397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.405397 (E_RNA) where: Base-Base interactions energy: -162.281 where: short stacking energy: -98.254 Base-Backbone interact. energy: 1.542 local terms energy: -188.666709 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -10.660 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: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -247.612145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.612145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.612145 (E_RNA) where: Base-Base interactions energy: -109.371 where: short stacking energy: -78.998 Base-Backbone interact. energy: 0.071 local terms energy: -138.312846 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: 5.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -974.031919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.031919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.031919 (E_RNA) where: Base-Base interactions energy: -662.219 where: short stacking energy: -289.377 Base-Backbone interact. energy: -0.220 local terms energy: -311.592336 where: bonds (distance) C4'-P energy: -61.281 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -64.103 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -88.133 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -951.145823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.145823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.145823 (E_RNA) where: Base-Base interactions energy: -641.641 where: short stacking energy: -285.801 Base-Backbone interact. energy: -0.996 local terms energy: -308.508635 where: bonds (distance) C4'-P energy: -60.121 bonds (distance) P-C4' energy: -60.332 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -86.056 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: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -865.849895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.849895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.849895 (E_RNA) where: Base-Base interactions energy: -582.858 where: short stacking energy: -259.362 Base-Backbone interact. energy: 2.799 local terms energy: -285.790800 where: bonds (distance) C4'-P energy: -55.825 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -776.163727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.163727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.163727 (E_RNA) where: Base-Base interactions energy: -511.562 where: short stacking energy: -233.971 Base-Backbone interact. energy: -1.188 local terms energy: -263.413331 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -60.258 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -61.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -820.684305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.684305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.684305 (E_RNA) where: Base-Base interactions energy: -540.786 where: short stacking energy: -240.124 Base-Backbone interact. energy: -1.557 local terms energy: -278.341763 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -77.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -666.676365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.676365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.676365 (E_RNA) where: Base-Base interactions energy: -433.303 where: short stacking energy: -203.192 Base-Backbone interact. energy: -0.613 local terms energy: -232.760385 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -46.664 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: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -515.659647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.659647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.659647 (E_RNA) where: Base-Base interactions energy: -297.573 where: short stacking energy: -151.871 Base-Backbone interact. energy: 0.727 local terms energy: -218.813424 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -448.620510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.620510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.620510 (E_RNA) where: Base-Base interactions energy: -253.332 where: short stacking energy: -123.042 Base-Backbone interact. energy: -2.052 local terms energy: -193.235594 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -12.500 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: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -332.813124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.813124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.813124 (E_RNA) where: Base-Base interactions energy: -132.877 where: short stacking energy: -87.082 Base-Backbone interact. energy: 0.045 local terms energy: -199.981631 where: bonds (distance) C4'-P energy: -57.257 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -14.609 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: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -242.656819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.656819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.656819 (E_RNA) where: Base-Base interactions energy: -79.528 where: short stacking energy: -60.113 Base-Backbone interact. energy: 1.542 local terms energy: -164.670579 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: 0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -967.037843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.037843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.037843 (E_RNA) where: Base-Base interactions energy: -656.359 where: short stacking energy: -292.355 Base-Backbone interact. energy: 0.112 local terms energy: -310.790549 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -59.933 flat angles C4'-P-C4' energy: -66.028 flat angles P-C4'-P energy: -48.059 tors. eta vs tors. theta energy: -85.395 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -955.919953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.919953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.919953 (E_RNA) where: Base-Base interactions energy: -636.480 where: short stacking energy: -295.937 Base-Backbone interact. energy: -2.424 local terms energy: -317.015654 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -63.809 flat angles P-C4'-P energy: -50.681 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: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -898.946122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.946122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.946122 (E_RNA) where: Base-Base interactions energy: -623.743 where: short stacking energy: -259.244 Base-Backbone interact. energy: 1.390 local terms energy: -276.593415 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -65.757 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -75.074 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -862.813347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.813347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.813347 (E_RNA) where: Base-Base interactions energy: -577.857 where: short stacking energy: -262.565 Base-Backbone interact. energy: -1.781 local terms energy: -283.175204 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -74.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -746.626143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.626143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.626143 (E_RNA) where: Base-Base interactions energy: -494.882 where: short stacking energy: -211.308 Base-Backbone interact. energy: 3.563 local terms energy: -255.307801 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -61.801 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -48.571 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: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -662.951887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.951887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.951887 (E_RNA) where: Base-Base interactions energy: -434.016 where: short stacking energy: -188.144 Base-Backbone interact. energy: -1.003 local terms energy: -227.933146 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -443.748432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.748432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.748432 (E_RNA) where: Base-Base interactions energy: -239.488 where: short stacking energy: -122.499 Base-Backbone interact. energy: -2.066 local terms energy: -202.194038 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -18.001 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: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -441.635519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.635519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.635519 (E_RNA) where: Base-Base interactions energy: -242.149 where: short stacking energy: -129.489 Base-Backbone interact. energy: 2.005 local terms energy: -201.491805 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -402.316225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.316225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.316225 (E_RNA) where: Base-Base interactions energy: -215.445 where: short stacking energy: -103.883 Base-Backbone interact. energy: -1.407 local terms energy: -185.464685 where: bonds (distance) C4'-P energy: -59.020 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -15.932 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: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -287.128712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.128712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.128712 (E_RNA) where: Base-Base interactions energy: -167.407 where: short stacking energy: -114.437 Base-Backbone interact. energy: 1.191 local terms energy: -120.912439 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: 12.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -972.958413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.958413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.958413 (E_RNA) where: Base-Base interactions energy: -663.910 where: short stacking energy: -301.545 Base-Backbone interact. energy: -0.470 local terms energy: -308.579265 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -58.923 flat angles C4'-P-C4' energy: -63.362 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -88.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -933.987785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.987785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.987785 (E_RNA) where: Base-Base interactions energy: -630.955 where: short stacking energy: -289.509 Base-Backbone interact. energy: -1.951 local terms energy: -301.082387 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -86.122 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -891.859803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.859803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.859803 (E_RNA) where: Base-Base interactions energy: -606.392 where: short stacking energy: -262.996 Base-Backbone interact. energy: -1.311 local terms energy: -284.156863 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -75.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -837.391465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.391465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.391465 (E_RNA) where: Base-Base interactions energy: -551.050 where: short stacking energy: -240.009 Base-Backbone interact. energy: -4.353 local terms energy: -281.988196 where: bonds (distance) C4'-P energy: -55.066 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -44.530 tors. eta vs tors. theta energy: -71.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -739.313332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.313332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.313332 (E_RNA) where: Base-Base interactions energy: -491.232 where: short stacking energy: -199.641 Base-Backbone interact. energy: 3.693 local terms energy: -251.774936 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -40.216 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: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -670.748425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.748425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.748425 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -195.061 Base-Backbone interact. energy: 0.620 local terms energy: -245.896882 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -57.075 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -487.647849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.647849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.647849 (E_RNA) where: Base-Base interactions energy: -275.515 where: short stacking energy: -149.098 Base-Backbone interact. energy: -0.624 local terms energy: -211.509015 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -19.642 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: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -407.981885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.981885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.981885 (E_RNA) where: Base-Base interactions energy: -204.289 where: short stacking energy: -122.152 Base-Backbone interact. energy: 1.759 local terms energy: -205.451068 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -58.223 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -369.884772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.884772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.884772 (E_RNA) where: Base-Base interactions energy: -188.922 where: short stacking energy: -110.505 Base-Backbone interact. energy: -1.461 local terms energy: -179.501852 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -7.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -260.872994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.872994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.872994 (E_RNA) where: Base-Base interactions energy: -84.249 where: short stacking energy: -74.324 Base-Backbone interact. energy: -0.110 local terms energy: -176.514099 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -2.843 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: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -964.019124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.019124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.019124 (E_RNA) where: Base-Base interactions energy: -656.707 where: short stacking energy: -294.612 Base-Backbone interact. energy: -0.869 local terms energy: -306.442580 where: bonds (distance) C4'-P energy: -61.361 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -57.468 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -82.756 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: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -931.776222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.776222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.776222 (E_RNA) where: Base-Base interactions energy: -631.760 where: short stacking energy: -275.518 Base-Backbone interact. energy: -1.274 local terms energy: -298.743044 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -58.085 flat angles C4'-P-C4' energy: -58.477 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -85.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -915.562772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.562772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.562772 (E_RNA) where: Base-Base interactions energy: -607.594 where: short stacking energy: -289.815 Base-Backbone interact. energy: 0.339 local terms energy: -308.307144 where: bonds (distance) C4'-P energy: -56.546 bonds (distance) P-C4' energy: -57.029 flat angles C4'-P-C4' energy: -67.394 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -90.657 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: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -854.033332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.033332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.033332 (E_RNA) where: Base-Base interactions energy: -568.982 where: short stacking energy: -261.670 Base-Backbone interact. energy: -1.151 local terms energy: -283.900381 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -65.948 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -72.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -756.232210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.232210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.232210 (E_RNA) where: Base-Base interactions energy: -508.423 where: short stacking energy: -216.088 Base-Backbone interact. energy: -0.186 local terms energy: -247.623273 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -679.672628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.672628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.672628 (E_RNA) where: Base-Base interactions energy: -432.379 where: short stacking energy: -199.517 Base-Backbone interact. energy: -1.470 local terms energy: -245.823787 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -57.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -457.858799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.858799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.858799 (E_RNA) where: Base-Base interactions energy: -254.910 where: short stacking energy: -124.545 Base-Backbone interact. energy: -1.609 local terms energy: -201.340482 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -405.493016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.493016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.493016 (E_RNA) where: Base-Base interactions energy: -204.496 where: short stacking energy: -102.475 Base-Backbone interact. energy: -0.512 local terms energy: -200.484860 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -12.957 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: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -306.907473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.907473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.907473 (E_RNA) where: Base-Base interactions energy: -128.913 where: short stacking energy: -80.930 Base-Backbone interact. energy: -1.783 local terms energy: -176.211734 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -251.503224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.503224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.503224 (E_RNA) where: Base-Base interactions energy: -88.102 where: short stacking energy: -63.821 Base-Backbone interact. energy: -1.188 local terms energy: -162.212577 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: 0.114 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: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -958.596463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.596463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.596463 (E_RNA) where: Base-Base interactions energy: -644.110 where: short stacking energy: -274.544 Base-Backbone interact. energy: -1.290 local terms energy: -313.196536 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -67.828 flat angles C4'-P-C4' energy: -59.208 flat angles P-C4'-P energy: -48.319 tors. eta vs tors. theta energy: -85.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -952.632426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.632426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.632426 (E_RNA) where: Base-Base interactions energy: -632.357 where: short stacking energy: -296.056 Base-Backbone interact. energy: -0.120 local terms energy: -320.155006 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -62.118 flat angles C4'-P-C4' energy: -69.250 flat angles P-C4'-P energy: -52.278 tors. eta vs tors. theta energy: -83.414 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: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -909.267443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.267443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.267443 (E_RNA) where: Base-Base interactions energy: -610.062 where: short stacking energy: -284.904 Base-Backbone interact. energy: -1.068 local terms energy: -298.137766 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -63.171 flat angles P-C4'-P energy: -45.831 tors. eta vs tors. theta energy: -85.380 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: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -824.808772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.808772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.808772 (E_RNA) where: Base-Base interactions energy: -527.438 where: short stacking energy: -234.351 Base-Backbone interact. energy: -2.935 local terms energy: -294.435619 where: bonds (distance) C4'-P energy: -63.172 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -65.289 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -70.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -762.477271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.477271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.477271 (E_RNA) where: Base-Base interactions energy: -496.149 where: short stacking energy: -212.282 Base-Backbone interact. energy: -1.220 local terms energy: -265.108431 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -42.729 tors. eta vs tors. theta energy: -58.153 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: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -689.814899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.814899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.814899 (E_RNA) where: Base-Base interactions energy: -435.783 where: short stacking energy: -192.805 Base-Backbone interact. energy: -2.292 local terms energy: -251.739598 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -57.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -453.778658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.778658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.778658 (E_RNA) where: Base-Base interactions energy: -236.360 where: short stacking energy: -127.879 Base-Backbone interact. energy: -1.880 local terms energy: -215.538596 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -25.191 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: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -426.846649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.846649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.846649 (E_RNA) where: Base-Base interactions energy: -230.394 where: short stacking energy: -128.383 Base-Backbone interact. energy: -0.350 local terms energy: -196.102510 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -19.628 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: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -255.691234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.691234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.691234 (E_RNA) where: Base-Base interactions energy: -100.997 where: short stacking energy: -78.861 Base-Backbone interact. energy: -2.034 local terms energy: -152.659669 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: 2.932 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: 358 Temperature: 1.350000 Total energy: -242.055132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.055132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.055132 (E_RNA) where: Base-Base interactions energy: -88.006 where: short stacking energy: -74.923 Base-Backbone interact. energy: 3.443 local terms energy: -157.492273 where: bonds (distance) C4'-P energy: -59.092 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: 8.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -961.466826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.466826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.466826 (E_RNA) where: Base-Base interactions energy: -642.139 where: short stacking energy: -276.771 Base-Backbone interact. energy: -1.479 local terms energy: -317.848221 where: bonds (distance) C4'-P energy: -61.203 bonds (distance) P-C4' energy: -61.396 flat angles C4'-P-C4' energy: -67.985 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -87.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -940.730990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.730990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.730990 (E_RNA) where: Base-Base interactions energy: -623.685 where: short stacking energy: -271.904 Base-Backbone interact. energy: 0.644 local terms energy: -317.689603 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -64.167 flat angles C4'-P-C4' energy: -64.657 flat angles P-C4'-P energy: -49.928 tors. eta vs tors. theta energy: -80.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -930.933019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.933019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.933019 (E_RNA) where: Base-Base interactions energy: -646.948 where: short stacking energy: -293.212 Base-Backbone interact. energy: 0.481 local terms energy: -284.465096 where: bonds (distance) C4'-P energy: -54.796 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -60.107 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -88.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -847.276502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.276502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.276502 (E_RNA) where: Base-Base interactions energy: -580.351 where: short stacking energy: -243.788 Base-Backbone interact. energy: -1.824 local terms energy: -265.102085 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -57.944 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -67.413 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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -743.392944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.392944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.392944 (E_RNA) where: Base-Base interactions energy: -476.640 where: short stacking energy: -219.315 Base-Backbone interact. energy: 0.945 local terms energy: -267.697822 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -67.344 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -59.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -689.212086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.212086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.212086 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -198.961 Base-Backbone interact. energy: 0.066 local terms energy: -252.287897 where: bonds (distance) C4'-P energy: -56.877 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -439.994356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.994356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.994356 (E_RNA) where: Base-Base interactions energy: -251.845 where: short stacking energy: -146.060 Base-Backbone interact. energy: -0.748 local terms energy: -187.401825 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -24.155 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: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -439.178557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.178557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.178557 (E_RNA) where: Base-Base interactions energy: -250.630 where: short stacking energy: -113.597 Base-Backbone interact. energy: -0.743 local terms energy: -187.805425 where: bonds (distance) C4'-P energy: -53.964 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -263.133222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.133222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.133222 (E_RNA) where: Base-Base interactions energy: -87.313 where: short stacking energy: -76.527 Base-Backbone interact. energy: -3.491 local terms energy: -172.328566 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -4.896 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: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -235.827174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.827174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.827174 (E_RNA) where: Base-Base interactions energy: -86.247 where: short stacking energy: -64.830 Base-Backbone interact. energy: 0.228 local terms energy: -149.808732 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: 10.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -947.293325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.293325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.293325 (E_RNA) where: Base-Base interactions energy: -631.697 where: short stacking energy: -294.233 Base-Backbone interact. energy: -0.610 local terms energy: -314.986018 where: bonds (distance) C4'-P energy: -60.365 bonds (distance) P-C4' energy: -62.869 flat angles C4'-P-C4' energy: -64.631 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -86.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -939.958911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.958911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.958911 (E_RNA) where: Base-Base interactions energy: -643.884 where: short stacking energy: -268.892 Base-Backbone interact. energy: -1.482 local terms energy: -294.592983 where: bonds (distance) C4'-P energy: -55.503 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -61.147 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -85.517 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: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -897.386870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.386870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.386870 (E_RNA) where: Base-Base interactions energy: -606.567 where: short stacking energy: -261.795 Base-Backbone interact. energy: -1.841 local terms energy: -288.978548 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -60.569 flat angles P-C4'-P energy: -51.761 tors. eta vs tors. theta energy: -67.494 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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -801.329096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.329096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.329096 (E_RNA) where: Base-Base interactions energy: -516.785 where: short stacking energy: -238.845 Base-Backbone interact. energy: -0.972 local terms energy: -283.572376 where: bonds (distance) C4'-P energy: -62.021 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -68.289 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -63.410 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: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -703.693374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.693374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.693374 (E_RNA) where: Base-Base interactions energy: -451.923 where: short stacking energy: -206.589 Base-Backbone interact. energy: -0.943 local terms energy: -250.827813 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -720.450992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.450992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.450992 (E_RNA) where: Base-Base interactions energy: -461.749 where: short stacking energy: -217.117 Base-Backbone interact. energy: -0.555 local terms energy: -258.147032 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -63.572 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -56.871 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: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -446.850155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.850155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.850155 (E_RNA) where: Base-Base interactions energy: -244.646 where: short stacking energy: -124.622 Base-Backbone interact. energy: -1.752 local terms energy: -200.452485 where: bonds (distance) C4'-P energy: -58.217 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -22.743 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: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -387.071761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.071761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.071761 (E_RNA) where: Base-Base interactions energy: -198.208 where: short stacking energy: -118.812 Base-Backbone interact. energy: -0.650 local terms energy: -188.213881 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -280.911371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.911371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.911371 (E_RNA) where: Base-Base interactions energy: -114.458 where: short stacking energy: -100.257 Base-Backbone interact. energy: -0.510 local terms energy: -165.943496 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -9.805 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -249.449029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.449029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.449029 (E_RNA) where: Base-Base interactions energy: -94.194 where: short stacking energy: -62.530 Base-Backbone interact. energy: -0.724 local terms energy: -154.531224 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -946.369074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.369074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.369074 (E_RNA) where: Base-Base interactions energy: -631.436 where: short stacking energy: -275.569 Base-Backbone interact. energy: -1.509 local terms energy: -313.424205 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -57.231 flat angles C4'-P-C4' energy: -70.205 flat angles P-C4'-P energy: -50.116 tors. eta vs tors. theta energy: -80.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -927.149021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.149021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.149021 (E_RNA) where: Base-Base interactions energy: -632.590 where: short stacking energy: -273.628 Base-Backbone interact. energy: -1.301 local terms energy: -293.257721 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -63.298 flat angles C4'-P-C4' energy: -67.221 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -78.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -918.650496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.650496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.650496 (E_RNA) where: Base-Base interactions energy: -625.510 where: short stacking energy: -270.868 Base-Backbone interact. energy: 0.477 local terms energy: -293.618290 where: bonds (distance) C4'-P energy: -53.617 bonds (distance) P-C4' energy: -58.113 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -45.156 tors. eta vs tors. theta energy: -78.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -849.244020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.244020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.244020 (E_RNA) where: Base-Base interactions energy: -555.967 where: short stacking energy: -231.889 Base-Backbone interact. energy: -1.260 local terms energy: -292.017839 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -49.262 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -719.726643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.726643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.726643 (E_RNA) where: Base-Base interactions energy: -474.351 where: short stacking energy: -201.400 Base-Backbone interact. energy: -1.627 local terms energy: -243.747936 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -44.910 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: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -746.379064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.379064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.379064 (E_RNA) where: Base-Base interactions energy: -482.953 where: short stacking energy: -223.317 Base-Backbone interact. energy: 1.858 local terms energy: -265.283635 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -59.869 flat angles C4'-P-C4' energy: -62.660 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -56.106 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: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -454.428707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.428707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.428707 (E_RNA) where: Base-Base interactions energy: -236.483 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.369 local terms energy: -217.576867 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -402.682121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.682121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.682121 (E_RNA) where: Base-Base interactions energy: -221.489 where: short stacking energy: -111.705 Base-Backbone interact. energy: -1.280 local terms energy: -179.913077 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -257.284142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.284142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.284142 (E_RNA) where: Base-Base interactions energy: -78.263 where: short stacking energy: -69.084 Base-Backbone interact. energy: -1.614 local terms energy: -177.406840 where: bonds (distance) C4'-P energy: -56.593 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -236.225845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.225845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.225845 (E_RNA) where: Base-Base interactions energy: -103.728 where: short stacking energy: -57.763 Base-Backbone interact. energy: 2.331 local terms energy: -134.829563 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: 19.521 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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -944.868948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.868948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.868948 (E_RNA) where: Base-Base interactions energy: -636.605 where: short stacking energy: -301.986 Base-Backbone interact. energy: -0.335 local terms energy: -307.929285 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -63.939 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -91.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -918.441458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.441458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.441458 (E_RNA) where: Base-Base interactions energy: -649.345 where: short stacking energy: -287.851 Base-Backbone interact. energy: 0.759 local terms energy: -269.854967 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -83.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -901.148176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.148176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.148176 (E_RNA) where: Base-Base interactions energy: -628.442 where: short stacking energy: -266.990 Base-Backbone interact. energy: -0.845 local terms energy: -271.861155 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -58.751 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -79.758 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: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -798.767598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.767598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.767598 (E_RNA) where: Base-Base interactions energy: -532.526 where: short stacking energy: -247.217 Base-Backbone interact. energy: 1.526 local terms energy: -267.767353 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -68.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -719.615040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.615040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.615040 (E_RNA) where: Base-Base interactions energy: -454.665 where: short stacking energy: -217.542 Base-Backbone interact. energy: -0.273 local terms energy: -264.676929 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -60.024 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: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -712.848418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.848418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.848418 (E_RNA) where: Base-Base interactions energy: -460.285 where: short stacking energy: -200.736 Base-Backbone interact. energy: -2.320 local terms energy: -250.243154 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -67.424 flat angles P-C4'-P energy: -49.484 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -446.893227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.893227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.893227 (E_RNA) where: Base-Base interactions energy: -254.816 where: short stacking energy: -110.885 Base-Backbone interact. energy: -0.049 local terms energy: -192.028468 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -56.749 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -11.291 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: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -431.549632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.549632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.549632 (E_RNA) where: Base-Base interactions energy: -233.680 where: short stacking energy: -137.039 Base-Backbone interact. energy: 1.049 local terms energy: -198.918156 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -30.030 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: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -266.440680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.440680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.440680 (E_RNA) where: Base-Base interactions energy: -106.787 where: short stacking energy: -96.584 Base-Backbone interact. energy: -0.804 local terms energy: -158.849613 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -22.951 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: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -235.343749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.343749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.343749 (E_RNA) where: Base-Base interactions energy: -80.250 where: short stacking energy: -67.684 Base-Backbone interact. energy: -0.646 local terms energy: -154.448046 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: 6.392 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: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -961.484095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.484095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.484095 (E_RNA) where: Base-Base interactions energy: -655.473 where: short stacking energy: -288.788 Base-Backbone interact. energy: 0.312 local terms energy: -306.323573 where: bonds (distance) C4'-P energy: -58.478 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -67.229 flat angles P-C4'-P energy: -38.771 tors. eta vs tors. theta energy: -90.067 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -915.102866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.102866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.102866 (E_RNA) where: Base-Base interactions energy: -623.353 where: short stacking energy: -251.867 Base-Backbone interact. energy: -2.744 local terms energy: -289.005618 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -66.424 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -73.025 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: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -899.709244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.709244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.709244 (E_RNA) where: Base-Base interactions energy: -616.852 where: short stacking energy: -283.754 Base-Backbone interact. energy: 1.311 local terms energy: -284.168106 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -61.415 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -79.578 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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -788.655982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.655982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.655982 (E_RNA) where: Base-Base interactions energy: -525.133 where: short stacking energy: -237.581 Base-Backbone interact. energy: -0.563 local terms energy: -262.959848 where: bonds (distance) C4'-P energy: -56.875 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -69.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -736.693242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.693242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.693242 (E_RNA) where: Base-Base interactions energy: -480.203 where: short stacking energy: -204.549 Base-Backbone interact. energy: 0.120 local terms energy: -256.610052 where: bonds (distance) C4'-P energy: -64.274 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -54.404 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: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -687.573601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.573601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.573601 (E_RNA) where: Base-Base interactions energy: -469.315 where: short stacking energy: -193.645 Base-Backbone interact. energy: 2.316 local terms energy: -220.574323 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -447.306530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.306530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.306530 (E_RNA) where: Base-Base interactions energy: -253.458 where: short stacking energy: -131.978 Base-Backbone interact. energy: -1.409 local terms energy: -192.439239 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -15.212 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: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -529.700241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.700241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.700241 (E_RNA) where: Base-Base interactions energy: -341.396 where: short stacking energy: -150.986 Base-Backbone interact. energy: -1.500 local terms energy: -186.804098 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -19.239 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: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -283.285515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.285515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.285515 (E_RNA) where: Base-Base interactions energy: -111.265 where: short stacking energy: -96.307 Base-Backbone interact. energy: 0.758 local terms energy: -172.778801 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -254.501099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.501099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.501099 (E_RNA) where: Base-Base interactions energy: -87.124 where: short stacking energy: -76.741 Base-Backbone interact. energy: 0.594 local terms energy: -167.970593 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -1.400 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: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -954.798491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.798491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.798491 (E_RNA) where: Base-Base interactions energy: -639.942 where: short stacking energy: -290.018 Base-Backbone interact. energy: -0.355 local terms energy: -314.501567 where: bonds (distance) C4'-P energy: -61.610 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -52.874 tors. eta vs tors. theta energy: -81.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -953.166718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.166718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.166718 (E_RNA) where: Base-Base interactions energy: -644.722 where: short stacking energy: -277.844 Base-Backbone interact. energy: -1.881 local terms energy: -306.564271 where: bonds (distance) C4'-P energy: -60.156 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -83.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -906.713626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.713626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.713626 (E_RNA) where: Base-Base interactions energy: -623.488 where: short stacking energy: -277.016 Base-Backbone interact. energy: -0.573 local terms energy: -282.652181 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -86.548 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: 364 Temperature: 1.050000 Total energy: -768.422391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.422391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.422391 (E_RNA) where: Base-Base interactions energy: -496.625 where: short stacking energy: -236.709 Base-Backbone interact. energy: -0.223 local terms energy: -271.573995 where: bonds (distance) C4'-P energy: -56.990 bonds (distance) P-C4' energy: -60.409 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -41.785 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: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -700.533421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.533421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.533421 (E_RNA) where: Base-Base interactions energy: -437.449 where: short stacking energy: -203.632 Base-Backbone interact. energy: -1.191 local terms energy: -261.893423 where: bonds (distance) C4'-P energy: -55.085 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -730.515710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.515710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.515710 (E_RNA) where: Base-Base interactions energy: -479.471 where: short stacking energy: -213.019 Base-Backbone interact. energy: -1.167 local terms energy: -249.877338 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -35.474 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: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -556.265704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.265704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.265704 (E_RNA) where: Base-Base interactions energy: -338.608 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.850 local terms energy: -216.808429 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -39.192 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: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -422.611344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.611344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.611344 (E_RNA) where: Base-Base interactions energy: -226.611 where: short stacking energy: -112.679 Base-Backbone interact. energy: 0.737 local terms energy: -196.737376 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -18.128 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -261.027495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.027495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.027495 (E_RNA) where: Base-Base interactions energy: -88.189 where: short stacking energy: -67.308 Base-Backbone interact. energy: -2.066 local terms energy: -170.772317 where: bonds (distance) C4'-P energy: -53.504 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: 12.138 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: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -286.582733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.582733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.582733 (E_RNA) where: Base-Base interactions energy: -125.941 where: short stacking energy: -83.831 Base-Backbone interact. energy: -0.047 local terms energy: -160.594903 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: 2.392 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: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -936.569023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.569023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.569023 (E_RNA) where: Base-Base interactions energy: -652.695 where: short stacking energy: -274.082 Base-Backbone interact. energy: -0.643 local terms energy: -283.230840 where: bonds (distance) C4'-P energy: -63.241 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -75.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -946.156097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.156097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.156097 (E_RNA) where: Base-Base interactions energy: -638.587 where: short stacking energy: -282.986 Base-Backbone interact. energy: 1.719 local terms energy: -309.287770 where: bonds (distance) C4'-P energy: -55.690 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -63.691 flat angles P-C4'-P energy: -44.047 tors. eta vs tors. theta energy: -88.066 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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -911.393650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.393650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.393650 (E_RNA) where: Base-Base interactions energy: -611.692 where: short stacking energy: -267.242 Base-Backbone interact. energy: -1.207 local terms energy: -298.494645 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -63.108 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -84.073 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: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -792.272533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.272533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.272533 (E_RNA) where: Base-Base interactions energy: -526.512 where: short stacking energy: -236.858 Base-Backbone interact. energy: -0.907 local terms energy: -264.854388 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -61.598 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -66.376 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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -690.601825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.601825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.601825 (E_RNA) where: Base-Base interactions energy: -450.782 where: short stacking energy: -208.658 Base-Backbone interact. energy: -0.917 local terms energy: -238.903165 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -55.220 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -43.711 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: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -738.552289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.552289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.552289 (E_RNA) where: Base-Base interactions energy: -475.643 where: short stacking energy: -215.079 Base-Backbone interact. energy: -0.603 local terms energy: -262.306590 where: bonds (distance) C4'-P energy: -57.688 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -37.780 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: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -544.287983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.287983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.287983 (E_RNA) where: Base-Base interactions energy: -319.516 where: short stacking energy: -172.873 Base-Backbone interact. energy: -0.572 local terms energy: -224.199944 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -51.216 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: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -427.999855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.999855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.999855 (E_RNA) where: Base-Base interactions energy: -229.023 where: short stacking energy: -124.622 Base-Backbone interact. energy: 2.878 local terms energy: -201.854686 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -255.400943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.400943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.400943 (E_RNA) where: Base-Base interactions energy: -94.164 where: short stacking energy: -79.149 Base-Backbone interact. energy: -1.961 local terms energy: -159.276515 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: 9.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -276.507149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.507149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.507149 (E_RNA) where: Base-Base interactions energy: -117.320 where: short stacking energy: -71.271 Base-Backbone interact. energy: 1.808 local terms energy: -160.994863 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -952.776702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.776702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.776702 (E_RNA) where: Base-Base interactions energy: -648.729 where: short stacking energy: -271.022 Base-Backbone interact. energy: -1.293 local terms energy: -302.755480 where: bonds (distance) C4'-P energy: -63.505 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -69.938 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -78.961 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: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -942.684981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.684981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.684981 (E_RNA) where: Base-Base interactions energy: -641.738 where: short stacking energy: -291.217 Base-Backbone interact. energy: -0.219 local terms energy: -300.728670 where: bonds (distance) C4'-P energy: -62.806 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -84.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -916.345310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.345310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.345310 (E_RNA) where: Base-Base interactions energy: -609.597 where: short stacking energy: -269.820 Base-Backbone interact. energy: -0.497 local terms energy: -306.250943 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -65.833 flat angles C4'-P-C4' energy: -59.810 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -81.549 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -779.958694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.958694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.958694 (E_RNA) where: Base-Base interactions energy: -523.798 where: short stacking energy: -242.961 Base-Backbone interact. energy: -1.374 local terms energy: -254.786781 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -59.436 flat angles C4'-P-C4' energy: -60.675 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -56.229 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: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -753.944155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.944155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.944155 (E_RNA) where: Base-Base interactions energy: -503.406 where: short stacking energy: -229.724 Base-Backbone interact. energy: -0.984 local terms energy: -249.553505 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -62.224 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -58.435 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -697.058997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.058997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.058997 (E_RNA) where: Base-Base interactions energy: -458.919 where: short stacking energy: -210.193 Base-Backbone interact. energy: -0.912 local terms energy: -237.228197 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -63.605 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -462.907386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.907386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.907386 (E_RNA) where: Base-Base interactions energy: -273.048 where: short stacking energy: -146.366 Base-Backbone interact. energy: -0.084 local terms energy: -189.775162 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -20.324 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: 366 Temperature: 1.250000 Total energy: -544.566776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.566776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.566776 (E_RNA) where: Base-Base interactions energy: -335.823 where: short stacking energy: -142.437 Base-Backbone interact. energy: 0.753 local terms energy: -209.496410 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -292.163305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.163305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.163305 (E_RNA) where: Base-Base interactions energy: -125.677 where: short stacking energy: -101.746 Base-Backbone interact. energy: -1.720 local terms energy: -164.766279 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -10.453 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: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -238.079453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.079453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.079453 (E_RNA) where: Base-Base interactions energy: -97.796 where: short stacking energy: -58.516 Base-Backbone interact. energy: 1.940 local terms energy: -142.223710 where: bonds (distance) C4'-P energy: -53.187 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: 27.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -937.024756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.024756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.024756 (E_RNA) where: Base-Base interactions energy: -642.737 where: short stacking energy: -269.023 Base-Backbone interact. energy: 0.934 local terms energy: -295.221510 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -69.114 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -81.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -944.521263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.521263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.521263 (E_RNA) where: Base-Base interactions energy: -629.649 where: short stacking energy: -290.851 Base-Backbone interact. energy: 0.712 local terms energy: -315.584969 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -67.853 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -90.373 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -932.161907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.161907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.161907 (E_RNA) where: Base-Base interactions energy: -629.205 where: short stacking energy: -281.650 Base-Backbone interact. energy: 0.043 local terms energy: -302.999838 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -66.816 flat angles P-C4'-P energy: -47.313 tors. eta vs tors. theta energy: -83.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -780.135767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.135767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.135767 (E_RNA) where: Base-Base interactions energy: -508.079 where: short stacking energy: -226.968 Base-Backbone interact. energy: -0.518 local terms energy: -271.538490 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -60.853 flat angles C4'-P-C4' energy: -61.256 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -65.467 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: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -793.338149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.338149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.338149 (E_RNA) where: Base-Base interactions energy: -518.232 where: short stacking energy: -233.074 Base-Backbone interact. energy: -0.599 local terms energy: -274.507082 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -72.136 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: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -658.536904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.536904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.536904 (E_RNA) where: Base-Base interactions energy: -415.461 where: short stacking energy: -210.240 Base-Backbone interact. energy: -1.598 local terms energy: -241.477760 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -62.974 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -52.537 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: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -491.725820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.725820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.725820 (E_RNA) where: Base-Base interactions energy: -284.411 where: short stacking energy: -144.686 Base-Backbone interact. energy: -0.833 local terms energy: -206.482451 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -555.210449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.210449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.210449 (E_RNA) where: Base-Base interactions energy: -350.160 where: short stacking energy: -169.396 Base-Backbone interact. energy: -1.707 local terms energy: -203.343161 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -288.027255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.027255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.027255 (E_RNA) where: Base-Base interactions energy: -118.874 where: short stacking energy: -82.313 Base-Backbone interact. energy: 0.296 local terms energy: -169.449554 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -4.562 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: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -261.936877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.936877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.936877 (E_RNA) where: Base-Base interactions energy: -111.185 where: short stacking energy: -97.974 Base-Backbone interact. energy: 1.251 local terms energy: -152.002179 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: 5.470 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: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -942.184509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.184509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.184509 (E_RNA) where: Base-Base interactions energy: -625.127 where: short stacking energy: -269.895 Base-Backbone interact. energy: 3.487 local terms energy: -320.544388 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -69.693 flat angles P-C4'-P energy: -52.914 tors. eta vs tors. theta energy: -85.762 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: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -935.670069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.670069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.670069 (E_RNA) where: Base-Base interactions energy: -626.119 where: short stacking energy: -301.976 Base-Backbone interact. energy: -0.555 local terms energy: -308.996113 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -62.693 flat angles P-C4'-P energy: -43.694 tors. eta vs tors. theta energy: -86.646 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: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -886.737399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.737399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.737399 (E_RNA) where: Base-Base interactions energy: -585.413 where: short stacking energy: -257.478 Base-Backbone interact. energy: -1.290 local terms energy: -300.034581 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -65.978 flat angles P-C4'-P energy: -47.429 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: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -801.668282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.668282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.668282 (E_RNA) where: Base-Base interactions energy: -529.698 where: short stacking energy: -246.985 Base-Backbone interact. energy: -0.928 local terms energy: -271.041691 where: bonds (distance) C4'-P energy: -57.158 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -726.949901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.949901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.949901 (E_RNA) where: Base-Base interactions energy: -440.976 where: short stacking energy: -201.351 Base-Backbone interact. energy: 0.176 local terms energy: -286.149569 where: bonds (distance) C4'-P energy: -59.053 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -62.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -683.319590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.319590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.319590 (E_RNA) where: Base-Base interactions energy: -448.191 where: short stacking energy: -203.792 Base-Backbone interact. energy: 0.547 local terms energy: -235.676242 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -556.020415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.020415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.020415 (E_RNA) where: Base-Base interactions energy: -341.523 where: short stacking energy: -167.725 Base-Backbone interact. energy: 0.365 local terms energy: -214.862133 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -29.520 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: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -430.793108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.793108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.793108 (E_RNA) where: Base-Base interactions energy: -251.742 where: short stacking energy: -128.605 Base-Backbone interact. energy: -0.753 local terms energy: -178.298004 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -8.087 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: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -275.019256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.019256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.019256 (E_RNA) where: Base-Base interactions energy: -106.119 where: short stacking energy: -76.213 Base-Backbone interact. energy: -1.659 local terms energy: -167.241179 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: 2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -259.992760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.992760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.992760 (E_RNA) where: Base-Base interactions energy: -107.796 where: short stacking energy: -68.509 Base-Backbone interact. energy: -0.685 local terms energy: -151.512204 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -16.278 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: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -948.183695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.183695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.183695 (E_RNA) where: Base-Base interactions energy: -638.289 where: short stacking energy: -265.395 Base-Backbone interact. energy: -0.900 local terms energy: -308.994546 where: bonds (distance) C4'-P energy: -61.208 bonds (distance) P-C4' energy: -64.450 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -48.951 tors. eta vs tors. theta energy: -79.118 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -950.111395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.111395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.111395 (E_RNA) where: Base-Base interactions energy: -652.964 where: short stacking energy: -303.737 Base-Backbone interact. energy: -0.479 local terms energy: -296.668624 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -87.360 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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -894.742887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.742887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.742887 (E_RNA) where: Base-Base interactions energy: -595.875 where: short stacking energy: -271.063 Base-Backbone interact. energy: 2.885 local terms energy: -301.752769 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -66.041 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -80.729 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: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -807.602102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.602102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.602102 (E_RNA) where: Base-Base interactions energy: -512.879 where: short stacking energy: -238.573 Base-Backbone interact. energy: -0.587 local terms energy: -294.135734 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -57.614 flat angles C4'-P-C4' energy: -62.927 flat angles P-C4'-P energy: -46.718 tors. eta vs tors. theta energy: -67.067 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: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -754.252391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.252391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.252391 (E_RNA) where: Base-Base interactions energy: -498.128 where: short stacking energy: -196.033 Base-Backbone interact. energy: -2.182 local terms energy: -253.941796 where: bonds (distance) C4'-P energy: -58.584 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -51.721 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: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -680.732135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.732135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.732135 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -189.889 Base-Backbone interact. energy: 0.459 local terms energy: -255.426891 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -43.228 tors. eta vs tors. theta energy: -51.568 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: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -574.271964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.271964 (E_RNA) where: Base-Base interactions energy: -364.776 where: short stacking energy: -169.350 Base-Backbone interact. energy: 0.031 local terms energy: -209.527155 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -420.221278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.221278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.221278 (E_RNA) where: Base-Base interactions energy: -219.514 where: short stacking energy: -125.112 Base-Backbone interact. energy: -0.669 local terms energy: -200.038097 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -24.442 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: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -254.497899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.497899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.497899 (E_RNA) where: Base-Base interactions energy: -110.198 where: short stacking energy: -91.972 Base-Backbone interact. energy: -0.930 local terms energy: -143.370320 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: 8.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -265.326993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.326993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.326993 (E_RNA) where: Base-Base interactions energy: -90.670 where: short stacking energy: -66.648 Base-Backbone interact. energy: 0.725 local terms energy: -175.382187 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -4.485 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: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -953.727072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.727072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.727072 (E_RNA) where: Base-Base interactions energy: -644.670 where: short stacking energy: -293.138 Base-Backbone interact. energy: -1.130 local terms energy: -307.927177 where: bonds (distance) C4'-P energy: -59.491 bonds (distance) P-C4' energy: -59.181 flat angles C4'-P-C4' energy: -70.497 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -84.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -947.326074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.326074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.326074 (E_RNA) where: Base-Base interactions energy: -636.712 where: short stacking energy: -285.301 Base-Backbone interact. energy: -0.558 local terms energy: -310.055927 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -65.383 flat angles P-C4'-P energy: -48.590 tors. eta vs tors. theta energy: -89.185 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -908.024914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.024914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.024914 (E_RNA) where: Base-Base interactions energy: -608.501 where: short stacking energy: -275.721 Base-Backbone interact. energy: -0.563 local terms energy: -298.960977 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -64.044 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -80.796 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: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -816.821157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.821157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.821157 (E_RNA) where: Base-Base interactions energy: -527.538 where: short stacking energy: -249.542 Base-Backbone interact. energy: -0.487 local terms energy: -288.796035 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -59.429 flat angles C4'-P-C4' energy: -64.629 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -74.863 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: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -738.192282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.192282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.192282 (E_RNA) where: Base-Base interactions energy: -469.484 where: short stacking energy: -198.969 Base-Backbone interact. energy: -0.707 local terms energy: -268.001162 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -56.036 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -67.974 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: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -684.446096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.446096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.446096 (E_RNA) where: Base-Base interactions energy: -433.231 where: short stacking energy: -190.856 Base-Backbone interact. energy: -0.349 local terms energy: -250.866184 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -58.974 flat angles C4'-P-C4' energy: -63.154 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -596.557054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.557054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.557054 (E_RNA) where: Base-Base interactions energy: -375.330 where: short stacking energy: -181.406 Base-Backbone interact. energy: -0.618 local terms energy: -220.609136 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -451.911340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.911340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.911340 (E_RNA) where: Base-Base interactions energy: -248.657 where: short stacking energy: -102.024 Base-Backbone interact. energy: -0.997 local terms energy: -202.257427 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -278.800993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.800993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.800993 (E_RNA) where: Base-Base interactions energy: -119.087 where: short stacking energy: -82.268 Base-Backbone interact. energy: 2.737 local terms energy: -162.451094 where: bonds (distance) C4'-P energy: -52.175 bonds (distance) P-C4' energy: -59.499 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: 0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -224.277371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.277371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.277371 (E_RNA) where: Base-Base interactions energy: -67.453 where: short stacking energy: -66.437 Base-Backbone interact. energy: -1.692 local terms energy: -155.131714 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: 8.000 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: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -946.339146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.339146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.339146 (E_RNA) where: Base-Base interactions energy: -646.031 where: short stacking energy: -293.756 Base-Backbone interact. energy: 2.081 local terms energy: -302.389674 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -51.857 tors. eta vs tors. theta energy: -80.993 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -942.594973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.594973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.594973 (E_RNA) where: Base-Base interactions energy: -632.955 where: short stacking energy: -259.902 Base-Backbone interact. energy: -2.752 local terms energy: -306.887552 where: bonds (distance) C4'-P energy: -59.246 bonds (distance) P-C4' energy: -57.082 flat angles C4'-P-C4' energy: -66.551 flat angles P-C4'-P energy: -45.233 tors. eta vs tors. theta energy: -78.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -880.804930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.804930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.804930 (E_RNA) where: Base-Base interactions energy: -614.694 where: short stacking energy: -272.368 Base-Backbone interact. energy: -1.650 local terms energy: -264.461493 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -44.072 tors. eta vs tors. theta energy: -77.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -798.183754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.183754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.183754 (E_RNA) where: Base-Base interactions energy: -519.317 where: short stacking energy: -244.339 Base-Backbone interact. energy: -0.464 local terms energy: -278.402522 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -64.160 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -64.156 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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -749.001073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.001073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.001073 (E_RNA) where: Base-Base interactions energy: -461.967 where: short stacking energy: -216.111 Base-Backbone interact. energy: -1.205 local terms energy: -285.829152 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -73.760 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -666.154011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.154011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.154011 (E_RNA) where: Base-Base interactions energy: -429.461 where: short stacking energy: -191.261 Base-Backbone interact. energy: -0.894 local terms energy: -235.799498 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -42.059 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -614.971599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.971599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.971599 (E_RNA) where: Base-Base interactions energy: -396.454 where: short stacking energy: -178.784 Base-Backbone interact. energy: -0.458 local terms energy: -218.059676 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -424.468644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.468644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.468644 (E_RNA) where: Base-Base interactions energy: -235.443 where: short stacking energy: -122.983 Base-Backbone interact. energy: -0.806 local terms energy: -188.219805 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -63.767 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -333.838213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.838213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.838213 (E_RNA) where: Base-Base interactions energy: -166.421 where: short stacking energy: -96.636 Base-Backbone interact. energy: -0.539 local terms energy: -166.878309 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -5.121 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: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -240.939625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.939625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.939625 (E_RNA) where: Base-Base interactions energy: -86.157 where: short stacking energy: -66.339 Base-Backbone interact. energy: 0.351 local terms energy: -155.133934 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: 22.527 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: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -956.509980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.509980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.509980 (E_RNA) where: Base-Base interactions energy: -655.118 where: short stacking energy: -279.807 Base-Backbone interact. energy: -1.661 local terms energy: -299.730914 where: bonds (distance) C4'-P energy: -50.760 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -67.523 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -84.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -914.032206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.032206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.032206 (E_RNA) where: Base-Base interactions energy: -621.495 where: short stacking energy: -280.652 Base-Backbone interact. energy: -2.549 local terms energy: -289.989055 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -44.606 tors. eta vs tors. theta energy: -80.265 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: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -864.576317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.576317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.576317 (E_RNA) where: Base-Base interactions energy: -594.877 where: short stacking energy: -250.706 Base-Backbone interact. energy: -2.075 local terms energy: -267.623795 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -62.020 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -76.441 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: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -786.302444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.302444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.302444 (E_RNA) where: Base-Base interactions energy: -530.091 where: short stacking energy: -229.186 Base-Backbone interact. energy: -1.367 local terms energy: -254.844656 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -59.464 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: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -739.684153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.684153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.684153 (E_RNA) where: Base-Base interactions energy: -471.894 where: short stacking energy: -210.460 Base-Backbone interact. energy: -0.934 local terms energy: -266.855796 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -59.614 flat angles C4'-P-C4' energy: -61.420 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -53.365 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: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -687.047331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.047331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.047331 (E_RNA) where: Base-Base interactions energy: -449.051 where: short stacking energy: -210.168 Base-Backbone interact. energy: -0.709 local terms energy: -237.287106 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -55.373 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -617.135705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.135705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.135705 (E_RNA) where: Base-Base interactions energy: -384.387 where: short stacking energy: -173.092 Base-Backbone interact. energy: -2.193 local terms energy: -230.555978 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -412.422360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.422360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.422360 (E_RNA) where: Base-Base interactions energy: -217.770 where: short stacking energy: -114.905 Base-Backbone interact. energy: 0.532 local terms energy: -195.184831 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -11.182 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -387.282512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.282512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.282512 (E_RNA) where: Base-Base interactions energy: -203.186 where: short stacking energy: -131.011 Base-Backbone interact. energy: 0.741 local terms energy: -184.836782 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -19.271 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -241.215189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.215189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.215189 (E_RNA) where: Base-Base interactions energy: -88.862 where: short stacking energy: -61.987 Base-Backbone interact. energy: -0.962 local terms energy: -151.391557 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: 15.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -936.448646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.448646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.448646 (E_RNA) where: Base-Base interactions energy: -621.878 where: short stacking energy: -279.941 Base-Backbone interact. energy: -1.198 local terms energy: -313.372761 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -48.629 tors. eta vs tors. theta energy: -85.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -923.211223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.211223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.211223 (E_RNA) where: Base-Base interactions energy: -627.666 where: short stacking energy: -267.089 Base-Backbone interact. energy: -0.854 local terms energy: -294.691860 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -60.345 flat angles C4'-P-C4' energy: -63.171 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -77.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -880.046911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.046911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.046911 (E_RNA) where: Base-Base interactions energy: -601.417 where: short stacking energy: -264.063 Base-Backbone interact. energy: -1.208 local terms energy: -277.421925 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -56.615 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -75.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -786.309369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.309369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.309369 (E_RNA) where: Base-Base interactions energy: -521.269 where: short stacking energy: -241.713 Base-Backbone interact. energy: -1.736 local terms energy: -263.303539 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -57.678 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -63.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -725.829751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.829751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.829751 (E_RNA) where: Base-Base interactions energy: -485.392 where: short stacking energy: -212.303 Base-Backbone interact. energy: -1.387 local terms energy: -239.049919 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -45.726 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: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -643.112750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.112750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.112750 (E_RNA) where: Base-Base interactions energy: -404.706 where: short stacking energy: -183.177 Base-Backbone interact. energy: 1.878 local terms energy: -240.284745 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -659.485284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.485284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.485284 (E_RNA) where: Base-Base interactions energy: -418.353 where: short stacking energy: -202.952 Base-Backbone interact. energy: 1.734 local terms energy: -242.866252 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -408.545578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.545578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.545578 (E_RNA) where: Base-Base interactions energy: -218.430 where: short stacking energy: -141.472 Base-Backbone interact. energy: 0.208 local terms energy: -190.324206 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -19.883 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: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -359.169698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.169698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.169698 (E_RNA) where: Base-Base interactions energy: -178.539 where: short stacking energy: -108.477 Base-Backbone interact. energy: -0.336 local terms energy: -180.294825 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -262.046162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.046162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.046162 (E_RNA) where: Base-Base interactions energy: -86.647 where: short stacking energy: -60.675 Base-Backbone interact. energy: -3.010 local terms energy: -172.390011 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -53.925 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: 8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -934.137846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.137846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.137846 (E_RNA) where: Base-Base interactions energy: -629.788 where: short stacking energy: -270.116 Base-Backbone interact. energy: -2.080 local terms energy: -302.270086 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -63.764 flat angles C4'-P-C4' energy: -63.671 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -80.920 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -956.507042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.507042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.507042 (E_RNA) where: Base-Base interactions energy: -643.701 where: short stacking energy: -289.784 Base-Backbone interact. energy: 0.020 local terms energy: -312.825784 where: bonds (distance) C4'-P energy: -56.993 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -64.863 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -91.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -811.801616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.801616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.801616 (E_RNA) where: Base-Base interactions energy: -531.985 where: short stacking energy: -246.691 Base-Backbone interact. energy: -0.791 local terms energy: -279.025243 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -65.716 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -76.269 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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -810.721028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.721028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.721028 (E_RNA) where: Base-Base interactions energy: -539.073 where: short stacking energy: -243.946 Base-Backbone interact. energy: -0.271 local terms energy: -271.376465 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -64.001 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -68.041 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: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -678.883484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.883484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.883484 (E_RNA) where: Base-Base interactions energy: -425.549 where: short stacking energy: -200.482 Base-Backbone interact. energy: -0.629 local terms energy: -252.705737 where: bonds (distance) C4'-P energy: -54.166 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -60.825 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: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -687.690542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.690542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.690542 (E_RNA) where: Base-Base interactions energy: -453.367 where: short stacking energy: -195.205 Base-Backbone interact. energy: -0.862 local terms energy: -233.461590 where: bonds (distance) C4'-P energy: -58.859 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -604.852651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.852651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.852651 (E_RNA) where: Base-Base interactions energy: -370.406 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.235 local terms energy: -234.211519 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -328.850094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.850094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.850094 (E_RNA) where: Base-Base interactions energy: -148.520 where: short stacking energy: -83.564 Base-Backbone interact. energy: -0.428 local terms energy: -179.902543 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: 1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -276.968484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.968484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.968484 (E_RNA) where: Base-Base interactions energy: -118.216 where: short stacking energy: -73.526 Base-Backbone interact. energy: 1.377 local terms energy: -160.128786 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: 1.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -277.613551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.613551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.613551 (E_RNA) where: Base-Base interactions energy: -120.030 where: short stacking energy: -82.281 Base-Backbone interact. energy: -0.959 local terms energy: -156.624172 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -938.560999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.560999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.560999 (E_RNA) where: Base-Base interactions energy: -636.874 where: short stacking energy: -278.110 Base-Backbone interact. energy: -1.463 local terms energy: -300.224391 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -82.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -944.354233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.354233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.354233 (E_RNA) where: Base-Base interactions energy: -644.230 where: short stacking energy: -289.128 Base-Backbone interact. energy: -0.624 local terms energy: -299.500127 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -65.204 flat angles P-C4'-P energy: -44.406 tors. eta vs tors. theta energy: -82.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -818.562775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.562775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.562775 (E_RNA) where: Base-Base interactions energy: -526.420 where: short stacking energy: -254.221 Base-Backbone interact. energy: -0.776 local terms energy: -291.366382 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -62.585 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -71.946 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: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -822.031135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.031135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.031135 (E_RNA) where: Base-Base interactions energy: -554.866 where: short stacking energy: -236.540 Base-Backbone interact. energy: -2.249 local terms energy: -264.916004 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -57.783 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -65.029 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: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -704.583579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.583579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.583579 (E_RNA) where: Base-Base interactions energy: -464.942 where: short stacking energy: -217.934 Base-Backbone interact. energy: -0.816 local terms energy: -238.825794 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -60.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -692.206040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.206040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.206040 (E_RNA) where: Base-Base interactions energy: -459.627 where: short stacking energy: -202.667 Base-Backbone interact. energy: -0.769 local terms energy: -231.809964 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -62.675 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -690.118582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.118582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.118582 (E_RNA) where: Base-Base interactions energy: -449.170 where: short stacking energy: -201.029 Base-Backbone interact. energy: 0.747 local terms energy: -241.696138 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -54.867 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: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -337.567374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.567374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.567374 (E_RNA) where: Base-Base interactions energy: -155.851 where: short stacking energy: -87.566 Base-Backbone interact. energy: 1.863 local terms energy: -183.579947 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -0.951 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: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -315.152466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.152466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.152466 (E_RNA) where: Base-Base interactions energy: -151.381 where: short stacking energy: -96.229 Base-Backbone interact. energy: -1.030 local terms energy: -162.741668 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -0.743 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: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -308.345161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.345161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.345161 (E_RNA) where: Base-Base interactions energy: -154.151 where: short stacking energy: -105.224 Base-Backbone interact. energy: 0.995 local terms energy: -155.188593 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: 2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -932.432002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.432002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.432002 (E_RNA) where: Base-Base interactions energy: -632.918 where: short stacking energy: -268.226 Base-Backbone interact. energy: -1.408 local terms energy: -298.105616 where: bonds (distance) C4'-P energy: -62.636 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -81.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -929.126245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.126245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.126245 (E_RNA) where: Base-Base interactions energy: -633.367 where: short stacking energy: -278.482 Base-Backbone interact. energy: -0.358 local terms energy: -295.401010 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -62.345 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -83.157 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: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -842.565112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.565112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.565112 (E_RNA) where: Base-Base interactions energy: -554.108 where: short stacking energy: -263.799 Base-Backbone interact. energy: -1.825 local terms energy: -286.632398 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -57.745 flat angles C4'-P-C4' energy: -63.697 flat angles P-C4'-P energy: -43.558 tors. eta vs tors. theta energy: -68.189 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: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -830.192360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.192360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.192360 (E_RNA) where: Base-Base interactions energy: -540.347 where: short stacking energy: -236.759 Base-Backbone interact. energy: -2.559 local terms energy: -287.286692 where: bonds (distance) C4'-P energy: -63.369 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -60.007 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -62.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -713.015791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.015791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.015791 (E_RNA) where: Base-Base interactions energy: -457.559 where: short stacking energy: -197.932 Base-Backbone interact. energy: 0.729 local terms energy: -256.186324 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -57.362 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -41.341 tors. eta vs tors. theta energy: -57.792 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: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -660.576734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.576734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.576734 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -183.390 Base-Backbone interact. energy: -1.380 local terms energy: -226.598573 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -35.313 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: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -695.419882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.419882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.419882 (E_RNA) where: Base-Base interactions energy: -444.886 where: short stacking energy: -203.838 Base-Backbone interact. energy: -0.647 local terms energy: -249.887016 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -58.632 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -52.251 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: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -320.807912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.807912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.807912 (E_RNA) where: Base-Base interactions energy: -138.228 where: short stacking energy: -96.116 Base-Backbone interact. energy: 0.776 local terms energy: -183.356002 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -299.507711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.507711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.507711 (E_RNA) where: Base-Base interactions energy: -134.311 where: short stacking energy: -62.734 Base-Backbone interact. energy: 1.803 local terms energy: -166.999602 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -0.791 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: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -260.677911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.677911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.677911 (E_RNA) where: Base-Base interactions energy: -86.299 where: short stacking energy: -77.931 Base-Backbone interact. energy: -0.066 local terms energy: -174.312315 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -949.353013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.353013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.353013 (E_RNA) where: Base-Base interactions energy: -642.353 where: short stacking energy: -279.355 Base-Backbone interact. energy: -0.789 local terms energy: -306.210956 where: bonds (distance) C4'-P energy: -64.301 bonds (distance) P-C4' energy: -57.768 flat angles C4'-P-C4' energy: -65.898 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -79.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -951.429176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.429176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.429176 (E_RNA) where: Base-Base interactions energy: -647.074 where: short stacking energy: -290.922 Base-Backbone interact. energy: -0.015 local terms energy: -304.340638 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -56.862 flat angles C4'-P-C4' energy: -62.125 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -85.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -800.794504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.794504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.794504 (E_RNA) where: Base-Base interactions energy: -517.363 where: short stacking energy: -236.734 Base-Backbone interact. energy: -0.607 local terms energy: -282.824135 where: bonds (distance) C4'-P energy: -56.113 bonds (distance) P-C4' energy: -61.764 flat angles C4'-P-C4' energy: -63.419 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -824.731945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.731945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.731945 (E_RNA) where: Base-Base interactions energy: -553.175 where: short stacking energy: -235.981 Base-Backbone interact. energy: -1.161 local terms energy: -270.395935 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -64.817 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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -703.141119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.141119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.141119 (E_RNA) where: Base-Base interactions energy: -433.980 where: short stacking energy: -192.807 Base-Backbone interact. energy: -0.690 local terms energy: -268.471828 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -53.343 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: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -696.376958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.376958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.376958 (E_RNA) where: Base-Base interactions energy: -466.723 where: short stacking energy: -209.124 Base-Backbone interact. energy: -0.494 local terms energy: -229.159625 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -623.751293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.751293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.751293 (E_RNA) where: Base-Base interactions energy: -396.112 where: short stacking energy: -181.574 Base-Backbone interact. energy: -0.532 local terms energy: -227.107707 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -56.650 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -355.738778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.738778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.738778 (E_RNA) where: Base-Base interactions energy: -160.648 where: short stacking energy: -112.648 Base-Backbone interact. energy: 0.962 local terms energy: -196.052748 where: bonds (distance) C4'-P energy: -56.478 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -311.409303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.409303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.409303 (E_RNA) where: Base-Base interactions energy: -126.105 where: short stacking energy: -90.750 Base-Backbone interact. energy: -0.433 local terms energy: -184.871301 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -14.243 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: 377 Temperature: 1.350000 Total energy: -248.726999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.726999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.726999 (E_RNA) where: Base-Base interactions energy: -91.630 where: short stacking energy: -83.524 Base-Backbone interact. energy: 3.073 local terms energy: -160.169812 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -25.632 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: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -937.692743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.692743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.692743 (E_RNA) where: Base-Base interactions energy: -648.588 where: short stacking energy: -263.063 Base-Backbone interact. energy: 0.510 local terms energy: -289.615368 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -63.723 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -77.133 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: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -941.023551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.023551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.023551 (E_RNA) where: Base-Base interactions energy: -620.236 where: short stacking energy: -268.369 Base-Backbone interact. energy: 2.266 local terms energy: -323.054288 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -61.721 flat angles P-C4'-P energy: -55.073 tors. eta vs tors. theta energy: -87.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -840.129146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.129146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.129146 (E_RNA) where: Base-Base interactions energy: -559.183 where: short stacking energy: -244.402 Base-Backbone interact. energy: -1.738 local terms energy: -279.207766 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -51.165 tors. eta vs tors. theta energy: -67.701 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: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -776.645254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.645254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.645254 (E_RNA) where: Base-Base interactions energy: -489.678 where: short stacking energy: -211.960 Base-Backbone interact. energy: 0.822 local terms energy: -287.788561 where: bonds (distance) C4'-P energy: -61.331 bonds (distance) P-C4' energy: -55.831 flat angles C4'-P-C4' energy: -60.621 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -67.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -756.314842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.314842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.314842 (E_RNA) where: Base-Base interactions energy: -486.438 where: short stacking energy: -236.934 Base-Backbone interact. energy: -0.868 local terms energy: -269.009094 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -70.104 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: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -707.194043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.194043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.194043 (E_RNA) where: Base-Base interactions energy: -457.452 where: short stacking energy: -211.236 Base-Backbone interact. energy: 2.562 local terms energy: -252.304593 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -61.636 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -58.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -609.434837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.434837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.434837 (E_RNA) where: Base-Base interactions energy: -413.990 where: short stacking energy: -181.975 Base-Backbone interact. energy: -0.589 local terms energy: -194.855892 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -359.341481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.341481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.341481 (E_RNA) where: Base-Base interactions energy: -161.267 where: short stacking energy: -136.263 Base-Backbone interact. energy: 2.562 local terms energy: -200.636738 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -287.345069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.345069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.345069 (E_RNA) where: Base-Base interactions energy: -103.313 where: short stacking energy: -87.243 Base-Backbone interact. energy: -0.860 local terms energy: -183.172882 where: bonds (distance) C4'-P energy: -58.790 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -236.130685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.130685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.130685 (E_RNA) where: Base-Base interactions energy: -83.138 where: short stacking energy: -68.649 Base-Backbone interact. energy: -0.131 local terms energy: -152.862035 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: 5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -949.352737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.352737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.352737 (E_RNA) where: Base-Base interactions energy: -631.117 where: short stacking energy: -290.325 Base-Backbone interact. energy: -1.471 local terms energy: -316.765391 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -67.177 flat angles C4'-P-C4' energy: -67.808 flat angles P-C4'-P energy: -43.967 tors. eta vs tors. theta energy: -83.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -929.965788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.965788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.965788 (E_RNA) where: Base-Base interactions energy: -624.493 where: short stacking energy: -285.608 Base-Backbone interact. energy: -0.346 local terms energy: -305.126984 where: bonds (distance) C4'-P energy: -55.994 bonds (distance) P-C4' energy: -63.281 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -88.007 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: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -850.918318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.918318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.918318 (E_RNA) where: Base-Base interactions energy: -562.593 where: short stacking energy: -247.281 Base-Backbone interact. energy: -1.549 local terms energy: -286.776659 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -59.895 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -756.099403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.099403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.099403 (E_RNA) where: Base-Base interactions energy: -496.551 where: short stacking energy: -212.122 Base-Backbone interact. energy: -1.812 local terms energy: -257.736106 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -55.520 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -44.091 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: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -741.191757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.191757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.191757 (E_RNA) where: Base-Base interactions energy: -468.682 where: short stacking energy: -223.680 Base-Backbone interact. energy: -0.920 local terms energy: -271.589431 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -63.080 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: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -662.544837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.544837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.544837 (E_RNA) where: Base-Base interactions energy: -436.107 where: short stacking energy: -199.787 Base-Backbone interact. energy: -0.102 local terms energy: -226.335797 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -622.871449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.871449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.871449 (E_RNA) where: Base-Base interactions energy: -379.689 where: short stacking energy: -158.822 Base-Backbone interact. energy: -1.342 local terms energy: -241.839651 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -59.991 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -40.663 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: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -331.817724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.817724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.817724 (E_RNA) where: Base-Base interactions energy: -154.714 where: short stacking energy: -90.576 Base-Backbone interact. energy: 0.051 local terms energy: -177.154253 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: 5.092 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: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -250.326161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.326161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.326161 (E_RNA) where: Base-Base interactions energy: -97.925 where: short stacking energy: -93.500 Base-Backbone interact. energy: -0.298 local terms energy: -152.103251 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: 4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -235.595224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.595224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.595224 (E_RNA) where: Base-Base interactions energy: -83.684 where: short stacking energy: -59.205 Base-Backbone interact. energy: -1.108 local terms energy: -150.803651 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: 9.112 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: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -949.841840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.841840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.841840 (E_RNA) where: Base-Base interactions energy: -641.989 where: short stacking energy: -274.390 Base-Backbone interact. energy: -2.628 local terms energy: -305.224389 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -62.005 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -49.141 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: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -928.008163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.008163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.008163 (E_RNA) where: Base-Base interactions energy: -635.187 where: short stacking energy: -281.357 Base-Backbone interact. energy: -0.413 local terms energy: -292.408166 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -43.454 tors. eta vs tors. theta energy: -82.654 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: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -845.628636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.628636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.628636 (E_RNA) where: Base-Base interactions energy: -567.956 where: short stacking energy: -242.877 Base-Backbone interact. energy: 0.908 local terms energy: -278.581266 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -59.441 flat angles C4'-P-C4' energy: -64.206 flat angles P-C4'-P energy: -41.839 tors. eta vs tors. theta energy: -68.311 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: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -756.937355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.937355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.937355 (E_RNA) where: Base-Base interactions energy: -485.619 where: short stacking energy: -207.750 Base-Backbone interact. energy: -0.988 local terms energy: -270.329805 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -63.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -764.908873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.908873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.908873 (E_RNA) where: Base-Base interactions energy: -492.408 where: short stacking energy: -234.736 Base-Backbone interact. energy: -1.260 local terms energy: -271.241446 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -69.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -667.753129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.753129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.753129 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -181.345 Base-Backbone interact. energy: -2.094 local terms energy: -229.627394 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -37.737 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: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -654.872985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.872985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.872985 (E_RNA) where: Base-Base interactions energy: -437.112 where: short stacking energy: -205.836 Base-Backbone interact. energy: -1.289 local terms energy: -216.471313 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -55.943 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -348.452487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.452487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.452487 (E_RNA) where: Base-Base interactions energy: -178.312 where: short stacking energy: -109.251 Base-Backbone interact. energy: -0.977 local terms energy: -169.163860 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -248.415934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.415934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.415934 (E_RNA) where: Base-Base interactions energy: -75.123 where: short stacking energy: -67.407 Base-Backbone interact. energy: -1.893 local terms energy: -171.400084 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -61.740 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: 11.354 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: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -234.384863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.384863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.384863 (E_RNA) where: Base-Base interactions energy: -72.486 where: short stacking energy: -69.781 Base-Backbone interact. energy: -1.498 local terms energy: -160.401328 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: 2.526 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: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -952.761940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.761940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.761940 (E_RNA) where: Base-Base interactions energy: -638.851 where: short stacking energy: -273.630 Base-Backbone interact. energy: -0.651 local terms energy: -313.259261 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -57.277 flat angles C4'-P-C4' energy: -70.416 flat angles P-C4'-P energy: -47.291 tors. eta vs tors. theta energy: -85.420 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: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -926.919856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.919856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.919856 (E_RNA) where: Base-Base interactions energy: -618.759 where: short stacking energy: -277.107 Base-Backbone interact. energy: -1.075 local terms energy: -307.085530 where: bonds (distance) C4'-P energy: -57.660 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -45.040 tors. eta vs tors. theta energy: -86.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -834.250758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.250758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.250758 (E_RNA) where: Base-Base interactions energy: -542.138 where: short stacking energy: -251.094 Base-Backbone interact. energy: 2.778 local terms energy: -294.890943 where: bonds (distance) C4'-P energy: -57.228 bonds (distance) P-C4' energy: -63.709 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -45.395 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -778.903458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.903458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.903458 (E_RNA) where: Base-Base interactions energy: -499.565 where: short stacking energy: -239.344 Base-Backbone interact. energy: -0.850 local terms energy: -278.487932 where: bonds (distance) C4'-P energy: -55.868 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -67.183 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -62.495 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: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -757.067278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.067278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.067278 (E_RNA) where: Base-Base interactions energy: -500.011 where: short stacking energy: -222.546 Base-Backbone interact. energy: -0.904 local terms energy: -256.151791 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -60.946 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -55.709 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: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -636.385879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.385879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.385879 (E_RNA) where: Base-Base interactions energy: -410.018 where: short stacking energy: -184.759 Base-Backbone interact. energy: 1.566 local terms energy: -227.934119 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -646.900457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.900457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.900457 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -188.393 Base-Backbone interact. energy: -0.265 local terms energy: -232.378662 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -328.622723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.622723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.622723 (E_RNA) where: Base-Base interactions energy: -152.723 where: short stacking energy: -97.600 Base-Backbone interact. energy: 0.405 local terms energy: -176.305140 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -3.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -262.038643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.038643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.038643 (E_RNA) where: Base-Base interactions energy: -91.213 where: short stacking energy: -87.725 Base-Backbone interact. energy: -1.631 local terms energy: -169.194730 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -249.362674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.362674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.362674 (E_RNA) where: Base-Base interactions energy: -92.239 where: short stacking energy: -77.034 Base-Backbone interact. energy: 0.485 local terms energy: -157.608239 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -25.100 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: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -943.639659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.639659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.639659 (E_RNA) where: Base-Base interactions energy: -628.960 where: short stacking energy: -272.320 Base-Backbone interact. energy: -1.398 local terms energy: -313.281979 where: bonds (distance) C4'-P energy: -59.251 bonds (distance) P-C4' energy: -59.770 flat angles C4'-P-C4' energy: -67.516 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -84.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -928.431749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.431749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.431749 (E_RNA) where: Base-Base interactions energy: -622.908 where: short stacking energy: -286.149 Base-Backbone interact. energy: -0.011 local terms energy: -305.512041 where: bonds (distance) C4'-P energy: -55.813 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -68.113 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -79.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -836.089933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.089933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.089933 (E_RNA) where: Base-Base interactions energy: -579.900 where: short stacking energy: -259.653 Base-Backbone interact. energy: 0.903 local terms energy: -257.093083 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -68.523 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: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -760.931754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.931754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.931754 (E_RNA) where: Base-Base interactions energy: -531.528 where: short stacking energy: -236.526 Base-Backbone interact. energy: -0.148 local terms energy: -229.255901 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -58.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -762.594526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.594526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.594526 (E_RNA) where: Base-Base interactions energy: -502.675 where: short stacking energy: -219.232 Base-Backbone interact. energy: -0.078 local terms energy: -259.840668 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -58.011 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -57.564 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: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -648.695029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.695029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.695029 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -197.403 Base-Backbone interact. energy: -0.394 local terms energy: -223.866028 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -659.163003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.163003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.163003 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -177.181 Base-Backbone interact. energy: -0.577 local terms energy: -238.584341 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -43.493 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: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -368.068552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.068552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.068552 (E_RNA) where: Base-Base interactions energy: -199.704 where: short stacking energy: -119.189 Base-Backbone interact. energy: 1.945 local terms energy: -170.309380 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -11.016 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: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -274.180145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.180145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.180145 (E_RNA) where: Base-Base interactions energy: -102.006 where: short stacking energy: -71.580 Base-Backbone interact. energy: -2.781 local terms energy: -169.393034 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: 1.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -232.431724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.431724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.431724 (E_RNA) where: Base-Base interactions energy: -85.397 where: short stacking energy: -58.550 Base-Backbone interact. energy: 4.695 local terms energy: -151.730586 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: 4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -932.826404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.826404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.826404 (E_RNA) where: Base-Base interactions energy: -638.478 where: short stacking energy: -277.705 Base-Backbone interact. energy: -2.421 local terms energy: -291.926798 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -84.376 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: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -919.689307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.689307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.689307 (E_RNA) where: Base-Base interactions energy: -627.429 where: short stacking energy: -269.048 Base-Backbone interact. energy: -1.298 local terms energy: -290.962134 where: bonds (distance) C4'-P energy: -57.212 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -84.893 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: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -855.982388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.982388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.982388 (E_RNA) where: Base-Base interactions energy: -568.604 where: short stacking energy: -272.128 Base-Backbone interact. energy: -0.356 local terms energy: -287.022544 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -63.905 flat angles C4'-P-C4' energy: -66.241 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -74.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -779.541999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.541999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.541999 (E_RNA) where: Base-Base interactions energy: -521.832 where: short stacking energy: -240.771 Base-Backbone interact. energy: -2.591 local terms energy: -255.118391 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -73.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -752.276578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.276578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.276578 (E_RNA) where: Base-Base interactions energy: -479.979 where: short stacking energy: -220.287 Base-Backbone interact. energy: -2.074 local terms energy: -270.223191 where: bonds (distance) C4'-P energy: -56.344 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -59.477 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -57.716 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: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -700.523895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.523895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.523895 (E_RNA) where: Base-Base interactions energy: -451.981 where: short stacking energy: -212.553 Base-Backbone interact. energy: 0.178 local terms energy: -248.720769 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -64.308 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -56.022 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: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -619.981708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.981708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.981708 (E_RNA) where: Base-Base interactions energy: -400.197 where: short stacking energy: -188.259 Base-Backbone interact. energy: -0.110 local terms energy: -219.674031 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -34.141 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: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -276.283642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.283642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.283642 (E_RNA) where: Base-Base interactions energy: -95.442 where: short stacking energy: -65.240 Base-Backbone interact. energy: -0.091 local terms energy: -180.750779 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: 0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -304.847639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.847639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.847639 (E_RNA) where: Base-Base interactions energy: -129.226 where: short stacking energy: -92.854 Base-Backbone interact. energy: -0.651 local terms energy: -174.970655 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -258.264472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.264472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.264472 (E_RNA) where: Base-Base interactions energy: -96.734 where: short stacking energy: -79.559 Base-Backbone interact. energy: 4.223 local terms energy: -165.753990 where: bonds (distance) C4'-P energy: -54.168 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -10.727 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: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -933.752246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.752246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.752246 (E_RNA) where: Base-Base interactions energy: -611.919 where: short stacking energy: -277.568 Base-Backbone interact. energy: 0.153 local terms energy: -321.986631 where: bonds (distance) C4'-P energy: -59.098 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -71.946 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -90.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -910.122815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.122815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.122815 (E_RNA) where: Base-Base interactions energy: -620.734 where: short stacking energy: -274.266 Base-Backbone interact. energy: -2.493 local terms energy: -286.895109 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -57.566 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -80.200 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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -847.615017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.615017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.615017 (E_RNA) where: Base-Base interactions energy: -552.503 where: short stacking energy: -252.476 Base-Backbone interact. energy: -0.935 local terms energy: -294.176696 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -60.472 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -80.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -758.052630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.052630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.052630 (E_RNA) where: Base-Base interactions energy: -497.056 where: short stacking energy: -250.072 Base-Backbone interact. energy: -0.816 local terms energy: -260.180865 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -63.022 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -63.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -753.055306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.055306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.055306 (E_RNA) where: Base-Base interactions energy: -499.694 where: short stacking energy: -213.008 Base-Backbone interact. energy: -1.934 local terms energy: -251.427906 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -56.926 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: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -682.333313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.333313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.333313 (E_RNA) where: Base-Base interactions energy: -442.370 where: short stacking energy: -199.748 Base-Backbone interact. energy: 0.604 local terms energy: -240.566773 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -599.765149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.765149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.765149 (E_RNA) where: Base-Base interactions energy: -400.210 where: short stacking energy: -178.121 Base-Backbone interact. energy: 0.963 local terms energy: -200.518447 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -32.560 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: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -307.509832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.509832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.509832 (E_RNA) where: Base-Base interactions energy: -136.070 where: short stacking energy: -110.349 Base-Backbone interact. energy: 2.903 local terms energy: -174.342764 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -271.963563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.963563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.963563 (E_RNA) where: Base-Base interactions energy: -94.492 where: short stacking energy: -73.812 Base-Backbone interact. energy: 2.681 local terms energy: -180.152488 where: bonds (distance) C4'-P energy: -50.765 bonds (distance) P-C4' energy: -57.260 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: 1.423 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: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -248.838351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.838351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.838351 (E_RNA) where: Base-Base interactions energy: -91.209 where: short stacking energy: -71.966 Base-Backbone interact. energy: -2.365 local terms energy: -155.264652 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: 4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -950.621767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.621767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.621767 (E_RNA) where: Base-Base interactions energy: -649.888 where: short stacking energy: -294.125 Base-Backbone interact. energy: -0.694 local terms energy: -300.039641 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -58.317 flat angles C4'-P-C4' energy: -63.719 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -89.595 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: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -910.317183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.317183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.317183 (E_RNA) where: Base-Base interactions energy: -605.655 where: short stacking energy: -268.688 Base-Backbone interact. energy: -0.920 local terms energy: -303.742308 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -66.601 flat angles P-C4'-P energy: -47.652 tors. eta vs tors. theta energy: -75.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -829.530412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.530412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.530412 (E_RNA) where: Base-Base interactions energy: -551.014 where: short stacking energy: -249.197 Base-Backbone interact. energy: -0.645 local terms energy: -277.870649 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -66.847 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -73.876 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: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -759.390031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.390031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.390031 (E_RNA) where: Base-Base interactions energy: -494.199 where: short stacking energy: -237.039 Base-Backbone interact. energy: -0.599 local terms energy: -264.592561 where: bonds (distance) C4'-P energy: -56.134 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -57.931 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: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -768.326095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.326095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.326095 (E_RNA) where: Base-Base interactions energy: -492.160 where: short stacking energy: -206.580 Base-Backbone interact. energy: -1.700 local terms energy: -274.465500 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -67.080 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -54.085 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: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -695.583375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.583375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.583375 (E_RNA) where: Base-Base interactions energy: -439.053 where: short stacking energy: -213.692 Base-Backbone interact. energy: -1.876 local terms energy: -254.654262 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -53.722 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: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -592.776433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.776433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.776433 (E_RNA) where: Base-Base interactions energy: -376.460 where: short stacking energy: -167.267 Base-Backbone interact. energy: -1.319 local terms energy: -214.997615 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -283.388993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.388993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.388993 (E_RNA) where: Base-Base interactions energy: -122.402 where: short stacking energy: -80.496 Base-Backbone interact. energy: 0.728 local terms energy: -161.715016 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: 0.134 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: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -251.477884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.477884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.477884 (E_RNA) where: Base-Base interactions energy: -94.423 where: short stacking energy: -76.830 Base-Backbone interact. energy: -2.119 local terms energy: -154.935485 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: 0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -260.295049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.295049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.295049 (E_RNA) where: Base-Base interactions energy: -95.800 where: short stacking energy: -85.676 Base-Backbone interact. energy: 0.576 local terms energy: -165.070692 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -55.411 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -17.110 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: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -968.040219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.040219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.040219 (E_RNA) where: Base-Base interactions energy: -643.408 where: short stacking energy: -312.454 Base-Backbone interact. energy: -0.446 local terms energy: -324.186512 where: bonds (distance) C4'-P energy: -65.477 bonds (distance) P-C4' energy: -58.885 flat angles C4'-P-C4' energy: -66.860 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -90.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -907.226996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.226996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.226996 (E_RNA) where: Base-Base interactions energy: -611.614 where: short stacking energy: -278.447 Base-Backbone interact. energy: -0.954 local terms energy: -294.659261 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -64.415 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -80.432 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: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -838.455336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.455336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.455336 (E_RNA) where: Base-Base interactions energy: -555.759 where: short stacking energy: -252.615 Base-Backbone interact. energy: -1.856 local terms energy: -280.840288 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -70.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -766.111647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.111647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.111647 (E_RNA) where: Base-Base interactions energy: -487.802 where: short stacking energy: -221.612 Base-Backbone interact. energy: -1.249 local terms energy: -277.060530 where: bonds (distance) C4'-P energy: -58.427 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -70.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -751.760471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.760471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.760471 (E_RNA) where: Base-Base interactions energy: -506.083 where: short stacking energy: -225.716 Base-Backbone interact. energy: -1.046 local terms energy: -244.631222 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -66.090 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: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -684.928539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.928539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.928539 (E_RNA) where: Base-Base interactions energy: -463.257 where: short stacking energy: -202.564 Base-Backbone interact. energy: -0.284 local terms energy: -221.386866 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -632.472905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.472905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.472905 (E_RNA) where: Base-Base interactions energy: -401.806 where: short stacking energy: -188.023 Base-Backbone interact. energy: -1.487 local terms energy: -229.179314 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -282.257151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.257151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.257151 (E_RNA) where: Base-Base interactions energy: -98.026 where: short stacking energy: -89.524 Base-Backbone interact. energy: -0.780 local terms energy: -183.451056 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -58.095 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: 2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -258.153188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.153188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.153188 (E_RNA) where: Base-Base interactions energy: -107.261 where: short stacking energy: -82.978 Base-Backbone interact. energy: -0.604 local terms energy: -150.288072 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: 3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -227.082875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.082875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.082875 (E_RNA) where: Base-Base interactions energy: -85.260 where: short stacking energy: -58.154 Base-Backbone interact. energy: 0.841 local terms energy: -142.663446 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -951.494452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.494452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.494452 (E_RNA) where: Base-Base interactions energy: -645.756 where: short stacking energy: -293.015 Base-Backbone interact. energy: 3.694 local terms energy: -309.432688 where: bonds (distance) C4'-P energy: -59.539 bonds (distance) P-C4' energy: -61.388 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -82.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -898.472981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.472981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.472981 (E_RNA) where: Base-Base interactions energy: -604.380 where: short stacking energy: -277.211 Base-Backbone interact. energy: -1.046 local terms energy: -293.046689 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -41.855 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -851.764307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.764307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.764307 (E_RNA) where: Base-Base interactions energy: -563.965 where: short stacking energy: -231.467 Base-Backbone interact. energy: 0.281 local terms energy: -288.080304 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -72.797 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: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -757.049504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.049504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.049504 (E_RNA) where: Base-Base interactions energy: -494.845 where: short stacking energy: -225.152 Base-Backbone interact. energy: 0.440 local terms energy: -262.644598 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: -59.299 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: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -771.084880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.084880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.084880 (E_RNA) where: Base-Base interactions energy: -494.741 where: short stacking energy: -239.503 Base-Backbone interact. energy: -1.890 local terms energy: -274.453668 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -59.761 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -64.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -713.336936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.336936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.336936 (E_RNA) where: Base-Base interactions energy: -483.485 where: short stacking energy: -231.235 Base-Backbone interact. energy: -2.563 local terms energy: -227.288942 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -59.349 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: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -607.679553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.679553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.679553 (E_RNA) where: Base-Base interactions energy: -394.955 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.173 local terms energy: -212.551201 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -40.508 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: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -291.220780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.220780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.220780 (E_RNA) where: Base-Base interactions energy: -126.136 where: short stacking energy: -77.043 Base-Backbone interact. energy: 2.323 local terms energy: -167.407703 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -30.700 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: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -267.578816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.578816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.578816 (E_RNA) where: Base-Base interactions energy: -120.898 where: short stacking energy: -92.125 Base-Backbone interact. energy: -2.011 local terms energy: -144.670680 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: 0.682 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: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -243.775116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.775116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.775116 (E_RNA) where: Base-Base interactions energy: -84.425 where: short stacking energy: -60.406 Base-Backbone interact. energy: 3.161 local terms energy: -162.511500 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: 8.280 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: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -946.735449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.735449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.735449 (E_RNA) where: Base-Base interactions energy: -645.545 where: short stacking energy: -286.574 Base-Backbone interact. energy: 4.316 local terms energy: -305.506012 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -47.867 tors. eta vs tors. theta energy: -84.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -916.179637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.179637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.179637 (E_RNA) where: Base-Base interactions energy: -604.681 where: short stacking energy: -292.701 Base-Backbone interact. energy: -1.871 local terms energy: -309.627464 where: bonds (distance) C4'-P energy: -58.813 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -68.801 flat angles P-C4'-P energy: -44.874 tors. eta vs tors. theta energy: -85.011 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: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -833.858411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.858411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.858411 (E_RNA) where: Base-Base interactions energy: -562.590 where: short stacking energy: -255.064 Base-Backbone interact. energy: 2.164 local terms energy: -273.432962 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -58.981 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -68.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -781.033517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.033517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.033517 (E_RNA) where: Base-Base interactions energy: -508.580 where: short stacking energy: -242.493 Base-Backbone interact. energy: 0.627 local terms energy: -273.080241 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -71.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -752.624738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.624738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.624738 (E_RNA) where: Base-Base interactions energy: -488.594 where: short stacking energy: -228.066 Base-Backbone interact. energy: -0.485 local terms energy: -263.545542 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -71.721 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: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -702.805798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.805798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.805798 (E_RNA) where: Base-Base interactions energy: -472.859 where: short stacking energy: -189.989 Base-Backbone interact. energy: -2.413 local terms energy: -227.533409 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -570.964343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.964343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.964343 (E_RNA) where: Base-Base interactions energy: -351.770 where: short stacking energy: -157.975 Base-Backbone interact. energy: 1.352 local terms energy: -220.547098 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -35.668 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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -277.651294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.651294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.651294 (E_RNA) where: Base-Base interactions energy: -91.042 where: short stacking energy: -87.487 Base-Backbone interact. energy: -0.562 local terms energy: -186.047030 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -3.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -330.040351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.040351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.040351 (E_RNA) where: Base-Base interactions energy: -168.218 where: short stacking energy: -109.529 Base-Backbone interact. energy: -0.203 local terms energy: -161.619131 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -11.163 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: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -231.479639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.479639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.479639 (E_RNA) where: Base-Base interactions energy: -70.155 where: short stacking energy: -52.656 Base-Backbone interact. energy: 4.180 local terms energy: -165.504886 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -63.407 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: 10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -954.205512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.205512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.205512 (E_RNA) where: Base-Base interactions energy: -649.148 where: short stacking energy: -296.609 Base-Backbone interact. energy: -0.894 local terms energy: -304.163837 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -61.365 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -87.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -947.093107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.093107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.093107 (E_RNA) where: Base-Base interactions energy: -632.055 where: short stacking energy: -282.897 Base-Backbone interact. energy: -3.186 local terms energy: -311.852386 where: bonds (distance) C4'-P energy: -55.563 bonds (distance) P-C4' energy: -62.952 flat angles C4'-P-C4' energy: -69.639 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -79.541 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: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -860.834437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.834437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.834437 (E_RNA) where: Base-Base interactions energy: -573.595 where: short stacking energy: -260.329 Base-Backbone interact. energy: -0.406 local terms energy: -286.833042 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -58.971 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -76.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -773.095265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.095265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.095265 (E_RNA) where: Base-Base interactions energy: -504.634 where: short stacking energy: -257.015 Base-Backbone interact. energy: -1.220 local terms energy: -267.241709 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -62.197 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -71.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -749.197407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.197407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.197407 (E_RNA) where: Base-Base interactions energy: -491.170 where: short stacking energy: -231.475 Base-Backbone interact. energy: -2.007 local terms energy: -256.019745 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -55.809 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -63.490 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: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -721.995812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.995812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.995812 (E_RNA) where: Base-Base interactions energy: -476.619 where: short stacking energy: -215.479 Base-Backbone interact. energy: -1.661 local terms energy: -243.716008 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -31.727 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: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -575.902607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.902607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.902607 (E_RNA) where: Base-Base interactions energy: -334.709 where: short stacking energy: -161.181 Base-Backbone interact. energy: -1.751 local terms energy: -239.443371 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -60.843 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -313.913871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.913871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.913871 (E_RNA) where: Base-Base interactions energy: -110.106 where: short stacking energy: -85.251 Base-Backbone interact. energy: -1.675 local terms energy: -202.133228 where: bonds (distance) C4'-P energy: -61.931 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -4.728 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: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -239.071017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.071017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.071017 (E_RNA) where: Base-Base interactions energy: -88.016 where: short stacking energy: -64.533 Base-Backbone interact. energy: 1.405 local terms energy: -152.460052 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -29.853 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: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -236.997422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.997422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.997422 (E_RNA) where: Base-Base interactions energy: -71.458 where: short stacking energy: -66.052 Base-Backbone interact. energy: 0.884 local terms energy: -166.423078 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -58.476 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: 8.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -960.493358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.493358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.493358 (E_RNA) where: Base-Base interactions energy: -643.478 where: short stacking energy: -284.096 Base-Backbone interact. energy: -0.546 local terms energy: -316.469350 where: bonds (distance) C4'-P energy: -57.419 bonds (distance) P-C4' energy: -65.500 flat angles C4'-P-C4' energy: -61.494 flat angles P-C4'-P energy: -42.551 tors. eta vs tors. theta energy: -89.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -902.428353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.428353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.428353 (E_RNA) where: Base-Base interactions energy: -610.653 where: short stacking energy: -273.172 Base-Backbone interact. energy: -2.558 local terms energy: -289.217049 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -60.967 flat angles P-C4'-P energy: -46.353 tors. eta vs tors. theta energy: -76.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -867.980940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.980940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.980940 (E_RNA) where: Base-Base interactions energy: -570.041 where: short stacking energy: -248.280 Base-Backbone interact. energy: 1.194 local terms energy: -299.133979 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -59.378 flat angles C4'-P-C4' energy: -62.366 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -77.032 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: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -786.596835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.596835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.596835 (E_RNA) where: Base-Base interactions energy: -509.914 where: short stacking energy: -234.331 Base-Backbone interact. energy: -2.140 local terms energy: -274.542686 where: bonds (distance) C4'-P energy: -57.095 bonds (distance) P-C4' energy: -58.840 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -65.456 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: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -728.851373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.851373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.851373 (E_RNA) where: Base-Base interactions energy: -463.103 where: short stacking energy: -199.945 Base-Backbone interact. energy: -1.511 local terms energy: -264.237482 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -60.778 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -54.739 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: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -728.593453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.593453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.593453 (E_RNA) where: Base-Base interactions energy: -483.075 where: short stacking energy: -218.818 Base-Backbone interact. energy: -1.263 local terms energy: -244.255581 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -569.435712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.435712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.435712 (E_RNA) where: Base-Base interactions energy: -366.832 where: short stacking energy: -160.932 Base-Backbone interact. energy: -1.010 local terms energy: -201.593964 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -334.812843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.812843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.812843 (E_RNA) where: Base-Base interactions energy: -153.652 where: short stacking energy: -96.487 Base-Backbone interact. energy: 7.903 local terms energy: -189.063856 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -4.902 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: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -270.451643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.451643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.451643 (E_RNA) where: Base-Base interactions energy: -95.140 where: short stacking energy: -81.218 Base-Backbone interact. energy: -0.651 local terms energy: -174.660377 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -0.877 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: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -230.730727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.730727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.730727 (E_RNA) where: Base-Base interactions energy: -67.333 where: short stacking energy: -66.176 Base-Backbone interact. energy: -1.141 local terms energy: -162.256574 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: 1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -949.222471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.222471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.222471 (E_RNA) where: Base-Base interactions energy: -650.725 where: short stacking energy: -299.485 Base-Backbone interact. energy: -0.561 local terms energy: -297.936233 where: bonds (distance) C4'-P energy: -56.564 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -46.077 tors. eta vs tors. theta energy: -84.716 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: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -910.775595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.775595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.775595 (E_RNA) where: Base-Base interactions energy: -609.471 where: short stacking energy: -282.706 Base-Backbone interact. energy: -2.483 local terms energy: -298.821564 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -78.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -879.097989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.097989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.097989 (E_RNA) where: Base-Base interactions energy: -587.565 where: short stacking energy: -261.724 Base-Backbone interact. energy: -1.912 local terms energy: -289.621493 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -63.189 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -78.354 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: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -763.974132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.974132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.974132 (E_RNA) where: Base-Base interactions energy: -505.059 where: short stacking energy: -237.126 Base-Backbone interact. energy: -1.391 local terms energy: -257.524069 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -57.788 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: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -758.461783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.461783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.461783 (E_RNA) where: Base-Base interactions energy: -500.875 where: short stacking energy: -220.389 Base-Backbone interact. energy: 2.360 local terms energy: -259.947479 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -39.464 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: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -726.258327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.258327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.258327 (E_RNA) where: Base-Base interactions energy: -472.449 where: short stacking energy: -207.638 Base-Backbone interact. energy: -0.839 local terms energy: -252.970694 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -61.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -561.707408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.707408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.707408 (E_RNA) where: Base-Base interactions energy: -344.610 where: short stacking energy: -157.335 Base-Backbone interact. energy: 2.121 local terms energy: -219.218205 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -365.070649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.070649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.070649 (E_RNA) where: Base-Base interactions energy: -180.243 where: short stacking energy: -110.624 Base-Backbone interact. energy: -1.076 local terms energy: -183.750970 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -269.831054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.831054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.831054 (E_RNA) where: Base-Base interactions energy: -84.091 where: short stacking energy: -77.821 Base-Backbone interact. energy: -1.639 local terms energy: -184.100462 where: bonds (distance) C4'-P energy: -58.659 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: 8.239 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: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -249.552869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.552869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.552869 (E_RNA) where: Base-Base interactions energy: -93.824 where: short stacking energy: -88.286 Base-Backbone interact. energy: 0.957 local terms energy: -156.685966 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -950.765793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.765793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.765793 (E_RNA) where: Base-Base interactions energy: -637.519 where: short stacking energy: -280.446 Base-Backbone interact. energy: -1.601 local terms energy: -311.645906 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -59.965 flat angles C4'-P-C4' energy: -66.946 flat angles P-C4'-P energy: -46.405 tors. eta vs tors. theta energy: -80.615 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: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -924.773822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.773822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.773822 (E_RNA) where: Base-Base interactions energy: -630.534 where: short stacking energy: -281.798 Base-Backbone interact. energy: -0.235 local terms energy: -294.005507 where: bonds (distance) C4'-P energy: -58.297 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -87.884 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: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -861.762637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.762637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.762637 (E_RNA) where: Base-Base interactions energy: -567.905 where: short stacking energy: -250.495 Base-Backbone interact. energy: 1.721 local terms energy: -295.579061 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -63.391 flat angles P-C4'-P energy: -46.682 tors. eta vs tors. theta energy: -76.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -801.316180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.316180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.316180 (E_RNA) where: Base-Base interactions energy: -533.030 where: short stacking energy: -250.056 Base-Backbone interact. energy: -1.414 local terms energy: -266.871893 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -65.281 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -60.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -732.593321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.593321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.593321 (E_RNA) where: Base-Base interactions energy: -480.403 where: short stacking energy: -212.228 Base-Backbone interact. energy: -1.176 local terms energy: -251.013946 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -60.104 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -58.513 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: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -716.195208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.195208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.195208 (E_RNA) where: Base-Base interactions energy: -460.652 where: short stacking energy: -188.485 Base-Backbone interact. energy: 0.790 local terms energy: -256.333489 where: bonds (distance) C4'-P energy: -56.506 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -64.237 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -547.026740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.026740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.026740 (E_RNA) where: Base-Base interactions energy: -331.948 where: short stacking energy: -138.727 Base-Backbone interact. energy: -2.990 local terms energy: -212.089317 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -58.020 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -350.857139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.857139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.857139 (E_RNA) where: Base-Base interactions energy: -170.721 where: short stacking energy: -107.765 Base-Backbone interact. energy: -0.731 local terms energy: -179.405030 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -268.723523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.723523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.723523 (E_RNA) where: Base-Base interactions energy: -83.145 where: short stacking energy: -70.514 Base-Backbone interact. energy: -0.268 local terms energy: -185.310255 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: 10.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -231.939984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.939984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.939984 (E_RNA) where: Base-Base interactions energy: -77.418 where: short stacking energy: -64.082 Base-Backbone interact. energy: 1.710 local terms energy: -156.231591 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: 9.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -962.366016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.366016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.366016 (E_RNA) where: Base-Base interactions energy: -640.119 where: short stacking energy: -287.183 Base-Backbone interact. energy: -1.044 local terms energy: -321.202710 where: bonds (distance) C4'-P energy: -60.542 bonds (distance) P-C4' energy: -60.299 flat angles C4'-P-C4' energy: -67.198 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -86.946 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: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -921.066054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.066054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.066054 (E_RNA) where: Base-Base interactions energy: -624.442 where: short stacking energy: -278.269 Base-Backbone interact. energy: -0.330 local terms energy: -296.293254 where: bonds (distance) C4'-P energy: -59.890 bonds (distance) P-C4' energy: -64.647 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -83.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -880.962478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.962478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.962478 (E_RNA) where: Base-Base interactions energy: -590.834 where: short stacking energy: -259.144 Base-Backbone interact. energy: -0.392 local terms energy: -289.736306 where: bonds (distance) C4'-P energy: -60.775 bonds (distance) P-C4' energy: -61.203 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -74.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -776.233836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.233836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.233836 (E_RNA) where: Base-Base interactions energy: -500.015 where: short stacking energy: -229.826 Base-Backbone interact. energy: -2.445 local terms energy: -273.774031 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -68.165 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: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -777.326772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.326772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.326772 (E_RNA) where: Base-Base interactions energy: -501.267 where: short stacking energy: -234.764 Base-Backbone interact. energy: -1.064 local terms energy: -274.995318 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -66.800 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -64.550 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: 393 Temperature: 1.150000 Total energy: -723.604959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.604959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.604959 (E_RNA) where: Base-Base interactions energy: -462.988 where: short stacking energy: -199.705 Base-Backbone interact. energy: 0.177 local terms energy: -260.794142 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -46.139 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -510.679141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.679141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.679141 (E_RNA) where: Base-Base interactions energy: -299.995 where: short stacking energy: -141.322 Base-Backbone interact. energy: -0.396 local terms energy: -210.288854 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -61.036 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -33.154 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: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -273.499581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.499581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.499581 (E_RNA) where: Base-Base interactions energy: -97.985 where: short stacking energy: -66.814 Base-Backbone interact. energy: -2.701 local terms energy: -172.813391 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: 5.104 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: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -310.030652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.030652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.030652 (E_RNA) where: Base-Base interactions energy: -138.752 where: short stacking energy: -82.977 Base-Backbone interact. energy: -0.478 local terms energy: -170.800086 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: 1.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -254.761902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.761902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.761902 (E_RNA) where: Base-Base interactions energy: -95.334 where: short stacking energy: -71.039 Base-Backbone interact. energy: -1.039 local terms energy: -158.388894 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: 3.682 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: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -941.870553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.870553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.870553 (E_RNA) where: Base-Base interactions energy: -640.031 where: short stacking energy: -279.383 Base-Backbone interact. energy: -0.602 local terms energy: -301.237103 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -64.389 flat angles P-C4'-P energy: -47.905 tors. eta vs tors. theta energy: -83.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -932.166585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.166585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.166585 (E_RNA) where: Base-Base interactions energy: -628.478 where: short stacking energy: -277.803 Base-Backbone interact. energy: -0.732 local terms energy: -302.956732 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -69.147 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -84.975 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -857.410714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.410714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.410714 (E_RNA) where: Base-Base interactions energy: -572.934 where: short stacking energy: -261.017 Base-Backbone interact. energy: 0.445 local terms energy: -284.921595 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -64.316 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -72.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -810.220325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.220325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.220325 (E_RNA) where: Base-Base interactions energy: -540.777 where: short stacking energy: -247.939 Base-Backbone interact. energy: -2.643 local terms energy: -266.799640 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -74.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -752.019102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.019102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.019102 (E_RNA) where: Base-Base interactions energy: -503.328 where: short stacking energy: -222.013 Base-Backbone interact. energy: -0.103 local terms energy: -248.587561 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -58.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -706.308448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.308448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.308448 (E_RNA) where: Base-Base interactions energy: -450.362 where: short stacking energy: -203.955 Base-Backbone interact. energy: -0.986 local terms energy: -254.960589 where: bonds (distance) C4'-P energy: -55.910 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -56.808 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -53.002 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: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -573.432488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.432488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.432488 (E_RNA) where: Base-Base interactions energy: -361.800 where: short stacking energy: -163.361 Base-Backbone interact. energy: 1.884 local terms energy: -213.516156 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -34.976 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: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -282.613326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.613326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.613326 (E_RNA) where: Base-Base interactions energy: -101.589 where: short stacking energy: -77.931 Base-Backbone interact. energy: -1.037 local terms energy: -179.987414 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: 7.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -326.808157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.808157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.808157 (E_RNA) where: Base-Base interactions energy: -148.804 where: short stacking energy: -71.837 Base-Backbone interact. energy: 0.080 local terms energy: -178.083885 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -237.990147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.990147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.990147 (E_RNA) where: Base-Base interactions energy: -78.365 where: short stacking energy: -65.123 Base-Backbone interact. energy: -0.572 local terms energy: -159.052939 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: 9.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -948.688015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.688015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.688015 (E_RNA) where: Base-Base interactions energy: -641.183 where: short stacking energy: -294.372 Base-Backbone interact. energy: -3.466 local terms energy: -304.038965 where: bonds (distance) C4'-P energy: -53.598 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -60.332 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -89.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -932.446918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.446918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.446918 (E_RNA) where: Base-Base interactions energy: -633.000 where: short stacking energy: -281.632 Base-Backbone interact. energy: -0.110 local terms energy: -299.337259 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -67.484 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -84.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -852.374628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.374628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.374628 (E_RNA) where: Base-Base interactions energy: -580.401 where: short stacking energy: -242.906 Base-Backbone interact. energy: -1.012 local terms energy: -270.961850 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -62.215 flat angles P-C4'-P energy: -32.971 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: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -747.268778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.268778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.268778 (E_RNA) where: Base-Base interactions energy: -495.061 where: short stacking energy: -218.089 Base-Backbone interact. energy: -3.489 local terms energy: -248.719151 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -43.675 tors. eta vs tors. theta energy: -51.336 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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -762.044585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.044585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.044585 (E_RNA) where: Base-Base interactions energy: -513.643 where: short stacking energy: -229.011 Base-Backbone interact. energy: 0.229 local terms energy: -248.630767 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -59.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -708.691440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.691440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.691440 (E_RNA) where: Base-Base interactions energy: -483.275 where: short stacking energy: -209.435 Base-Backbone interact. energy: 6.340 local terms energy: -231.756817 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -569.836736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.836736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.836736 (E_RNA) where: Base-Base interactions energy: -349.560 where: short stacking energy: -151.007 Base-Backbone interact. energy: -1.373 local terms energy: -218.903656 where: bonds (distance) C4'-P energy: -63.730 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -338.816278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.816278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.816278 (E_RNA) where: Base-Base interactions energy: -158.778 where: short stacking energy: -81.432 Base-Backbone interact. energy: -1.368 local terms energy: -178.669563 where: bonds (distance) C4'-P energy: -53.599 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: 4.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -272.180984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.180984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.180984 (E_RNA) where: Base-Base interactions energy: -87.383 where: short stacking energy: -68.428 Base-Backbone interact. energy: -1.014 local terms energy: -183.784235 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -253.342347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.342347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.342347 (E_RNA) where: Base-Base interactions energy: -107.449 where: short stacking energy: -63.535 Base-Backbone interact. energy: 4.796 local terms energy: -150.689163 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -59.206 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: 16.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -945.641375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.641375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.641375 (E_RNA) where: Base-Base interactions energy: -638.967 where: short stacking energy: -298.552 Base-Backbone interact. energy: 0.807 local terms energy: -307.481137 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -64.195 flat angles C4'-P-C4' energy: -66.670 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -91.891 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: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -928.695436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.695436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.695436 (E_RNA) where: Base-Base interactions energy: -635.372 where: short stacking energy: -264.393 Base-Backbone interact. energy: 0.132 local terms energy: -293.455868 where: bonds (distance) C4'-P energy: -54.332 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -80.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -876.480105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.480105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.480105 (E_RNA) where: Base-Base interactions energy: -588.250 where: short stacking energy: -251.726 Base-Backbone interact. energy: -2.290 local terms energy: -285.939707 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -63.570 flat angles C4'-P-C4' energy: -63.275 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -74.156 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: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -757.591068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.591068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.591068 (E_RNA) where: Base-Base interactions energy: -490.271 where: short stacking energy: -222.320 Base-Backbone interact. energy: -1.066 local terms energy: -266.254105 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -57.020 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -65.030 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: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -746.641264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.641264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.641264 (E_RNA) where: Base-Base interactions energy: -487.646 where: short stacking energy: -230.902 Base-Backbone interact. energy: -1.878 local terms energy: -257.117696 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -59.732 flat angles C4'-P-C4' energy: -62.107 flat angles P-C4'-P energy: -26.366 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: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -730.432637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.432637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.432637 (E_RNA) where: Base-Base interactions energy: -491.620 where: short stacking energy: -212.565 Base-Backbone interact. energy: -1.649 local terms energy: -237.164001 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -63.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -562.073646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.073646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.073646 (E_RNA) where: Base-Base interactions energy: -342.218 where: short stacking energy: -157.947 Base-Backbone interact. energy: -2.123 local terms energy: -217.732704 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -41.272 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: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -317.536554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.536554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.536554 (E_RNA) where: Base-Base interactions energy: -128.559 where: short stacking energy: -84.556 Base-Backbone interact. energy: -0.392 local terms energy: -188.585087 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -6.292 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: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -309.647878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.647878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.647878 (E_RNA) where: Base-Base interactions energy: -148.768 where: short stacking energy: -83.287 Base-Backbone interact. energy: 0.947 local terms energy: -161.826983 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: 0.964 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: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -242.000794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.000794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.000794 (E_RNA) where: Base-Base interactions energy: -77.936 where: short stacking energy: -71.073 Base-Backbone interact. energy: -1.579 local terms energy: -162.485822 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -951.748470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.748470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.748470 (E_RNA) where: Base-Base interactions energy: -637.589 where: short stacking energy: -293.433 Base-Backbone interact. energy: -1.777 local terms energy: -312.382835 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -43.439 tors. eta vs tors. theta energy: -90.119 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: -927.699940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.699940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.699940 (E_RNA) where: Base-Base interactions energy: -612.729 where: short stacking energy: -257.126 Base-Backbone interact. energy: 0.525 local terms energy: -315.495871 where: bonds (distance) C4'-P energy: -59.907 bonds (distance) P-C4' energy: -65.052 flat angles C4'-P-C4' energy: -66.617 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -80.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -872.370977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.370977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.370977 (E_RNA) where: Base-Base interactions energy: -589.159 where: short stacking energy: -266.362 Base-Backbone interact. energy: -0.508 local terms energy: -282.703386 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -58.343 flat angles C4'-P-C4' energy: -65.264 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -73.772 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: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -783.943929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.943929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.943929 (E_RNA) where: Base-Base interactions energy: -524.717 where: short stacking energy: -230.375 Base-Backbone interact. energy: -0.804 local terms energy: -258.423198 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -64.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -700.516485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.516485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.516485 (E_RNA) where: Base-Base interactions energy: -449.735 where: short stacking energy: -198.813 Base-Backbone interact. energy: -0.197 local terms energy: -250.584448 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -64.852 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -768.650883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.650883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.650883 (E_RNA) where: Base-Base interactions energy: -504.551 where: short stacking energy: -213.438 Base-Backbone interact. energy: -1.594 local terms energy: -262.506781 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -63.131 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: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -601.256948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.256948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.256948 (E_RNA) where: Base-Base interactions energy: -368.578 where: short stacking energy: -166.305 Base-Backbone interact. energy: -1.772 local terms energy: -230.906598 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -326.144675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.144675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.144675 (E_RNA) where: Base-Base interactions energy: -155.784 where: short stacking energy: -82.546 Base-Backbone interact. energy: -0.590 local terms energy: -169.771158 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: 0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -318.081030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.081030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.081030 (E_RNA) where: Base-Base interactions energy: -153.533 where: short stacking energy: -69.170 Base-Backbone interact. energy: 4.938 local terms energy: -169.485565 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -244.165234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.165234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.165234 (E_RNA) where: Base-Base interactions energy: -77.347 where: short stacking energy: -70.791 Base-Backbone interact. energy: -1.541 local terms energy: -165.277600 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: 1.060 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: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -944.278564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.278564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.278564 (E_RNA) where: Base-Base interactions energy: -636.833 where: short stacking energy: -273.549 Base-Backbone interact. energy: -0.531 local terms energy: -306.914911 where: bonds (distance) C4'-P energy: -62.064 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -64.270 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -81.468 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: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -912.098377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.098377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.098377 (E_RNA) where: Base-Base interactions energy: -609.956 where: short stacking energy: -268.978 Base-Backbone interact. energy: -0.964 local terms energy: -301.178958 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -58.054 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -85.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -847.710796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.710796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.710796 (E_RNA) where: Base-Base interactions energy: -570.598 where: short stacking energy: -254.801 Base-Backbone interact. energy: 4.464 local terms energy: -281.576776 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -58.276 flat angles C4'-P-C4' energy: -60.846 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -70.145 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: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -792.682859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.682859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.682859 (E_RNA) where: Base-Base interactions energy: -510.231 where: short stacking energy: -246.513 Base-Backbone interact. energy: 0.663 local terms energy: -283.115184 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -62.702 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -46.558 tors. eta vs tors. theta energy: -67.186 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: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -760.191629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.191629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.191629 (E_RNA) where: Base-Base interactions energy: -508.723 where: short stacking energy: -218.317 Base-Backbone interact. energy: -1.192 local terms energy: -250.276476 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -54.580 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -56.072 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: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -688.064041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.064041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.064041 (E_RNA) where: Base-Base interactions energy: -452.947 where: short stacking energy: -211.817 Base-Backbone interact. energy: -1.626 local terms energy: -233.490796 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -52.707 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: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -647.129365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.129365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.129365 (E_RNA) where: Base-Base interactions energy: -414.525 where: short stacking energy: -205.906 Base-Backbone interact. energy: -2.120 local terms energy: -230.484802 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -291.740097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.740097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.740097 (E_RNA) where: Base-Base interactions energy: -119.080 where: short stacking energy: -82.544 Base-Backbone interact. energy: 2.920 local terms energy: -175.580824 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: 3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -339.185653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.185653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.185653 (E_RNA) where: Base-Base interactions energy: -186.648 where: short stacking energy: -110.970 Base-Backbone interact. energy: -1.589 local terms energy: -150.948738 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -257.046036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.046036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.046036 (E_RNA) where: Base-Base interactions energy: -78.703 where: short stacking energy: -57.432 Base-Backbone interact. energy: -0.311 local terms energy: -178.031779 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: 3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -939.708378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.708378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.708378 (E_RNA) where: Base-Base interactions energy: -631.643 where: short stacking energy: -274.508 Base-Backbone interact. energy: 0.676 local terms energy: -308.740941 where: bonds (distance) C4'-P energy: -63.160 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -62.412 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -84.612 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: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -934.517038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.517038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.517038 (E_RNA) where: Base-Base interactions energy: -617.666 where: short stacking energy: -272.776 Base-Backbone interact. energy: 0.037 local terms energy: -316.888757 where: bonds (distance) C4'-P energy: -63.701 bonds (distance) P-C4' energy: -58.719 flat angles C4'-P-C4' energy: -65.251 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -84.970 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -832.984667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.984667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.984667 (E_RNA) where: Base-Base interactions energy: -544.796 where: short stacking energy: -270.684 Base-Backbone interact. energy: -0.185 local terms energy: -288.003538 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -66.139 flat angles C4'-P-C4' energy: -61.606 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -74.466 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -759.185959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.185959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.185959 (E_RNA) where: Base-Base interactions energy: -479.234 where: short stacking energy: -217.281 Base-Backbone interact. energy: -0.524 local terms energy: -279.427784 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -66.424 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: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -726.076794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.076794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.076794 (E_RNA) where: Base-Base interactions energy: -460.962 where: short stacking energy: -219.856 Base-Backbone interact. energy: -0.626 local terms energy: -264.488535 where: bonds (distance) C4'-P energy: -58.217 bonds (distance) P-C4' energy: -62.297 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -679.444497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.444497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.444497 (E_RNA) where: Base-Base interactions energy: -433.074 where: short stacking energy: -200.649 Base-Backbone interact. energy: -1.617 local terms energy: -244.753840 where: bonds (distance) C4'-P energy: -57.344 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -52.635 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: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -698.548103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.548103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.548103 (E_RNA) where: Base-Base interactions energy: -464.983 where: short stacking energy: -204.232 Base-Backbone interact. energy: -1.511 local terms energy: -232.053806 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -297.662243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.662243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.662243 (E_RNA) where: Base-Base interactions energy: -114.678 where: short stacking energy: -78.144 Base-Backbone interact. energy: 1.212 local terms energy: -184.196630 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -32.618 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: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -322.856158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.856158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.856158 (E_RNA) where: Base-Base interactions energy: -154.920 where: short stacking energy: -100.821 Base-Backbone interact. energy: 0.592 local terms energy: -168.527650 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -234.312239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.312239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.312239 (E_RNA) where: Base-Base interactions energy: -85.247 where: short stacking energy: -66.255 Base-Backbone interact. energy: -0.319 local terms energy: -148.745774 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: 13.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -950.326446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.326446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.326446 (E_RNA) where: Base-Base interactions energy: -639.532 where: short stacking energy: -285.119 Base-Backbone interact. energy: -1.702 local terms energy: -309.092778 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -61.255 flat angles C4'-P-C4' energy: -73.510 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -81.274 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: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -924.718514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.718514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.718514 (E_RNA) where: Base-Base interactions energy: -626.180 where: short stacking energy: -266.189 Base-Backbone interact. energy: -0.151 local terms energy: -298.386918 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -61.164 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -84.452 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: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -826.090514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.090514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.090514 (E_RNA) where: Base-Base interactions energy: -534.816 where: short stacking energy: -268.892 Base-Backbone interact. energy: -0.496 local terms energy: -290.778079 where: bonds (distance) C4'-P energy: -59.018 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -59.843 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -76.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -744.825654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.825654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.825654 (E_RNA) where: Base-Base interactions energy: -503.891 where: short stacking energy: -231.166 Base-Backbone interact. energy: -0.398 local terms energy: -240.536404 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -55.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -728.520219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.520219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.520219 (E_RNA) where: Base-Base interactions energy: -473.594 where: short stacking energy: -218.444 Base-Backbone interact. energy: -0.901 local terms energy: -254.024837 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -57.879 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: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -654.236766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.236766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.236766 (E_RNA) where: Base-Base interactions energy: -396.803 where: short stacking energy: -185.375 Base-Backbone interact. energy: 0.986 local terms energy: -258.419957 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -56.471 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: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -616.234901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.234901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.234901 (E_RNA) where: Base-Base interactions energy: -390.419 where: short stacking energy: -190.202 Base-Backbone interact. energy: -0.303 local terms energy: -225.513135 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -41.317 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: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -291.787231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.787231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.787231 (E_RNA) where: Base-Base interactions energy: -120.927 where: short stacking energy: -69.435 Base-Backbone interact. energy: 1.778 local terms energy: -172.638073 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -61.005 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: 7.705 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: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -285.753423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.753423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.753423 (E_RNA) where: Base-Base interactions energy: -114.847 where: short stacking energy: -72.343 Base-Backbone interact. energy: -1.042 local terms energy: -169.864671 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: 5.267 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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -269.360055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.360055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.360055 (E_RNA) where: Base-Base interactions energy: -111.023 where: short stacking energy: -69.439 Base-Backbone interact. energy: 1.933 local terms energy: -160.269973 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: 5.228 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: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -938.514267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.514267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.514267 (E_RNA) where: Base-Base interactions energy: -626.581 where: short stacking energy: -265.109 Base-Backbone interact. energy: -0.961 local terms energy: -310.972175 where: bonds (distance) C4'-P energy: -60.672 bonds (distance) P-C4' energy: -72.142 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -80.982 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: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -922.983992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.983992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.983992 (E_RNA) where: Base-Base interactions energy: -612.105 where: short stacking energy: -271.062 Base-Backbone interact. energy: -1.756 local terms energy: -309.122329 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -63.130 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -41.013 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: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -827.510514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.510514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.510514 (E_RNA) where: Base-Base interactions energy: -546.330 where: short stacking energy: -243.065 Base-Backbone interact. energy: -0.515 local terms energy: -280.665393 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -58.375 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -77.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -768.412117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.412117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.412117 (E_RNA) where: Base-Base interactions energy: -496.198 where: short stacking energy: -243.499 Base-Backbone interact. energy: -1.032 local terms energy: -271.182137 where: bonds (distance) C4'-P energy: -56.467 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -68.856 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: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -724.149158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.149158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.149158 (E_RNA) where: Base-Base interactions energy: -457.279 where: short stacking energy: -209.907 Base-Backbone interact. energy: -0.466 local terms energy: -266.404080 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -57.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -604.974291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.974291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.974291 (E_RNA) where: Base-Base interactions energy: -373.521 where: short stacking energy: -180.673 Base-Backbone interact. energy: -1.509 local terms energy: -229.944351 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -628.752634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.752634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.752634 (E_RNA) where: Base-Base interactions energy: -398.178 where: short stacking energy: -177.276 Base-Backbone interact. energy: 1.265 local terms energy: -231.839329 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -53.065 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -273.863954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.863954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.863954 (E_RNA) where: Base-Base interactions energy: -98.305 where: short stacking energy: -90.171 Base-Backbone interact. energy: -1.099 local terms energy: -174.460275 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -337.851918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.851918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.851918 (E_RNA) where: Base-Base interactions energy: -165.153 where: short stacking energy: -109.359 Base-Backbone interact. energy: 3.794 local terms energy: -176.493460 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -15.594 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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -269.842151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.842151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.842151 (E_RNA) where: Base-Base interactions energy: -136.232 where: short stacking energy: -75.806 Base-Backbone interact. energy: 8.849 local terms energy: -142.458718 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -33.978 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: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -951.966408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.966408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.966408 (E_RNA) where: Base-Base interactions energy: -630.527 where: short stacking energy: -278.223 Base-Backbone interact. energy: 0.206 local terms energy: -321.645710 where: bonds (distance) C4'-P energy: -60.626 bonds (distance) P-C4' energy: -61.874 flat angles C4'-P-C4' energy: -65.581 flat angles P-C4'-P energy: -45.080 tors. eta vs tors. theta energy: -88.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -895.197281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.197281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.197281 (E_RNA) where: Base-Base interactions energy: -604.706 where: short stacking energy: -270.953 Base-Backbone interact. energy: -2.588 local terms energy: -287.902858 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -43.598 tors. eta vs tors. theta energy: -77.751 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: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -847.112501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.112501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.112501 (E_RNA) where: Base-Base interactions energy: -570.956 where: short stacking energy: -250.552 Base-Backbone interact. energy: -1.159 local terms energy: -274.997597 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -69.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -787.913596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.913596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.913596 (E_RNA) where: Base-Base interactions energy: -533.996 where: short stacking energy: -258.551 Base-Backbone interact. energy: 4.009 local terms energy: -257.926579 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -73.029 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: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -682.534559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.534559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.534559 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -212.081 Base-Backbone interact. energy: 0.435 local terms energy: -247.942853 where: bonds (distance) C4'-P energy: -52.239 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -67.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -652.623122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.623122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.623122 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -175.585 Base-Backbone interact. energy: -1.844 local terms energy: -239.652302 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -60.213 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -42.587 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: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -639.380230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.380230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.380230 (E_RNA) where: Base-Base interactions energy: -395.454 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.886 local terms energy: -243.039690 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -298.428274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.428274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.428274 (E_RNA) where: Base-Base interactions energy: -109.036 where: short stacking energy: -96.059 Base-Backbone interact. energy: -2.658 local terms energy: -186.734678 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -254.825456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.825456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.825456 (E_RNA) where: Base-Base interactions energy: -85.386 where: short stacking energy: -74.351 Base-Backbone interact. energy: -0.227 local terms energy: -169.212356 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: 4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -270.340562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.340562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.340562 (E_RNA) where: Base-Base interactions energy: -104.923 where: short stacking energy: -65.749 Base-Backbone interact. energy: -1.203 local terms energy: -164.214928 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: 5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -949.403382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.403382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.403382 (E_RNA) where: Base-Base interactions energy: -622.691 where: short stacking energy: -283.064 Base-Backbone interact. energy: -0.671 local terms energy: -326.041833 where: bonds (distance) C4'-P energy: -65.261 bonds (distance) P-C4' energy: -61.172 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -48.780 tors. eta vs tors. theta energy: -88.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -868.102762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.102762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.102762 (E_RNA) where: Base-Base interactions energy: -578.870 where: short stacking energy: -270.420 Base-Backbone interact. energy: -1.269 local terms energy: -287.964093 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -43.992 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: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -845.966369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.966369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.966369 (E_RNA) where: Base-Base interactions energy: -573.580 where: short stacking energy: -267.272 Base-Backbone interact. energy: -0.501 local terms energy: -271.885509 where: bonds (distance) C4'-P energy: -53.749 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -72.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -792.788181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.788181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.788181 (E_RNA) where: Base-Base interactions energy: -508.843 where: short stacking energy: -233.576 Base-Backbone interact. energy: -3.061 local terms energy: -280.884163 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -63.109 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -62.878 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: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -693.320497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.320497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.320497 (E_RNA) where: Base-Base interactions energy: -437.540 where: short stacking energy: -193.444 Base-Backbone interact. energy: -2.056 local terms energy: -253.724139 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -61.998 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -53.368 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: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -690.472641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.472641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.472641 (E_RNA) where: Base-Base interactions energy: -444.470 where: short stacking energy: -206.411 Base-Backbone interact. energy: -1.256 local terms energy: -244.747440 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -57.826 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -54.092 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: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -642.215374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.215374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.215374 (E_RNA) where: Base-Base interactions energy: -416.566 where: short stacking energy: -177.017 Base-Backbone interact. energy: -0.493 local terms energy: -225.155731 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -286.819513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.819513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.819513 (E_RNA) where: Base-Base interactions energy: -95.822 where: short stacking energy: -79.717 Base-Backbone interact. energy: -1.953 local terms energy: -189.044478 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -63.485 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -2.836 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: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -267.413789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.413789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.413789 (E_RNA) where: Base-Base interactions energy: -90.404 where: short stacking energy: -70.202 Base-Backbone interact. energy: 1.166 local terms energy: -178.174984 where: bonds (distance) C4'-P energy: -55.743 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -231.204127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.204127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.204127 (E_RNA) where: Base-Base interactions energy: -85.119 where: short stacking energy: -68.509 Base-Backbone interact. energy: -0.078 local terms energy: -146.007237 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: 5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -953.693200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.693200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.693200 (E_RNA) where: Base-Base interactions energy: -642.955 where: short stacking energy: -290.158 Base-Backbone interact. energy: 0.215 local terms energy: -310.953603 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -54.670 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -52.813 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: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -875.310530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.310530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.310530 (E_RNA) where: Base-Base interactions energy: -578.769 where: short stacking energy: -249.277 Base-Backbone interact. energy: -2.262 local terms energy: -294.279473 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -61.786 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -49.288 tors. eta vs tors. theta energy: -67.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -857.976826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.976826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.976826 (E_RNA) where: Base-Base interactions energy: -565.895 where: short stacking energy: -250.274 Base-Backbone interact. energy: -1.100 local terms energy: -290.981686 where: bonds (distance) C4'-P energy: -53.754 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -40.888 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: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -765.574117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.574117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.574117 (E_RNA) where: Base-Base interactions energy: -484.140 where: short stacking energy: -215.234 Base-Backbone interact. energy: -0.781 local terms energy: -280.652705 where: bonds (distance) C4'-P energy: -63.711 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -56.257 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -60.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -746.724465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.724465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.724465 (E_RNA) where: Base-Base interactions energy: -490.908 where: short stacking energy: -225.041 Base-Backbone interact. energy: 1.710 local terms energy: -257.526879 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -685.505487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.505487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.505487 (E_RNA) where: Base-Base interactions energy: -430.436 where: short stacking energy: -207.040 Base-Backbone interact. energy: -0.469 local terms energy: -254.601111 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -51.792 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: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -639.804120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.804120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.804120 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -191.103 Base-Backbone interact. energy: -0.548 local terms energy: -222.230631 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -317.176783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.176783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.176783 (E_RNA) where: Base-Base interactions energy: -149.492 where: short stacking energy: -93.271 Base-Backbone interact. energy: -0.735 local terms energy: -166.950182 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: 3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -285.746647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.746647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.746647 (E_RNA) where: Base-Base interactions energy: -125.952 where: short stacking energy: -82.321 Base-Backbone interact. energy: -2.140 local terms energy: -157.654800 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -0.708 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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -241.151145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.151145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.151145 (E_RNA) where: Base-Base interactions energy: -94.821 where: short stacking energy: -63.149 Base-Backbone interact. energy: 0.630 local terms energy: -146.960108 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -54.239 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: 0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -951.896671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.896671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.896671 (E_RNA) where: Base-Base interactions energy: -635.533 where: short stacking energy: -291.231 Base-Backbone interact. energy: 0.710 local terms energy: -317.073550 where: bonds (distance) C4'-P energy: -58.291 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -48.087 tors. eta vs tors. theta energy: -90.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -934.833249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.833249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.833249 (E_RNA) where: Base-Base interactions energy: -617.328 where: short stacking energy: -288.674 Base-Backbone interact. energy: -1.903 local terms energy: -315.602890 where: bonds (distance) C4'-P energy: -57.738 bonds (distance) P-C4' energy: -61.406 flat angles C4'-P-C4' energy: -69.047 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -86.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -856.029619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.029619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.029619 (E_RNA) where: Base-Base interactions energy: -572.664 where: short stacking energy: -263.748 Base-Backbone interact. energy: 0.108 local terms energy: -283.473755 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -61.193 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -79.476 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: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -761.495810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.495810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.495810 (E_RNA) where: Base-Base interactions energy: -501.801 where: short stacking energy: -239.700 Base-Backbone interact. energy: 1.288 local terms energy: -260.983600 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -62.102 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: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -735.892354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.892354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.892354 (E_RNA) where: Base-Base interactions energy: -472.921 where: short stacking energy: -215.529 Base-Backbone interact. energy: 1.575 local terms energy: -264.545716 where: bonds (distance) C4'-P energy: -59.615 bonds (distance) P-C4' energy: -49.556 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -62.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -698.873331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.873331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.873331 (E_RNA) where: Base-Base interactions energy: -457.508 where: short stacking energy: -201.177 Base-Backbone interact. energy: -0.892 local terms energy: -240.473876 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -54.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -638.565554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.565554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.565554 (E_RNA) where: Base-Base interactions energy: -374.161 where: short stacking energy: -159.869 Base-Backbone interact. energy: -1.323 local terms energy: -263.081101 where: bonds (distance) C4'-P energy: -59.312 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -42.576 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: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -381.370393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.370393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.370393 (E_RNA) where: Base-Base interactions energy: -181.736 where: short stacking energy: -112.504 Base-Backbone interact. energy: -0.921 local terms energy: -198.713258 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -64.211 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -265.658149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.658149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.658149 (E_RNA) where: Base-Base interactions energy: -97.631 where: short stacking energy: -74.971 Base-Backbone interact. energy: 5.149 local terms energy: -173.175253 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -232.426103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.426103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.426103 (E_RNA) where: Base-Base interactions energy: -72.326 where: short stacking energy: -49.010 Base-Backbone interact. energy: -0.939 local terms energy: -159.161692 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: 3.418 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: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -963.494116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.494116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.494116 (E_RNA) where: Base-Base interactions energy: -654.816 where: short stacking energy: -290.010 Base-Backbone interact. energy: 0.194 local terms energy: -308.871400 where: bonds (distance) C4'-P energy: -60.356 bonds (distance) P-C4' energy: -62.313 flat angles C4'-P-C4' energy: -63.290 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -87.128 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: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -935.964217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.964217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.964217 (E_RNA) where: Base-Base interactions energy: -621.400 where: short stacking energy: -280.002 Base-Backbone interact. energy: -1.076 local terms energy: -313.488532 where: bonds (distance) C4'-P energy: -61.091 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -65.416 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -87.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -848.186996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.186996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.186996 (E_RNA) where: Base-Base interactions energy: -562.645 where: short stacking energy: -259.072 Base-Backbone interact. energy: -0.617 local terms energy: -284.925650 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -66.458 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -72.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -768.753900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.753900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.753900 (E_RNA) where: Base-Base interactions energy: -498.691 where: short stacking energy: -248.351 Base-Backbone interact. energy: -1.256 local terms energy: -268.807579 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -59.998 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -69.089 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -743.639609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.639609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.639609 (E_RNA) where: Base-Base interactions energy: -487.075 where: short stacking energy: -219.118 Base-Backbone interact. energy: -1.372 local terms energy: -255.193188 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -65.607 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -57.046 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: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -717.836719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.836719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.836719 (E_RNA) where: Base-Base interactions energy: -477.090 where: short stacking energy: -228.341 Base-Backbone interact. energy: 3.634 local terms energy: -244.380942 where: bonds (distance) C4'-P energy: -54.830 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -50.963 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: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -685.949754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.949754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.949754 (E_RNA) where: Base-Base interactions energy: -449.221 where: short stacking energy: -196.494 Base-Backbone interact. energy: -0.691 local terms energy: -236.038203 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -61.394 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -58.161 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: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -296.533659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.533659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.533659 (E_RNA) where: Base-Base interactions energy: -126.791 where: short stacking energy: -86.220 Base-Backbone interact. energy: -0.417 local terms energy: -169.325466 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -27.511 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: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -272.435461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.435461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.435461 (E_RNA) where: Base-Base interactions energy: -107.258 where: short stacking energy: -99.938 Base-Backbone interact. energy: -1.812 local terms energy: -163.364717 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -18.322 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -229.439688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.439688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.439688 (E_RNA) where: Base-Base interactions energy: -80.400 where: short stacking energy: -69.930 Base-Backbone interact. energy: 0.353 local terms energy: -149.392665 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: 4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -965.253670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.253670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.253670 (E_RNA) where: Base-Base interactions energy: -655.364 where: short stacking energy: -287.699 Base-Backbone interact. energy: -1.430 local terms energy: -308.459587 where: bonds (distance) C4'-P energy: -54.744 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -66.263 flat angles P-C4'-P energy: -45.924 tors. eta vs tors. theta energy: -89.528 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: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -918.313549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.313549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.313549 (E_RNA) where: Base-Base interactions energy: -624.687 where: short stacking energy: -285.184 Base-Backbone interact. energy: 0.627 local terms energy: -294.253772 where: bonds (distance) C4'-P energy: -59.418 bonds (distance) P-C4' energy: -61.274 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -82.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -841.303695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.303695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.303695 (E_RNA) where: Base-Base interactions energy: -562.147 where: short stacking energy: -242.566 Base-Backbone interact. energy: -0.322 local terms energy: -278.834616 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -56.945 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -39.605 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: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -791.678551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.678551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.678551 (E_RNA) where: Base-Base interactions energy: -499.947 where: short stacking energy: -248.173 Base-Backbone interact. energy: -0.650 local terms energy: -291.081679 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -68.773 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: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -735.899338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.899338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.899338 (E_RNA) where: Base-Base interactions energy: -475.796 where: short stacking energy: -219.692 Base-Backbone interact. energy: -0.849 local terms energy: -259.253718 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -60.979 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: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -738.618288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.618288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.618288 (E_RNA) where: Base-Base interactions energy: -475.863 where: short stacking energy: -218.282 Base-Backbone interact. energy: 0.121 local terms energy: -262.876326 where: bonds (distance) C4'-P energy: -52.454 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -61.868 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: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -712.341151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.341151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.341151 (E_RNA) where: Base-Base interactions energy: -478.634 where: short stacking energy: -210.227 Base-Backbone interact. energy: -0.907 local terms energy: -232.800106 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -29.078 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: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -303.476116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.476116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.476116 (E_RNA) where: Base-Base interactions energy: -142.716 where: short stacking energy: -92.837 Base-Backbone interact. energy: -0.885 local terms energy: -159.874742 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -5.456 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: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -259.233928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.233928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.233928 (E_RNA) where: Base-Base interactions energy: -105.289 where: short stacking energy: -87.034 Base-Backbone interact. energy: 0.689 local terms energy: -154.633904 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: 5.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -257.529516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.529516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.529516 (E_RNA) where: Base-Base interactions energy: -98.556 where: short stacking energy: -67.381 Base-Backbone interact. energy: 2.695 local terms energy: -161.669244 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: 8.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -950.139587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.139587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.139587 (E_RNA) where: Base-Base interactions energy: -638.159 where: short stacking energy: -280.508 Base-Backbone interact. energy: 1.643 local terms energy: -313.623736 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -64.763 flat angles C4'-P-C4' energy: -68.171 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -82.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -923.273860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.273860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.273860 (E_RNA) where: Base-Base interactions energy: -608.627 where: short stacking energy: -275.266 Base-Backbone interact. energy: -0.400 local terms energy: -314.247424 where: bonds (distance) C4'-P energy: -58.735 bonds (distance) P-C4' energy: -59.345 flat angles C4'-P-C4' energy: -65.131 flat angles P-C4'-P energy: -43.566 tors. eta vs tors. theta energy: -87.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -842.774218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.774218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.774218 (E_RNA) where: Base-Base interactions energy: -563.858 where: short stacking energy: -267.506 Base-Backbone interact. energy: 0.467 local terms energy: -279.382946 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -59.534 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -75.567 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: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -747.460323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.460323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.460323 (E_RNA) where: Base-Base interactions energy: -477.970 where: short stacking energy: -234.512 Base-Backbone interact. energy: -0.429 local terms energy: -269.061848 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -67.270 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: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -753.298298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.298298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.298298 (E_RNA) where: Base-Base interactions energy: -494.408 where: short stacking energy: -213.275 Base-Backbone interact. energy: -0.737 local terms energy: -258.152978 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -57.250 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -751.443743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.443743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.443743 (E_RNA) where: Base-Base interactions energy: -491.013 where: short stacking energy: -212.732 Base-Backbone interact. energy: -1.318 local terms energy: -259.112554 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -55.632 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -704.175055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.175055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.175055 (E_RNA) where: Base-Base interactions energy: -463.880 where: short stacking energy: -184.810 Base-Backbone interact. energy: 1.203 local terms energy: -241.498064 where: bonds (distance) C4'-P energy: -55.516 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -292.203915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.203915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.203915 (E_RNA) where: Base-Base interactions energy: -122.135 where: short stacking energy: -92.842 Base-Backbone interact. energy: 5.874 local terms energy: -175.943028 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -263.279917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.279917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.279917 (E_RNA) where: Base-Base interactions energy: -106.502 where: short stacking energy: -94.082 Base-Backbone interact. energy: 1.065 local terms energy: -157.842373 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -235.548794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.548794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.548794 (E_RNA) where: Base-Base interactions energy: -87.771 where: short stacking energy: -73.349 Base-Backbone interact. energy: -1.281 local terms energy: -146.496689 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: 7.306 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: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -933.680589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.680589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.680589 (E_RNA) where: Base-Base interactions energy: -625.625 where: short stacking energy: -275.855 Base-Backbone interact. energy: -2.083 local terms energy: -305.972685 where: bonds (distance) C4'-P energy: -58.082 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -64.463 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -83.582 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: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -915.853977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.853977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.853977 (E_RNA) where: Base-Base interactions energy: -611.844 where: short stacking energy: -264.410 Base-Backbone interact. energy: -0.766 local terms energy: -303.243546 where: bonds (distance) C4'-P energy: -58.059 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -61.588 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -84.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -849.127556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.127556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.127556 (E_RNA) where: Base-Base interactions energy: -555.157 where: short stacking energy: -262.958 Base-Backbone interact. energy: -0.111 local terms energy: -293.859463 where: bonds (distance) C4'-P energy: -62.502 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -61.967 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -74.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -765.902243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.902243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.902243 (E_RNA) where: Base-Base interactions energy: -485.246 where: short stacking energy: -239.171 Base-Backbone interact. energy: 1.558 local terms energy: -282.214132 where: bonds (distance) C4'-P energy: -62.847 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -57.822 flat angles P-C4'-P energy: -42.868 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: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -729.893923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.893923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.893923 (E_RNA) where: Base-Base interactions energy: -486.358 where: short stacking energy: -213.141 Base-Backbone interact. energy: -1.056 local terms energy: -242.480336 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -729.487114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.487114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.487114 (E_RNA) where: Base-Base interactions energy: -474.066 where: short stacking energy: -206.815 Base-Backbone interact. energy: -1.369 local terms energy: -254.051538 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -40.692 tors. eta vs tors. theta energy: -63.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -705.185949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.185949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.185949 (E_RNA) where: Base-Base interactions energy: -458.601 where: short stacking energy: -204.062 Base-Backbone interact. energy: -3.014 local terms energy: -243.570863 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -56.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -325.455460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.455460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.455460 (E_RNA) where: Base-Base interactions energy: -155.653 where: short stacking energy: -99.982 Base-Backbone interact. energy: 0.366 local terms energy: -170.168385 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -266.419880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.419880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.419880 (E_RNA) where: Base-Base interactions energy: -104.997 where: short stacking energy: -86.913 Base-Backbone interact. energy: 1.404 local terms energy: -162.826649 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: 6.777 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: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -288.737183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.737183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.737183 (E_RNA) where: Base-Base interactions energy: -123.607 where: short stacking energy: -78.966 Base-Backbone interact. energy: 1.184 local terms energy: -166.313782 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: 2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -951.310017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.310017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.310017 (E_RNA) where: Base-Base interactions energy: -637.831 where: short stacking energy: -276.070 Base-Backbone interact. energy: -0.612 local terms energy: -312.866838 where: bonds (distance) C4'-P energy: -66.538 bonds (distance) P-C4' energy: -62.146 flat angles C4'-P-C4' energy: -62.795 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -80.883 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: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -934.673728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.673728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.673728 (E_RNA) where: Base-Base interactions energy: -611.199 where: short stacking energy: -277.474 Base-Backbone interact. energy: 2.688 local terms energy: -326.162500 where: bonds (distance) C4'-P energy: -63.829 bonds (distance) P-C4' energy: -64.882 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -49.113 tors. eta vs tors. theta energy: -89.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -860.239987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.239987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.239987 (E_RNA) where: Base-Base interactions energy: -557.885 where: short stacking energy: -249.372 Base-Backbone interact. energy: -1.202 local terms energy: -301.152987 where: bonds (distance) C4'-P energy: -60.246 bonds (distance) P-C4' energy: -62.246 flat angles C4'-P-C4' energy: -61.792 flat angles P-C4'-P energy: -47.732 tors. eta vs tors. theta energy: -69.137 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: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -741.511685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.511685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.511685 (E_RNA) where: Base-Base interactions energy: -474.704 where: short stacking energy: -212.980 Base-Backbone interact. energy: -0.848 local terms energy: -265.960087 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -42.940 tors. eta vs tors. theta energy: -61.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -764.705006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.705006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.705006 (E_RNA) where: Base-Base interactions energy: -505.395 where: short stacking energy: -224.842 Base-Backbone interact. energy: -0.462 local terms energy: -258.847942 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -66.220 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: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -686.753440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.753440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.753440 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -181.212 Base-Backbone interact. energy: -1.142 local terms energy: -258.743982 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -61.720 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -53.217 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: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -673.778453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.778453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.778453 (E_RNA) where: Base-Base interactions energy: -452.430 where: short stacking energy: -208.699 Base-Backbone interact. energy: -0.918 local terms energy: -220.431110 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -46.138 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: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -369.495491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.495491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.495491 (E_RNA) where: Base-Base interactions energy: -177.661 where: short stacking energy: -88.646 Base-Backbone interact. energy: -0.813 local terms energy: -191.020714 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -285.283946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.283946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.283946 (E_RNA) where: Base-Base interactions energy: -120.939 where: short stacking energy: -93.362 Base-Backbone interact. energy: -0.099 local terms energy: -164.246305 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -8.090 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: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -243.602331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.602331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.602331 (E_RNA) where: Base-Base interactions energy: -84.611 where: short stacking energy: -72.053 Base-Backbone interact. energy: -0.305 local terms energy: -158.686905 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: 1.290 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -950.406472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.406472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.406472 (E_RNA) where: Base-Base interactions energy: -659.510 where: short stacking energy: -284.595 Base-Backbone interact. energy: -0.355 local terms energy: -290.541556 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -61.670 flat angles C4'-P-C4' energy: -62.885 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -78.400 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: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -936.344988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.344988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.344988 (E_RNA) where: Base-Base interactions energy: -616.458 where: short stacking energy: -285.062 Base-Backbone interact. energy: -0.517 local terms energy: -319.370002 where: bonds (distance) C4'-P energy: -58.836 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -68.527 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -85.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -848.100649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.100649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.100649 (E_RNA) where: Base-Base interactions energy: -577.513 where: short stacking energy: -243.409 Base-Backbone interact. energy: 1.548 local terms energy: -272.135848 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -58.777 flat angles C4'-P-C4' energy: -65.533 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -67.436 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: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -796.285175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.285175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.285175 (E_RNA) where: Base-Base interactions energy: -522.074 where: short stacking energy: -248.493 Base-Backbone interact. energy: -0.152 local terms energy: -274.059018 where: bonds (distance) C4'-P energy: -52.736 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -43.380 tors. eta vs tors. theta energy: -67.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -725.939622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.939622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.939622 (E_RNA) where: Base-Base interactions energy: -470.902 where: short stacking energy: -217.006 Base-Backbone interact. energy: -1.090 local terms energy: -253.947694 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -45.063 tors. eta vs tors. theta energy: -60.431 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -691.326562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.326562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.326562 (E_RNA) where: Base-Base interactions energy: -461.567 where: short stacking energy: -209.164 Base-Backbone interact. energy: 2.929 local terms energy: -232.688342 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -58.859 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: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -672.428044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.428044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.428044 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.474 local terms energy: -236.103002 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -64.547 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -342.960037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.960037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.960037 (E_RNA) where: Base-Base interactions energy: -164.480 where: short stacking energy: -123.349 Base-Backbone interact. energy: -0.852 local terms energy: -177.627941 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -9.342 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -257.991727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.991727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.991727 (E_RNA) where: Base-Base interactions energy: -117.581 where: short stacking energy: -89.319 Base-Backbone interact. energy: -1.739 local terms energy: -138.671862 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -1.214 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: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -248.167027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.167027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.167027 (E_RNA) where: Base-Base interactions energy: -90.706 where: short stacking energy: -80.909 Base-Backbone interact. energy: -0.856 local terms energy: -156.605090 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: 6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -970.380804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.380804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.380804 (E_RNA) where: Base-Base interactions energy: -663.129 where: short stacking energy: -291.488 Base-Backbone interact. energy: -2.198 local terms energy: -305.053957 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -65.201 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -88.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -919.152470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.152470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.152470 (E_RNA) where: Base-Base interactions energy: -610.869 where: short stacking energy: -265.675 Base-Backbone interact. energy: -0.605 local terms energy: -307.678565 where: bonds (distance) C4'-P energy: -59.686 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -63.659 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -78.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -830.487559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.487559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.487559 (E_RNA) where: Base-Base interactions energy: -556.489 where: short stacking energy: -245.713 Base-Backbone interact. energy: -1.424 local terms energy: -272.574975 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -36.409 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: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -805.318465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.318465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.318465 (E_RNA) where: Base-Base interactions energy: -530.520 where: short stacking energy: -253.015 Base-Backbone interact. energy: -0.654 local terms energy: -274.144680 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -71.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -697.048580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.048580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.048580 (E_RNA) where: Base-Base interactions energy: -449.377 where: short stacking energy: -190.590 Base-Backbone interact. energy: -0.649 local terms energy: -247.022846 where: bonds (distance) C4'-P energy: -58.079 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -62.976 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -689.030242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.030242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.030242 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -209.702 Base-Backbone interact. energy: -1.038 local terms energy: -256.064382 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -61.715 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -676.648916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.648916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.648916 (E_RNA) where: Base-Base interactions energy: -429.570 where: short stacking energy: -197.648 Base-Backbone interact. energy: -0.841 local terms energy: -246.238500 where: bonds (distance) C4'-P energy: -59.426 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -56.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -283.114729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.114729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.114729 (E_RNA) where: Base-Base interactions energy: -111.505 where: short stacking energy: -99.239 Base-Backbone interact. energy: -0.402 local terms energy: -171.207820 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -273.830377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.830377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.830377 (E_RNA) where: Base-Base interactions energy: -106.513 where: short stacking energy: -72.015 Base-Backbone interact. energy: -0.626 local terms energy: -166.691407 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: 5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -253.252623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.252623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.252623 (E_RNA) where: Base-Base interactions energy: -73.598 where: short stacking energy: -67.089 Base-Backbone interact. energy: -0.810 local terms energy: -178.844331 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -5.839 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: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -942.218998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.218998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.218998 (E_RNA) where: Base-Base interactions energy: -650.808 where: short stacking energy: -277.921 Base-Backbone interact. energy: -1.618 local terms energy: -289.793716 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -63.564 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -76.401 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: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -943.368020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.368020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.368020 (E_RNA) where: Base-Base interactions energy: -633.283 where: short stacking energy: -295.650 Base-Backbone interact. energy: -0.195 local terms energy: -309.889839 where: bonds (distance) C4'-P energy: -62.243 bonds (distance) P-C4' energy: -60.517 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -84.169 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: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -852.666518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.666518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.666518 (E_RNA) where: Base-Base interactions energy: -550.269 where: short stacking energy: -243.981 Base-Backbone interact. energy: -1.106 local terms energy: -301.290939 where: bonds (distance) C4'-P energy: -61.839 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -64.796 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -69.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -811.454664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.454664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.454664 (E_RNA) where: Base-Base interactions energy: -548.812 where: short stacking energy: -237.941 Base-Backbone interact. energy: -0.731 local terms energy: -261.911460 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -56.421 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: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -753.859522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.859522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.859522 (E_RNA) where: Base-Base interactions energy: -511.509 where: short stacking energy: -208.567 Base-Backbone interact. energy: 1.055 local terms energy: -243.405886 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -692.197071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.197071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.197071 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -186.578 Base-Backbone interact. energy: -0.590 local terms energy: -261.779902 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -53.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -635.434885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.434885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.434885 (E_RNA) where: Base-Base interactions energy: -375.289 where: short stacking energy: -169.829 Base-Backbone interact. energy: -3.490 local terms energy: -256.655826 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -63.115 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -276.081785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.081785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.081785 (E_RNA) where: Base-Base interactions energy: -113.536 where: short stacking energy: -87.847 Base-Backbone interact. energy: 1.593 local terms energy: -164.138386 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -4.430 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: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -297.614495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.614495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.614495 (E_RNA) where: Base-Base interactions energy: -109.070 where: short stacking energy: -97.782 Base-Backbone interact. energy: -1.693 local terms energy: -186.851690 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -26.533 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -243.607065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.607065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.607065 (E_RNA) where: Base-Base interactions energy: -79.111 where: short stacking energy: -46.331 Base-Backbone interact. energy: 0.909 local terms energy: -165.404827 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: 20.819 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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -939.144120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.144120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.144120 (E_RNA) where: Base-Base interactions energy: -636.027 where: short stacking energy: -276.928 Base-Backbone interact. energy: -1.198 local terms energy: -301.919353 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -82.202 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: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -939.012046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.012046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.012046 (E_RNA) where: Base-Base interactions energy: -621.654 where: short stacking energy: -290.522 Base-Backbone interact. energy: 0.187 local terms energy: -317.545070 where: bonds (distance) C4'-P energy: -57.985 bonds (distance) P-C4' energy: -65.856 flat angles C4'-P-C4' energy: -60.267 flat angles P-C4'-P energy: -51.210 tors. eta vs tors. theta energy: -82.226 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: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -835.025048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.025048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.025048 (E_RNA) where: Base-Base interactions energy: -560.521 where: short stacking energy: -266.926 Base-Backbone interact. energy: 0.587 local terms energy: -275.090888 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -71.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -824.995895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.995895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.995895 (E_RNA) where: Base-Base interactions energy: -554.337 where: short stacking energy: -249.098 Base-Backbone interact. energy: 4.473 local terms energy: -275.132358 where: bonds (distance) C4'-P energy: -59.744 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -67.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -730.856984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.856984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.856984 (E_RNA) where: Base-Base interactions energy: -480.643 where: short stacking energy: -215.704 Base-Backbone interact. energy: 1.568 local terms energy: -251.782162 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -66.986 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -721.766885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.766885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.766885 (E_RNA) where: Base-Base interactions energy: -491.436 where: short stacking energy: -213.984 Base-Backbone interact. energy: 0.463 local terms energy: -230.793545 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -649.630366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.630366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.630366 (E_RNA) where: Base-Base interactions energy: -412.607 where: short stacking energy: -208.997 Base-Backbone interact. energy: -0.882 local terms energy: -236.141453 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -56.164 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -58.123 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: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -274.357011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.357011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.357011 (E_RNA) where: Base-Base interactions energy: -101.429 where: short stacking energy: -72.401 Base-Backbone interact. energy: -0.482 local terms energy: -172.446046 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: 6.009 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: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -274.844511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.844511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.844511 (E_RNA) where: Base-Base interactions energy: -122.132 where: short stacking energy: -70.712 Base-Backbone interact. energy: -0.947 local terms energy: -151.765682 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -59.614 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: 17.548 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: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -267.686996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.686996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.686996 (E_RNA) where: Base-Base interactions energy: -95.122 where: short stacking energy: -73.206 Base-Backbone interact. energy: 4.744 local terms energy: -177.309437 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -60.783 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: 0.376 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: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -939.351378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.351378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.351378 (E_RNA) where: Base-Base interactions energy: -632.322 where: short stacking energy: -270.151 Base-Backbone interact. energy: 3.391 local terms energy: -310.420634 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -55.890 flat angles C4'-P-C4' energy: -67.845 flat angles P-C4'-P energy: -44.718 tors. eta vs tors. theta energy: -81.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -898.995610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.995610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.995610 (E_RNA) where: Base-Base interactions energy: -601.514 where: short stacking energy: -264.395 Base-Backbone interact. energy: -0.154 local terms energy: -297.327736 where: bonds (distance) C4'-P energy: -60.751 bonds (distance) P-C4' energy: -64.236 flat angles C4'-P-C4' energy: -63.231 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -75.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -852.860233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.860233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.860233 (E_RNA) where: Base-Base interactions energy: -574.886 where: short stacking energy: -267.922 Base-Backbone interact. energy: -0.373 local terms energy: -277.600951 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -77.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -796.243436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.243436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.243436 (E_RNA) where: Base-Base interactions energy: -530.467 where: short stacking energy: -223.826 Base-Backbone interact. energy: 1.089 local terms energy: -266.865202 where: bonds (distance) C4'-P energy: -49.787 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -66.676 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -53.350 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: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -730.330971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.330971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.330971 (E_RNA) where: Base-Base interactions energy: -488.221 where: short stacking energy: -229.619 Base-Backbone interact. energy: -0.617 local terms energy: -241.492678 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -56.154 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: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -672.390755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.390755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.390755 (E_RNA) where: Base-Base interactions energy: -431.421 where: short stacking energy: -184.610 Base-Backbone interact. energy: 3.168 local terms energy: -244.137882 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -45.002 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: 415 Temperature: 1.200000 Total energy: -650.469443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.469443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.469443 (E_RNA) where: Base-Base interactions energy: -416.879 where: short stacking energy: -197.656 Base-Backbone interact. energy: -1.006 local terms energy: -232.584164 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -313.289988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.289988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.289988 (E_RNA) where: Base-Base interactions energy: -162.542 where: short stacking energy: -115.730 Base-Backbone interact. energy: -1.629 local terms energy: -149.118153 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -307.102873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.102873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.102873 (E_RNA) where: Base-Base interactions energy: -127.228 where: short stacking energy: -91.044 Base-Backbone interact. energy: -0.409 local terms energy: -179.465553 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -6.547 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: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -242.026303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.026303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.026303 (E_RNA) where: Base-Base interactions energy: -98.318 where: short stacking energy: -72.462 Base-Backbone interact. energy: -0.896 local terms energy: -142.812274 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: 11.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -935.198737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.198737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.198737 (E_RNA) where: Base-Base interactions energy: -631.929 where: short stacking energy: -274.298 Base-Backbone interact. energy: -2.463 local terms energy: -300.807102 where: bonds (distance) C4'-P energy: -59.733 bonds (distance) P-C4' energy: -62.724 flat angles C4'-P-C4' energy: -62.949 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -79.883 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: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -889.824590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.824590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.824590 (E_RNA) where: Base-Base interactions energy: -600.201 where: short stacking energy: -283.489 Base-Backbone interact. energy: -0.672 local terms energy: -288.951210 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -82.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -842.440442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.440442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.440442 (E_RNA) where: Base-Base interactions energy: -538.401 where: short stacking energy: -255.781 Base-Backbone interact. energy: -1.385 local terms energy: -302.654354 where: bonds (distance) C4'-P energy: -65.979 bonds (distance) P-C4' energy: -61.523 flat angles C4'-P-C4' energy: -65.824 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -68.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -815.511194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.511194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.511194 (E_RNA) where: Base-Base interactions energy: -551.851 where: short stacking energy: -238.973 Base-Backbone interact. energy: -0.408 local terms energy: -263.252411 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -56.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -712.342062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.342062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.342062 (E_RNA) where: Base-Base interactions energy: -472.125 where: short stacking energy: -206.978 Base-Backbone interact. energy: -0.493 local terms energy: -239.723950 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -61.505 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -50.000 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: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -675.845855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.845855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.845855 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -216.587 Base-Backbone interact. energy: -0.024 local terms energy: -253.853195 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -60.823 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -57.972 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: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -625.449561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.449561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.449561 (E_RNA) where: Base-Base interactions energy: -402.568 where: short stacking energy: -168.414 Base-Backbone interact. energy: 1.201 local terms energy: -224.082735 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -282.360646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.360646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.360646 (E_RNA) where: Base-Base interactions energy: -117.752 where: short stacking energy: -106.703 Base-Backbone interact. energy: -1.324 local terms energy: -163.284961 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -19.202 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: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -245.887934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.887934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.887934 (E_RNA) where: Base-Base interactions energy: -90.091 where: short stacking energy: -75.627 Base-Backbone interact. energy: -0.275 local terms energy: -155.522342 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: 9.518 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: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -235.974026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.974026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.974026 (E_RNA) where: Base-Base interactions energy: -90.705 where: short stacking energy: -69.076 Base-Backbone interact. energy: -0.151 local terms energy: -145.117444 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -24.979 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: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -965.750188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.750188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.750188 (E_RNA) where: Base-Base interactions energy: -657.067 where: short stacking energy: -282.408 Base-Backbone interact. energy: -1.606 local terms energy: -307.076685 where: bonds (distance) C4'-P energy: -56.643 bonds (distance) P-C4' energy: -54.719 flat angles C4'-P-C4' energy: -68.143 flat angles P-C4'-P energy: -41.884 tors. eta vs tors. theta energy: -85.688 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: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -909.439368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.439368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.439368 (E_RNA) where: Base-Base interactions energy: -606.194 where: short stacking energy: -269.153 Base-Backbone interact. energy: -1.650 local terms energy: -301.595369 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -66.759 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -86.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -827.370154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.370154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.370154 (E_RNA) where: Base-Base interactions energy: -537.380 where: short stacking energy: -258.563 Base-Backbone interact. energy: 0.146 local terms energy: -290.136719 where: bonds (distance) C4'-P energy: -59.020 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -62.172 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -73.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -817.060748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.060748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.060748 (E_RNA) where: Base-Base interactions energy: -547.659 where: short stacking energy: -266.475 Base-Backbone interact. energy: -1.316 local terms energy: -268.086156 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -75.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -739.524579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.524579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.524579 (E_RNA) where: Base-Base interactions energy: -490.239 where: short stacking energy: -218.148 Base-Backbone interact. energy: -0.209 local terms energy: -249.075848 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -649.593008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.593008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.593008 (E_RNA) where: Base-Base interactions energy: -427.576 where: short stacking energy: -193.646 Base-Backbone interact. energy: -1.583 local terms energy: -220.433720 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -605.651303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.651303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.651303 (E_RNA) where: Base-Base interactions energy: -383.375 where: short stacking energy: -169.791 Base-Backbone interact. energy: -1.036 local terms energy: -221.240236 where: bonds (distance) C4'-P energy: -52.615 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -307.246968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.246968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.246968 (E_RNA) where: Base-Base interactions energy: -119.671 where: short stacking energy: -101.786 Base-Backbone interact. energy: -0.435 local terms energy: -187.140730 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -16.307 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: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -259.145077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.145077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.145077 (E_RNA) where: Base-Base interactions energy: -96.744 where: short stacking energy: -74.099 Base-Backbone interact. energy: -0.382 local terms energy: -162.018501 where: bonds (distance) C4'-P energy: -57.216 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: 6.985 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: 417 Temperature: 1.350000 Total energy: -245.553467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.553467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.553467 (E_RNA) where: Base-Base interactions energy: -79.222 where: short stacking energy: -63.810 Base-Backbone interact. energy: 0.511 local terms energy: -166.843013 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: 18.143 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: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -961.434912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.434912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.434912 (E_RNA) where: Base-Base interactions energy: -669.198 where: short stacking energy: -292.136 Base-Backbone interact. energy: -0.926 local terms energy: -291.311028 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -62.336 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -82.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -879.521916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.521916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.521916 (E_RNA) where: Base-Base interactions energy: -574.770 where: short stacking energy: -266.691 Base-Backbone interact. energy: -1.491 local terms energy: -303.260783 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -59.227 flat angles C4'-P-C4' energy: -65.081 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -82.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -831.651438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.651438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.651438 (E_RNA) where: Base-Base interactions energy: -559.474 where: short stacking energy: -258.571 Base-Backbone interact. energy: -0.527 local terms energy: -271.651178 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -73.794 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: 418 Temperature: 1.050000 Total energy: -813.506385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.506385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.506385 (E_RNA) where: Base-Base interactions energy: -552.275 where: short stacking energy: -262.772 Base-Backbone interact. energy: -0.197 local terms energy: -261.034395 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -69.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -735.734491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.734491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.734491 (E_RNA) where: Base-Base interactions energy: -473.134 where: short stacking energy: -201.949 Base-Backbone interact. energy: -0.792 local terms energy: -261.808552 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -59.254 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -57.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -634.306720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.306720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.306720 (E_RNA) where: Base-Base interactions energy: -403.102 where: short stacking energy: -183.345 Base-Backbone interact. energy: -0.400 local terms energy: -230.804428 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -43.404 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: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -611.723878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.723878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.723878 (E_RNA) where: Base-Base interactions energy: -377.347 where: short stacking energy: -178.742 Base-Backbone interact. energy: -0.093 local terms energy: -234.283797 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -319.404580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.404580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.404580 (E_RNA) where: Base-Base interactions energy: -128.940 where: short stacking energy: -96.882 Base-Backbone interact. energy: 2.600 local terms energy: -193.064741 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -3.251 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: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -265.809230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.809230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.809230 (E_RNA) where: Base-Base interactions energy: -97.805 where: short stacking energy: -87.215 Base-Backbone interact. energy: -2.654 local terms energy: -165.350477 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -4.503 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: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -240.235232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.235232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.235232 (E_RNA) where: Base-Base interactions energy: -62.752 where: short stacking energy: -57.988 Base-Backbone interact. energy: 1.264 local terms energy: -178.746862 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -0.689 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: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -955.752303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.752303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.752303 (E_RNA) where: Base-Base interactions energy: -646.529 where: short stacking energy: -267.730 Base-Backbone interact. energy: -2.587 local terms energy: -306.636192 where: bonds (distance) C4'-P energy: -58.092 bonds (distance) P-C4' energy: -58.067 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -48.029 tors. eta vs tors. theta energy: -78.342 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: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -867.447631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.447631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.447631 (E_RNA) where: Base-Base interactions energy: -576.821 where: short stacking energy: -262.484 Base-Backbone interact. energy: -2.003 local terms energy: -288.623334 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -64.738 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -76.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -868.861464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.861464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.861464 (E_RNA) where: Base-Base interactions energy: -582.325 where: short stacking energy: -269.417 Base-Backbone interact. energy: -0.630 local terms energy: -285.906986 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -82.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -800.778407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.778407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.778407 (E_RNA) where: Base-Base interactions energy: -507.708 where: short stacking energy: -237.431 Base-Backbone interact. energy: -1.601 local terms energy: -291.470024 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -72.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -750.282670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.282670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.282670 (E_RNA) where: Base-Base interactions energy: -496.223 where: short stacking energy: -224.883 Base-Backbone interact. energy: -0.797 local terms energy: -253.262566 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -29.195 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: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -641.061691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.061691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.061691 (E_RNA) where: Base-Base interactions energy: -412.048 where: short stacking energy: -182.296 Base-Backbone interact. energy: -0.652 local terms energy: -228.361007 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -636.883380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.883380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.883380 (E_RNA) where: Base-Base interactions energy: -395.475 where: short stacking energy: -187.924 Base-Backbone interact. energy: -0.948 local terms energy: -240.460392 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -48.516 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: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -311.857606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.857606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.857606 (E_RNA) where: Base-Base interactions energy: -132.318 where: short stacking energy: -68.131 Base-Backbone interact. energy: 1.481 local terms energy: -181.020716 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -57.184 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: 2.326 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: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -258.801989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.801989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.801989 (E_RNA) where: Base-Base interactions energy: -84.836 where: short stacking energy: -82.429 Base-Backbone interact. energy: -1.909 local terms energy: -172.057137 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -61.507 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: 8.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -250.549176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.549176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.549176 (E_RNA) where: Base-Base interactions energy: -96.095 where: short stacking energy: -70.790 Base-Backbone interact. energy: 2.211 local terms energy: -156.665459 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: 2.326 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: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -969.088842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.088842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.088842 (E_RNA) where: Base-Base interactions energy: -654.467 where: short stacking energy: -277.236 Base-Backbone interact. energy: -0.555 local terms energy: -314.066627 where: bonds (distance) C4'-P energy: -62.322 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -61.819 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -87.216 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: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -883.279417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.279417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.279417 (E_RNA) where: Base-Base interactions energy: -575.675 where: short stacking energy: -266.069 Base-Backbone interact. energy: -1.542 local terms energy: -306.062497 where: bonds (distance) C4'-P energy: -59.079 bonds (distance) P-C4' energy: -60.103 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -42.120 tors. eta vs tors. theta energy: -79.201 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: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -866.444595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.444595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.444595 (E_RNA) where: Base-Base interactions energy: -577.797 where: short stacking energy: -261.117 Base-Backbone interact. energy: 2.372 local terms energy: -291.020328 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -59.155 flat angles C4'-P-C4' energy: -65.004 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -71.777 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: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -860.586725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.586725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.586725 (E_RNA) where: Base-Base interactions energy: -556.384 where: short stacking energy: -268.411 Base-Backbone interact. energy: -1.872 local terms energy: -302.331410 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -55.471 flat angles C4'-P-C4' energy: -64.893 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -83.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -730.257634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.257634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.257634 (E_RNA) where: Base-Base interactions energy: -465.043 where: short stacking energy: -214.578 Base-Backbone interact. energy: -0.629 local terms energy: -264.585365 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -62.902 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -640.894578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.894578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.894578 (E_RNA) where: Base-Base interactions energy: -400.424 where: short stacking energy: -178.242 Base-Backbone interact. energy: -0.593 local terms energy: -239.877974 where: bonds (distance) C4'-P energy: -55.341 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -612.732444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.732444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.732444 (E_RNA) where: Base-Base interactions energy: -388.621 where: short stacking energy: -175.812 Base-Backbone interact. energy: -1.952 local terms energy: -222.159722 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -49.246 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: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -285.077202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.077202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.077202 (E_RNA) where: Base-Base interactions energy: -119.496 where: short stacking energy: -80.227 Base-Backbone interact. energy: -1.237 local terms energy: -164.343692 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: 3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -271.567500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.567500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.567500 (E_RNA) where: Base-Base interactions energy: -86.515 where: short stacking energy: -72.949 Base-Backbone interact. energy: -0.913 local terms energy: -184.139920 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: 4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -236.412238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.412238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.412238 (E_RNA) where: Base-Base interactions energy: -88.352 where: short stacking energy: -85.007 Base-Backbone interact. energy: -0.988 local terms energy: -147.071678 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: 0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -969.881647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.881647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.881647 (E_RNA) where: Base-Base interactions energy: -649.829 where: short stacking energy: -283.949 Base-Backbone interact. energy: -2.692 local terms energy: -317.360733 where: bonds (distance) C4'-P energy: -64.956 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -65.547 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -87.702 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: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -900.730161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.730161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.730161 (E_RNA) where: Base-Base interactions energy: -583.455 where: short stacking energy: -274.075 Base-Backbone interact. energy: -0.883 local terms energy: -316.392392 where: bonds (distance) C4'-P energy: -57.999 bonds (distance) P-C4' energy: -65.601 flat angles C4'-P-C4' energy: -66.473 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -82.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -839.366246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.366246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.366246 (E_RNA) where: Base-Base interactions energy: -557.000 where: short stacking energy: -250.845 Base-Backbone interact. energy: -0.556 local terms energy: -281.810445 where: bonds (distance) C4'-P energy: -58.277 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -68.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -820.482461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.482461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.482461 (E_RNA) where: Base-Base interactions energy: -532.757 where: short stacking energy: -243.093 Base-Backbone interact. energy: -1.531 local terms energy: -286.193951 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -60.081 flat angles C4'-P-C4' energy: -64.837 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -74.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -710.353955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.353955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.353955 (E_RNA) where: Base-Base interactions energy: -447.923 where: short stacking energy: -197.003 Base-Backbone interact. energy: -0.966 local terms energy: -261.465521 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -61.832 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -602.522844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.522844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.522844 (E_RNA) where: Base-Base interactions energy: -383.296 where: short stacking energy: -181.442 Base-Backbone interact. energy: -0.415 local terms energy: -218.811691 where: bonds (distance) C4'-P energy: -55.422 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -649.047663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.047663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.047663 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -183.483 Base-Backbone interact. energy: -1.848 local terms energy: -217.296075 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -42.797 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: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -299.736500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.736500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.736500 (E_RNA) where: Base-Base interactions energy: -122.188 where: short stacking energy: -63.117 Base-Backbone interact. energy: -1.613 local terms energy: -175.935638 where: bonds (distance) C4'-P energy: -58.056 bonds (distance) P-C4' energy: -55.180 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: 8.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -298.394434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.394434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.394434 (E_RNA) where: Base-Base interactions energy: -123.906 where: short stacking energy: -71.123 Base-Backbone interact. energy: -1.341 local terms energy: -173.147230 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: 4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -252.859278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.859278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.859278 (E_RNA) where: Base-Base interactions energy: -99.018 where: short stacking energy: -55.731 Base-Backbone interact. energy: 2.403 local terms energy: -156.244535 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: 12.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -957.624968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.624968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.624968 (E_RNA) where: Base-Base interactions energy: -659.132 where: short stacking energy: -276.499 Base-Backbone interact. energy: -2.700 local terms energy: -295.793664 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -64.670 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -77.386 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: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -898.715903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.715903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.715903 (E_RNA) where: Base-Base interactions energy: -593.722 where: short stacking energy: -268.738 Base-Backbone interact. energy: -1.311 local terms energy: -303.682592 where: bonds (distance) C4'-P energy: -57.605 bonds (distance) P-C4' energy: -60.757 flat angles C4'-P-C4' energy: -66.453 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -76.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -846.321311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.321311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.321311 (E_RNA) where: Base-Base interactions energy: -565.908 where: short stacking energy: -256.661 Base-Backbone interact. energy: 0.148 local terms energy: -280.561881 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -75.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -820.358299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.358299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.358299 (E_RNA) where: Base-Base interactions energy: -536.333 where: short stacking energy: -247.291 Base-Backbone interact. energy: -0.302 local terms energy: -283.724101 where: bonds (distance) C4'-P energy: -58.642 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -72.840 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: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -748.699426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.699426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.699426 (E_RNA) where: Base-Base interactions energy: -493.566 where: short stacking energy: -206.706 Base-Backbone interact. energy: 0.828 local terms energy: -255.961234 where: bonds (distance) C4'-P energy: -56.295 bonds (distance) P-C4' energy: -56.914 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -51.986 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: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -603.200308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.200308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.200308 (E_RNA) where: Base-Base interactions energy: -377.932 where: short stacking energy: -186.421 Base-Backbone interact. energy: 1.149 local terms energy: -226.416913 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -605.480934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.480934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.480934 (E_RNA) where: Base-Base interactions energy: -390.006 where: short stacking energy: -173.260 Base-Backbone interact. energy: 0.571 local terms energy: -216.046070 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -36.810 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: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -287.079373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.079373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.079373 (E_RNA) where: Base-Base interactions energy: -136.204 where: short stacking energy: -81.254 Base-Backbone interact. energy: -2.617 local terms energy: -148.258467 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: 9.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -365.687139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.687139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.687139 (E_RNA) where: Base-Base interactions energy: -185.123 where: short stacking energy: -101.074 Base-Backbone interact. energy: 2.280 local terms energy: -182.844142 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -14.857 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: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -243.383022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.383022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.383022 (E_RNA) where: Base-Base interactions energy: -64.877 where: short stacking energy: -64.877 Base-Backbone interact. energy: 0.604 local terms energy: -179.110240 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -60.838 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -30.888 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: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -979.894860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.894860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.894860 (E_RNA) where: Base-Base interactions energy: -668.566 where: short stacking energy: -299.102 Base-Backbone interact. energy: -1.018 local terms energy: -310.310931 where: bonds (distance) C4'-P energy: -59.863 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -46.639 tors. eta vs tors. theta energy: -91.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -916.470651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.470651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.470651 (E_RNA) where: Base-Base interactions energy: -614.585 where: short stacking energy: -289.553 Base-Backbone interact. energy: 1.888 local terms energy: -303.773578 where: bonds (distance) C4'-P energy: -54.483 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -65.276 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -83.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -863.991741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.991741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.991741 (E_RNA) where: Base-Base interactions energy: -561.828 where: short stacking energy: -263.307 Base-Backbone interact. energy: -2.957 local terms energy: -299.206837 where: bonds (distance) C4'-P energy: -65.746 bonds (distance) P-C4' energy: -60.813 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -77.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -795.924290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.924290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.924290 (E_RNA) where: Base-Base interactions energy: -527.441 where: short stacking energy: -247.418 Base-Backbone interact. energy: -0.316 local terms energy: -268.167641 where: bonds (distance) C4'-P energy: -58.241 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -74.172 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: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -716.773245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.773245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.773245 (E_RNA) where: Base-Base interactions energy: -469.693 where: short stacking energy: -205.640 Base-Backbone interact. energy: 0.119 local terms energy: -247.199993 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -665.911980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.911980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.911980 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -189.449 Base-Backbone interact. energy: -0.673 local terms energy: -239.801148 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -548.285265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.285265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.285265 (E_RNA) where: Base-Base interactions energy: -341.510 where: short stacking energy: -170.892 Base-Backbone interact. energy: 0.891 local terms energy: -207.666409 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -39.469 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -473.934611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.934611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.934611 (E_RNA) where: Base-Base interactions energy: -266.925 where: short stacking energy: -135.880 Base-Backbone interact. energy: -0.935 local terms energy: -206.074754 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -265.246615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.246615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.246615 (E_RNA) where: Base-Base interactions energy: -98.544 where: short stacking energy: -69.371 Base-Backbone interact. energy: -0.306 local terms energy: -166.396122 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -25.173 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: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -246.174380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.174380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.174380 (E_RNA) where: Base-Base interactions energy: -79.532 where: short stacking energy: -73.544 Base-Backbone interact. energy: 1.019 local terms energy: -167.661266 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: 9.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -961.696320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.696320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.696320 (E_RNA) where: Base-Base interactions energy: -648.492 where: short stacking energy: -282.204 Base-Backbone interact. energy: -2.021 local terms energy: -311.183752 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -63.360 flat angles C4'-P-C4' energy: -69.872 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -86.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -901.797232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.797232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.797232 (E_RNA) where: Base-Base interactions energy: -613.494 where: short stacking energy: -270.289 Base-Backbone interact. energy: 0.922 local terms energy: -289.225568 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -59.560 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -84.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -855.268441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.268441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.268441 (E_RNA) where: Base-Base interactions energy: -561.524 where: short stacking energy: -267.779 Base-Backbone interact. energy: -1.093 local terms energy: -292.651640 where: bonds (distance) C4'-P energy: -56.568 bonds (distance) P-C4' energy: -57.915 flat angles C4'-P-C4' energy: -62.803 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -73.503 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: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -790.177547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.177547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.177547 (E_RNA) where: Base-Base interactions energy: -500.794 where: short stacking energy: -231.552 Base-Backbone interact. energy: -1.245 local terms energy: -288.138141 where: bonds (distance) C4'-P energy: -54.840 bonds (distance) P-C4' energy: -63.919 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -46.035 tors. eta vs tors. theta energy: -65.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -712.940747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.940747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.940747 (E_RNA) where: Base-Base interactions energy: -471.895 where: short stacking energy: -196.696 Base-Backbone interact. energy: -1.052 local terms energy: -239.993734 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -61.717 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -52.294 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: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -670.935049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.935049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.935049 (E_RNA) where: Base-Base interactions energy: -419.453 where: short stacking energy: -201.564 Base-Backbone interact. energy: -0.672 local terms energy: -250.809823 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -60.758 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -553.378882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.378882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.378882 (E_RNA) where: Base-Base interactions energy: -335.830 where: short stacking energy: -173.427 Base-Backbone interact. energy: -3.281 local terms energy: -214.267707 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -63.135 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -488.059657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.059657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.059657 (E_RNA) where: Base-Base interactions energy: -282.530 where: short stacking energy: -144.333 Base-Backbone interact. energy: -1.242 local terms energy: -204.287488 where: bonds (distance) C4'-P energy: -58.459 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -37.575 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: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -272.941096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.941096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.941096 (E_RNA) where: Base-Base interactions energy: -111.983 where: short stacking energy: -89.756 Base-Backbone interact. energy: 0.222 local terms energy: -161.180467 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -3.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -248.571176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.571176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.571176 (E_RNA) where: Base-Base interactions energy: -88.610 where: short stacking energy: -68.810 Base-Backbone interact. energy: 1.330 local terms energy: -161.291158 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -1.243 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: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -954.236828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.236828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.236828 (E_RNA) where: Base-Base interactions energy: -644.662 where: short stacking energy: -271.485 Base-Backbone interact. energy: -3.026 local terms energy: -306.548443 where: bonds (distance) C4'-P energy: -59.119 bonds (distance) P-C4' energy: -58.692 flat angles C4'-P-C4' energy: -64.390 flat angles P-C4'-P energy: -42.864 tors. eta vs tors. theta energy: -81.483 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: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -863.909779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.909779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.909779 (E_RNA) where: Base-Base interactions energy: -574.039 where: short stacking energy: -263.932 Base-Backbone interact. energy: 0.911 local terms energy: -290.782570 where: bonds (distance) C4'-P energy: -58.772 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -62.235 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -74.273 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: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -876.214098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.214098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.214098 (E_RNA) where: Base-Base interactions energy: -573.184 where: short stacking energy: -273.138 Base-Backbone interact. energy: -1.103 local terms energy: -301.926957 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -67.263 flat angles C4'-P-C4' energy: -60.910 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -87.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -810.099382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.099382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.099382 (E_RNA) where: Base-Base interactions energy: -519.155 where: short stacking energy: -240.972 Base-Backbone interact. energy: -0.425 local terms energy: -290.519325 where: bonds (distance) C4'-P energy: -64.845 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -77.932 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: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -711.447015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.447015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.447015 (E_RNA) where: Base-Base interactions energy: -444.895 where: short stacking energy: -201.148 Base-Backbone interact. energy: -0.144 local terms energy: -266.407643 where: bonds (distance) C4'-P energy: -57.188 bonds (distance) P-C4' energy: -56.922 flat angles C4'-P-C4' energy: -61.703 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -695.930551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.930551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.930551 (E_RNA) where: Base-Base interactions energy: -456.033 where: short stacking energy: -201.448 Base-Backbone interact. energy: -0.835 local terms energy: -239.062353 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -60.346 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -48.395 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: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -562.595966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.595966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.595966 (E_RNA) where: Base-Base interactions energy: -336.715 where: short stacking energy: -179.869 Base-Backbone interact. energy: -0.059 local terms energy: -225.822294 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -64.402 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -452.600144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.600144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.600144 (E_RNA) where: Base-Base interactions energy: -271.915 where: short stacking energy: -136.247 Base-Backbone interact. energy: -1.669 local terms energy: -179.015750 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -278.823885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.823885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.823885 (E_RNA) where: Base-Base interactions energy: -115.816 where: short stacking energy: -74.128 Base-Backbone interact. energy: -0.310 local terms energy: -162.697853 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -4.759 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: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -246.985729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.985729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.985729 (E_RNA) where: Base-Base interactions energy: -90.215 where: short stacking energy: -75.254 Base-Backbone interact. energy: -0.129 local terms energy: -156.642236 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: 5.735 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: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -974.159518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.159518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.159518 (E_RNA) where: Base-Base interactions energy: -667.958 where: short stacking energy: -283.598 Base-Backbone interact. energy: 5.488 local terms energy: -311.689365 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -60.843 flat angles C4'-P-C4' energy: -70.382 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -85.459 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: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -874.355284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.355284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.355284 (E_RNA) where: Base-Base interactions energy: -579.557 where: short stacking energy: -261.834 Base-Backbone interact. energy: -1.100 local terms energy: -293.698683 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -66.730 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -73.005 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: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -867.552855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.552855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.552855 (E_RNA) where: Base-Base interactions energy: -580.150 where: short stacking energy: -269.037 Base-Backbone interact. energy: -1.169 local terms energy: -286.234002 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -78.429 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: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -787.605072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.605072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.605072 (E_RNA) where: Base-Base interactions energy: -515.616 where: short stacking energy: -229.491 Base-Backbone interact. energy: -1.266 local terms energy: -270.722661 where: bonds (distance) C4'-P energy: -55.211 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -65.839 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: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -715.880035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.880035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.880035 (E_RNA) where: Base-Base interactions energy: -447.150 where: short stacking energy: -186.553 Base-Backbone interact. energy: -1.511 local terms energy: -267.219185 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -50.741 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: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -698.867343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.867343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.867343 (E_RNA) where: Base-Base interactions energy: -437.866 where: short stacking energy: -191.989 Base-Backbone interact. energy: -1.100 local terms energy: -259.901177 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -60.113 flat angles P-C4'-P energy: -45.832 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -606.889788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.889788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.889788 (E_RNA) where: Base-Base interactions energy: -371.396 where: short stacking energy: -178.725 Base-Backbone interact. energy: 0.448 local terms energy: -235.941483 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -64.961 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -36.232 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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -439.318577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.318577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.318577 (E_RNA) where: Base-Base interactions energy: -262.212 where: short stacking energy: -136.537 Base-Backbone interact. energy: 1.450 local terms energy: -178.556901 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -21.705 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: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -252.767277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.767277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.767277 (E_RNA) where: Base-Base interactions energy: -99.147 where: short stacking energy: -77.500 Base-Backbone interact. energy: -0.277 local terms energy: -153.342812 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: 9.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -278.262101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.262101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.262101 (E_RNA) where: Base-Base interactions energy: -120.854 where: short stacking energy: -68.225 Base-Backbone interact. energy: -1.238 local terms energy: -156.170237 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: 7.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -976.857134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.857134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.857134 (E_RNA) where: Base-Base interactions energy: -661.186 where: short stacking energy: -286.817 Base-Backbone interact. energy: 2.738 local terms energy: -318.408429 where: bonds (distance) C4'-P energy: -57.399 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -65.809 flat angles P-C4'-P energy: -47.964 tors. eta vs tors. theta energy: -88.385 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: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -852.701929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.701929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.701929 (E_RNA) where: Base-Base interactions energy: -559.447 where: short stacking energy: -264.724 Base-Backbone interact. energy: -0.390 local terms energy: -292.865270 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -64.079 flat angles C4'-P-C4' energy: -60.296 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -69.711 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: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -858.419423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.419423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.419423 (E_RNA) where: Base-Base interactions energy: -586.250 where: short stacking energy: -268.135 Base-Backbone interact. energy: 0.222 local terms energy: -272.391378 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -58.651 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -74.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -801.919729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.919729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.919729 (E_RNA) where: Base-Base interactions energy: -518.491 where: short stacking energy: -238.926 Base-Backbone interact. energy: -0.532 local terms energy: -282.895895 where: bonds (distance) C4'-P energy: -53.513 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -65.156 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -76.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -726.047910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.047910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.047910 (E_RNA) where: Base-Base interactions energy: -471.469 where: short stacking energy: -194.714 Base-Backbone interact. energy: -1.611 local terms energy: -252.968437 where: bonds (distance) C4'-P energy: -55.771 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -51.298 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: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -682.727305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.727305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.727305 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -207.591 Base-Backbone interact. energy: -0.337 local terms energy: -249.251508 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -588.713224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.713224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713224 (E_RNA) where: Base-Base interactions energy: -356.052 where: short stacking energy: -196.573 Base-Backbone interact. energy: -0.433 local terms energy: -232.227768 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -62.938 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -52.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -522.884687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.884687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.884687 (E_RNA) where: Base-Base interactions energy: -304.824 where: short stacking energy: -152.703 Base-Backbone interact. energy: -1.246 local terms energy: -216.814913 where: bonds (distance) C4'-P energy: -51.530 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -275.319908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.319908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.319908 (E_RNA) where: Base-Base interactions energy: -87.632 where: short stacking energy: -79.504 Base-Backbone interact. energy: -0.719 local terms energy: -186.968842 where: bonds (distance) C4'-P energy: -59.557 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -36.509 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: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -239.175191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.175191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.175191 (E_RNA) where: Base-Base interactions energy: -97.445 where: short stacking energy: -64.082 Base-Backbone interact. energy: 1.197 local terms energy: -142.926823 where: bonds (distance) C4'-P energy: -56.564 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: 17.371 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: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -974.237810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.237810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.237810 (E_RNA) where: Base-Base interactions energy: -652.472 where: short stacking energy: -283.977 Base-Backbone interact. energy: -1.238 local terms energy: -320.528490 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -63.683 flat angles C4'-P-C4' energy: -64.471 flat angles P-C4'-P energy: -46.774 tors. eta vs tors. theta energy: -86.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -855.300452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.300452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.300452 (E_RNA) where: Base-Base interactions energy: -549.505 where: short stacking energy: -266.715 Base-Backbone interact. energy: -0.989 local terms energy: -304.806105 where: bonds (distance) C4'-P energy: -59.445 bonds (distance) P-C4' energy: -62.956 flat angles C4'-P-C4' energy: -70.566 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -74.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -863.161518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.161518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.161518 (E_RNA) where: Base-Base interactions energy: -569.633 where: short stacking energy: -246.775 Base-Backbone interact. energy: -0.648 local terms energy: -292.880802 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -66.351 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -76.781 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: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -813.846943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.846943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.846943 (E_RNA) where: Base-Base interactions energy: -539.716 where: short stacking energy: -249.324 Base-Backbone interact. energy: -1.431 local terms energy: -272.700024 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -47.144 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: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -731.804250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.804250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.804250 (E_RNA) where: Base-Base interactions energy: -478.285 where: short stacking energy: -235.194 Base-Backbone interact. energy: -0.553 local terms energy: -252.965778 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -61.172 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -65.794 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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -665.873373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.873373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.873373 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -196.680 Base-Backbone interact. energy: -0.368 local terms energy: -230.191076 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -34.620 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: 428 Temperature: 1.200000 Total energy: -597.192659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.192659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.192659 (E_RNA) where: Base-Base interactions energy: -384.265 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.789 local terms energy: -212.138854 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -40.149 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: 428 Temperature: 1.250000 Total energy: -539.165355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.165355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.165355 (E_RNA) where: Base-Base interactions energy: -327.462 where: short stacking energy: -147.272 Base-Backbone interact. energy: 1.141 local terms energy: -212.843848 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -31.820 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: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -247.528256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.528256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.528256 (E_RNA) where: Base-Base interactions energy: -74.812 where: short stacking energy: -74.584 Base-Backbone interact. energy: -0.923 local terms energy: -171.793399 where: bonds (distance) C4'-P energy: -59.766 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: 1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -256.844823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.844823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.844823 (E_RNA) where: Base-Base interactions energy: -94.444 where: short stacking energy: -78.258 Base-Backbone interact. energy: -0.339 local terms energy: -162.061689 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -4.645 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: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -967.155740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.155740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.155740 (E_RNA) where: Base-Base interactions energy: -644.779 where: short stacking energy: -281.779 Base-Backbone interact. energy: -0.610 local terms energy: -321.766928 where: bonds (distance) C4'-P energy: -59.621 bonds (distance) P-C4' energy: -64.646 flat angles C4'-P-C4' energy: -65.435 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -85.429 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: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -874.863573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.863573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.863573 (E_RNA) where: Base-Base interactions energy: -581.277 where: short stacking energy: -271.940 Base-Backbone interact. energy: -1.604 local terms energy: -291.982612 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -62.733 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -83.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -847.644961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.644961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.644961 (E_RNA) where: Base-Base interactions energy: -561.060 where: short stacking energy: -256.475 Base-Backbone interact. energy: -0.510 local terms energy: -286.074232 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -62.131 flat angles C4'-P-C4' energy: -68.643 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -70.270 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: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -822.399950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.399950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.399950 (E_RNA) where: Base-Base interactions energy: -538.218 where: short stacking energy: -249.758 Base-Backbone interact. energy: -0.110 local terms energy: -284.071786 where: bonds (distance) C4'-P energy: -56.058 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -63.974 flat angles P-C4'-P energy: -47.785 tors. eta vs tors. theta energy: -72.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -731.180341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.180341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.180341 (E_RNA) where: Base-Base interactions energy: -478.991 where: short stacking energy: -217.879 Base-Backbone interact. energy: -0.432 local terms energy: -251.757410 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -66.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -690.464793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.464793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.464793 (E_RNA) where: Base-Base interactions energy: -456.194 where: short stacking energy: -208.259 Base-Backbone interact. energy: 2.673 local terms energy: -236.943740 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -55.609 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: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -647.889021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.889021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.889021 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -198.215 Base-Backbone interact. energy: -2.128 local terms energy: -223.927750 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -55.148 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -44.855 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: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -577.932952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.932952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.932952 (E_RNA) where: Base-Base interactions energy: -372.011 where: short stacking energy: -161.371 Base-Backbone interact. energy: 5.612 local terms energy: -211.533336 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -276.212108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.212108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.212108 (E_RNA) where: Base-Base interactions energy: -113.090 where: short stacking energy: -78.471 Base-Backbone interact. energy: 0.216 local terms energy: -163.338156 where: bonds (distance) C4'-P energy: -59.119 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: 2.880 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: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -231.181686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.181686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.181686 (E_RNA) where: Base-Base interactions energy: -96.662 where: short stacking energy: -74.245 Base-Backbone interact. energy: -0.775 local terms energy: -133.745233 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: 16.051 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: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -949.719268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.719268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.719268 (E_RNA) where: Base-Base interactions energy: -637.457 where: short stacking energy: -267.844 Base-Backbone interact. energy: -2.721 local terms energy: -309.542098 where: bonds (distance) C4'-P energy: -64.511 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -79.768 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: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -879.605928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.605928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.605928 (E_RNA) where: Base-Base interactions energy: -583.242 where: short stacking energy: -263.420 Base-Backbone interact. energy: -1.070 local terms energy: -295.294287 where: bonds (distance) C4'-P energy: -64.062 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -61.095 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -75.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -853.420369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.420369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.420369 (E_RNA) where: Base-Base interactions energy: -569.156 where: short stacking energy: -256.453 Base-Backbone interact. energy: -2.123 local terms energy: -282.141929 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -63.184 flat angles P-C4'-P energy: -50.724 tors. eta vs tors. theta energy: -68.466 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: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -833.257639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.257639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.257639 (E_RNA) where: Base-Base interactions energy: -540.805 where: short stacking energy: -276.866 Base-Backbone interact. energy: -0.268 local terms energy: -292.185003 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -57.648 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -83.204 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: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -730.955680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.955680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.955680 (E_RNA) where: Base-Base interactions energy: -472.237 where: short stacking energy: -212.429 Base-Backbone interact. energy: -0.927 local terms energy: -257.791786 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -60.770 flat angles C4'-P-C4' energy: -58.273 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -52.055 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: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -678.877822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.877822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.877822 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -202.456 Base-Backbone interact. energy: -1.086 local terms energy: -254.521908 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -61.293 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -55.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -641.755857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.755857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.755857 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -178.127 Base-Backbone interact. energy: -0.626 local terms energy: -236.525973 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -574.976319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.976319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.976319 (E_RNA) where: Base-Base interactions energy: -378.810 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.341 local terms energy: -195.825771 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -30.805 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: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -252.068925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.068925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.068925 (E_RNA) where: Base-Base interactions energy: -97.702 where: short stacking energy: -63.915 Base-Backbone interact. energy: -0.570 local terms energy: -153.796316 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: 3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -226.290949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.290949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.290949 (E_RNA) where: Base-Base interactions energy: -60.466 where: short stacking energy: -56.848 Base-Backbone interact. energy: 0.549 local terms energy: -166.374568 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -2.477 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: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -969.886017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.886017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.886017 (E_RNA) where: Base-Base interactions energy: -662.302 where: short stacking energy: -265.025 Base-Backbone interact. energy: 0.182 local terms energy: -307.766201 where: bonds (distance) C4'-P energy: -60.837 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -65.817 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -85.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -852.565097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.565097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.565097 (E_RNA) where: Base-Base interactions energy: -565.268 where: short stacking energy: -258.636 Base-Backbone interact. energy: -1.029 local terms energy: -286.268405 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -58.996 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -70.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -862.830490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.830490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.830490 (E_RNA) where: Base-Base interactions energy: -572.745 where: short stacking energy: -253.104 Base-Backbone interact. energy: -1.075 local terms energy: -289.010442 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -48.676 tors. eta vs tors. theta energy: -77.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -814.685008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.685008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.685008 (E_RNA) where: Base-Base interactions energy: -528.044 where: short stacking energy: -245.972 Base-Backbone interact. energy: -1.282 local terms energy: -285.358867 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -60.339 flat angles C4'-P-C4' energy: -62.428 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -69.795 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: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -748.158248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.158248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.158248 (E_RNA) where: Base-Base interactions energy: -493.664 where: short stacking energy: -230.919 Base-Backbone interact. energy: -0.265 local terms energy: -254.228702 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -60.183 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: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -662.316342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.316342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.316342 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -190.752 Base-Backbone interact. energy: -0.044 local terms energy: -230.013417 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -637.557704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.557704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.557704 (E_RNA) where: Base-Base interactions energy: -407.320 where: short stacking energy: -208.953 Base-Backbone interact. energy: -1.351 local terms energy: -228.887107 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -57.810 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -596.286191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.286191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.286191 (E_RNA) where: Base-Base interactions energy: -379.876 where: short stacking energy: -187.431 Base-Backbone interact. energy: -0.747 local terms energy: -215.663003 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -36.433 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: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -262.030488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.030488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.030488 (E_RNA) where: Base-Base interactions energy: -99.542 where: short stacking energy: -92.027 Base-Backbone interact. energy: -0.364 local terms energy: -162.124823 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -25.779 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: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -250.443771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.443771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.443771 (E_RNA) where: Base-Base interactions energy: -89.005 where: short stacking energy: -72.514 Base-Backbone interact. energy: -1.145 local terms energy: -160.294070 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: 3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -941.129368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.129368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.129368 (E_RNA) where: Base-Base interactions energy: -632.305 where: short stacking energy: -264.189 Base-Backbone interact. energy: -2.659 local terms energy: -306.165691 where: bonds (distance) C4'-P energy: -66.810 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -77.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -875.440766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.440766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.440766 (E_RNA) where: Base-Base interactions energy: -589.641 where: short stacking energy: -285.964 Base-Backbone interact. energy: -0.789 local terms energy: -285.010864 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -62.232 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -80.595 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -865.757929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.757929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.757929 (E_RNA) where: Base-Base interactions energy: -583.773 where: short stacking energy: -265.991 Base-Backbone interact. energy: 0.044 local terms energy: -282.029049 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -81.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -806.773007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.773007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.773007 (E_RNA) where: Base-Base interactions energy: -532.711 where: short stacking energy: -243.383 Base-Backbone interact. energy: 1.183 local terms energy: -275.245443 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -698.770511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.770511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.770511 (E_RNA) where: Base-Base interactions energy: -449.112 where: short stacking energy: -208.787 Base-Backbone interact. energy: -0.852 local terms energy: -248.806487 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -59.709 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -48.256 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: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -742.946958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.946958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.946958 (E_RNA) where: Base-Base interactions energy: -494.620 where: short stacking energy: -218.147 Base-Backbone interact. energy: -0.060 local terms energy: -248.267527 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -54.481 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -48.379 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: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -664.712320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.712320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.712320 (E_RNA) where: Base-Base interactions energy: -421.074 where: short stacking energy: -208.529 Base-Backbone interact. energy: -0.744 local terms energy: -242.894265 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -620.811252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.811252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.811252 (E_RNA) where: Base-Base interactions energy: -390.354 where: short stacking energy: -186.139 Base-Backbone interact. energy: 0.205 local terms energy: -230.661958 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -279.540825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.540825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.540825 (E_RNA) where: Base-Base interactions energy: -111.574 where: short stacking energy: -91.712 Base-Backbone interact. energy: -0.212 local terms energy: -167.754436 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -0.544 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: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -232.285377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.285377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.285377 (E_RNA) where: Base-Base interactions energy: -79.932 where: short stacking energy: -59.983 Base-Backbone interact. energy: 0.400 local terms energy: -152.753476 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: 18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -930.957852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.957852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.957852 (E_RNA) where: Base-Base interactions energy: -647.282 where: short stacking energy: -288.027 Base-Backbone interact. energy: -3.378 local terms energy: -280.297453 where: bonds (distance) C4'-P energy: -54.916 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -82.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -885.516865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.516865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.516865 (E_RNA) where: Base-Base interactions energy: -584.914 where: short stacking energy: -267.642 Base-Backbone interact. energy: -0.888 local terms energy: -299.714576 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -62.058 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -44.836 tors. eta vs tors. theta energy: -81.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -857.808809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.808809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.808809 (E_RNA) where: Base-Base interactions energy: -552.242 where: short stacking energy: -270.974 Base-Backbone interact. energy: 0.571 local terms energy: -306.138295 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -60.515 flat angles C4'-P-C4' energy: -70.399 flat angles P-C4'-P energy: -43.177 tors. eta vs tors. theta energy: -76.257 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: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -782.632485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.632485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.632485 (E_RNA) where: Base-Base interactions energy: -514.555 where: short stacking energy: -235.455 Base-Backbone interact. energy: -0.388 local terms energy: -267.689913 where: bonds (distance) C4'-P energy: -52.480 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -67.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -711.251425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.251425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.251425 (E_RNA) where: Base-Base interactions energy: -472.431 where: short stacking energy: -204.967 Base-Backbone interact. energy: 0.532 local terms energy: -239.352429 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -43.280 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: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -705.073410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.073410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.073410 (E_RNA) where: Base-Base interactions energy: -458.243 where: short stacking energy: -202.305 Base-Backbone interact. energy: -1.030 local terms energy: -245.800988 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -56.990 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -658.612935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.612935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.612935 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -186.642 Base-Backbone interact. energy: 5.078 local terms energy: -232.942874 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -45.706 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: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -596.259291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.259291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.259291 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -172.552 Base-Backbone interact. energy: 0.060 local terms energy: -218.235132 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -44.194 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: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -249.846938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.846938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.846938 (E_RNA) where: Base-Base interactions energy: -86.841 where: short stacking energy: -65.917 Base-Backbone interact. energy: -0.006 local terms energy: -163.000037 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: 9.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -251.053510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.053510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.053510 (E_RNA) where: Base-Base interactions energy: -87.134 where: short stacking energy: -84.520 Base-Backbone interact. energy: -1.005 local terms energy: -162.913859 where: bonds (distance) C4'-P energy: -58.708 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: 12.677 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -945.698283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.698283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.698283 (E_RNA) where: Base-Base interactions energy: -637.189 where: short stacking energy: -284.546 Base-Backbone interact. energy: -1.606 local terms energy: -306.903681 where: bonds (distance) C4'-P energy: -53.876 bonds (distance) P-C4' energy: -63.293 flat angles C4'-P-C4' energy: -61.756 flat angles P-C4'-P energy: -44.373 tors. eta vs tors. theta energy: -83.606 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: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -910.288643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.288643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.288643 (E_RNA) where: Base-Base interactions energy: -602.946 where: short stacking energy: -296.529 Base-Backbone interact. energy: -2.576 local terms energy: -304.766160 where: bonds (distance) C4'-P energy: -56.740 bonds (distance) P-C4' energy: -59.215 flat angles C4'-P-C4' energy: -65.704 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -86.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -825.790908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.790908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.790908 (E_RNA) where: Base-Base interactions energy: -552.793 where: short stacking energy: -247.955 Base-Backbone interact. energy: -2.024 local terms energy: -270.973860 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -59.918 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -68.795 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: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -811.457170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.457170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.457170 (E_RNA) where: Base-Base interactions energy: -540.469 where: short stacking energy: -249.164 Base-Backbone interact. energy: -1.177 local terms energy: -269.811502 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -73.548 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: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -715.896897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.896897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.896897 (E_RNA) where: Base-Base interactions energy: -471.144 where: short stacking energy: -219.922 Base-Backbone interact. energy: -1.736 local terms energy: -243.017022 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -58.083 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -56.841 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -685.021780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.021780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.021780 (E_RNA) where: Base-Base interactions energy: -446.168 where: short stacking energy: -197.461 Base-Backbone interact. energy: -1.142 local terms energy: -237.711583 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -668.984432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.984432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.984432 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -179.435 Base-Backbone interact. energy: -0.697 local terms energy: -233.230498 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -602.161283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.161283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.161283 (E_RNA) where: Base-Base interactions energy: -386.148 where: short stacking energy: -175.595 Base-Backbone interact. energy: -1.073 local terms energy: -214.941061 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -44.698 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: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -265.401246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.401246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.401246 (E_RNA) where: Base-Base interactions energy: -109.983 where: short stacking energy: -100.923 Base-Backbone interact. energy: -0.775 local terms energy: -154.643266 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -257.383141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.383141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.383141 (E_RNA) where: Base-Base interactions energy: -97.197 where: short stacking energy: -79.480 Base-Backbone interact. energy: -2.906 local terms energy: -157.279672 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -966.849232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.849232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.849232 (E_RNA) where: Base-Base interactions energy: -648.957 where: short stacking energy: -290.119 Base-Backbone interact. energy: -1.780 local terms energy: -316.112221 where: bonds (distance) C4'-P energy: -59.831 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -67.047 flat angles P-C4'-P energy: -49.140 tors. eta vs tors. theta energy: -84.176 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: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -918.763968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.763968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.763968 (E_RNA) where: Base-Base interactions energy: -606.972 where: short stacking energy: -272.438 Base-Backbone interact. energy: -1.186 local terms energy: -310.606035 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -60.031 flat angles C4'-P-C4' energy: -64.423 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -87.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -858.619988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.619988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.619988 (E_RNA) where: Base-Base interactions energy: -583.850 where: short stacking energy: -264.295 Base-Backbone interact. energy: 0.397 local terms energy: -275.166900 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -72.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -806.660977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.660977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.660977 (E_RNA) where: Base-Base interactions energy: -531.183 where: short stacking energy: -222.994 Base-Backbone interact. energy: 0.940 local terms energy: -276.417691 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -58.550 flat angles C4'-P-C4' energy: -65.044 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -69.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -723.089730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.089730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.089730 (E_RNA) where: Base-Base interactions energy: -472.587 where: short stacking energy: -209.288 Base-Backbone interact. energy: -1.492 local terms energy: -249.009887 where: bonds (distance) C4'-P energy: -56.160 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -56.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -680.263622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.263622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.263622 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -192.121 Base-Backbone interact. energy: -0.402 local terms energy: -246.145136 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -654.101431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.101431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.101431 (E_RNA) where: Base-Base interactions energy: -416.959 where: short stacking energy: -191.460 Base-Backbone interact. energy: -1.778 local terms energy: -235.364873 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -49.438 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: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -589.843476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.843476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.843476 (E_RNA) where: Base-Base interactions energy: -374.798 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.745 local terms energy: -214.300984 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -27.599 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: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -265.648317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.648317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.648317 (E_RNA) where: Base-Base interactions energy: -102.665 where: short stacking energy: -72.981 Base-Backbone interact. energy: 4.367 local terms energy: -167.349914 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -1.090 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: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -258.219783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.219783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.219783 (E_RNA) where: Base-Base interactions energy: -88.917 where: short stacking energy: -72.041 Base-Backbone interact. energy: -0.514 local terms energy: -168.788224 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -24.604 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: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -943.161210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.161210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.161210 (E_RNA) where: Base-Base interactions energy: -641.914 where: short stacking energy: -274.260 Base-Backbone interact. energy: -0.840 local terms energy: -300.406949 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -61.809 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -44.429 tors. eta vs tors. theta energy: -79.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -912.743833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.743833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.743833 (E_RNA) where: Base-Base interactions energy: -608.415 where: short stacking energy: -269.477 Base-Backbone interact. energy: -1.531 local terms energy: -302.797942 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -68.533 flat angles P-C4'-P energy: -50.183 tors. eta vs tors. theta energy: -81.730 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: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -864.712623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.712623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.712623 (E_RNA) where: Base-Base interactions energy: -576.160 where: short stacking energy: -245.792 Base-Backbone interact. energy: -0.672 local terms energy: -287.880907 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -70.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -814.936324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.936324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.936324 (E_RNA) where: Base-Base interactions energy: -525.835 where: short stacking energy: -241.569 Base-Backbone interact. energy: 0.340 local terms energy: -289.440835 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -56.877 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -76.814 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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -726.347790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.347790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.347790 (E_RNA) where: Base-Base interactions energy: -461.604 where: short stacking energy: -214.993 Base-Backbone interact. energy: -1.426 local terms energy: -263.317735 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -65.368 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -59.391 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: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -717.837355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.837355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.837355 (E_RNA) where: Base-Base interactions energy: -470.119 where: short stacking energy: -215.489 Base-Backbone interact. energy: 0.734 local terms energy: -248.452318 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -57.557 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: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -643.960489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.960489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.960489 (E_RNA) where: Base-Base interactions energy: -417.264 where: short stacking energy: -190.338 Base-Backbone interact. energy: 0.021 local terms energy: -226.717365 where: bonds (distance) C4'-P energy: -54.357 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -59.304 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -45.056 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: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -619.696898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.696898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.696898 (E_RNA) where: Base-Base interactions energy: -382.776 where: short stacking energy: -166.861 Base-Backbone interact. energy: 0.499 local terms energy: -237.419615 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -269.364906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.364906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.364906 (E_RNA) where: Base-Base interactions energy: -107.318 where: short stacking energy: -85.433 Base-Backbone interact. energy: 0.905 local terms energy: -162.951825 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -247.391209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.391209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.391209 (E_RNA) where: Base-Base interactions energy: -98.485 where: short stacking energy: -71.815 Base-Backbone interact. energy: -0.628 local terms energy: -148.278974 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: 14.900 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: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -954.003379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.003379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.003379 (E_RNA) where: Base-Base interactions energy: -664.092 where: short stacking energy: -287.036 Base-Backbone interact. energy: -2.341 local terms energy: -287.569954 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -43.695 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: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -896.032014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.032014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.032014 (E_RNA) where: Base-Base interactions energy: -593.643 where: short stacking energy: -272.754 Base-Backbone interact. energy: -1.418 local terms energy: -300.971304 where: bonds (distance) C4'-P energy: -58.702 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -65.345 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -81.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -867.278172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.278172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.278172 (E_RNA) where: Base-Base interactions energy: -573.731 where: short stacking energy: -257.911 Base-Backbone interact. energy: -0.394 local terms energy: -293.153213 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -60.645 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -80.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -815.521693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.521693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.521693 (E_RNA) where: Base-Base interactions energy: -531.396 where: short stacking energy: -259.840 Base-Backbone interact. energy: -0.711 local terms energy: -283.415134 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -46.470 tors. eta vs tors. theta energy: -78.378 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: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -746.230493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.230493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.230493 (E_RNA) where: Base-Base interactions energy: -480.070 where: short stacking energy: -225.043 Base-Backbone interact. energy: -0.212 local terms energy: -265.949257 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -62.978 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -68.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -645.056262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.056262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.056262 (E_RNA) where: Base-Base interactions energy: -402.730 where: short stacking energy: -169.890 Base-Backbone interact. energy: -2.548 local terms energy: -239.778365 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -47.339 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: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -669.425708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.425708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.425708 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -188.565 Base-Backbone interact. energy: -2.906 local terms energy: -236.635958 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -631.634759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.634759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.634759 (E_RNA) where: Base-Base interactions energy: -409.229 where: short stacking energy: -181.707 Base-Backbone interact. energy: -1.083 local terms energy: -221.322669 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -244.708779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.708779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.708779 (E_RNA) where: Base-Base interactions energy: -82.012 where: short stacking energy: -66.723 Base-Backbone interact. energy: 0.615 local terms energy: -163.311123 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: 6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -224.628238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.628238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.628238 (E_RNA) where: Base-Base interactions energy: -61.730 where: short stacking energy: -43.987 Base-Backbone interact. energy: -0.928 local terms energy: -161.969682 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -54.722 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: 15.254 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: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -907.365207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.365207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.365207 (E_RNA) where: Base-Base interactions energy: -602.299 where: short stacking energy: -283.316 Base-Backbone interact. energy: 0.170 local terms energy: -305.235357 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -57.824 flat angles C4'-P-C4' energy: -66.790 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -80.964 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: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -942.458583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.458583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.458583 (E_RNA) where: Base-Base interactions energy: -654.539 where: short stacking energy: -267.366 Base-Backbone interact. energy: -2.041 local terms energy: -285.878313 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -56.985 flat angles C4'-P-C4' energy: -62.131 flat angles P-C4'-P energy: -46.492 tors. eta vs tors. theta energy: -78.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -859.856837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.856837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.856837 (E_RNA) where: Base-Base interactions energy: -568.870 where: short stacking energy: -261.818 Base-Backbone interact. energy: -0.876 local terms energy: -290.110615 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -67.270 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -78.506 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: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -827.179827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.179827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.179827 (E_RNA) where: Base-Base interactions energy: -528.382 where: short stacking energy: -264.802 Base-Backbone interact. energy: -0.238 local terms energy: -298.560206 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -60.358 flat angles C4'-P-C4' energy: -59.597 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -81.667 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: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -719.848899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.848899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.848899 (E_RNA) where: Base-Base interactions energy: -467.802 where: short stacking energy: -199.548 Base-Backbone interact. energy: -1.473 local terms energy: -250.574422 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -666.197879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.197879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.197879 (E_RNA) where: Base-Base interactions energy: -437.324 where: short stacking energy: -203.929 Base-Backbone interact. energy: 1.637 local terms energy: -230.510845 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -62.273 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -47.117 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: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -676.506661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.506661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.506661 (E_RNA) where: Base-Base interactions energy: -442.126 where: short stacking energy: -212.544 Base-Backbone interact. energy: -0.268 local terms energy: -234.113161 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -54.797 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -609.497602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.497602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.497602 (E_RNA) where: Base-Base interactions energy: -372.116 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.848 local terms energy: -236.533585 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -62.193 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -262.672700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.672700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.672700 (E_RNA) where: Base-Base interactions energy: -84.823 where: short stacking energy: -80.142 Base-Backbone interact. energy: -0.333 local terms energy: -177.516416 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -58.060 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -9.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -223.056982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.056982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.056982 (E_RNA) where: Base-Base interactions energy: -89.605 where: short stacking energy: -81.911 Base-Backbone interact. energy: 3.698 local terms energy: -137.149548 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: 16.004 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: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -926.800014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.800014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.800014 (E_RNA) where: Base-Base interactions energy: -607.750 where: short stacking energy: -283.614 Base-Backbone interact. energy: -0.190 local terms energy: -318.860069 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -67.200 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -81.833 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: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -938.125550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.125550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.125550 (E_RNA) where: Base-Base interactions energy: -623.240 where: short stacking energy: -263.777 Base-Backbone interact. energy: -0.665 local terms energy: -314.220322 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -63.523 flat angles C4'-P-C4' energy: -63.299 flat angles P-C4'-P energy: -45.772 tors. eta vs tors. theta energy: -81.784 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: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -881.524642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.524642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.524642 (E_RNA) where: Base-Base interactions energy: -595.620 where: short stacking energy: -259.361 Base-Backbone interact. energy: -1.891 local terms energy: -284.013155 where: bonds (distance) C4'-P energy: -60.510 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -59.434 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -73.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -822.538368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.538368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.538368 (E_RNA) where: Base-Base interactions energy: -544.755 where: short stacking energy: -239.698 Base-Backbone interact. energy: 1.510 local terms energy: -279.293840 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -74.175 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: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -706.867229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.867229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.867229 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -196.911 Base-Backbone interact. energy: -0.898 local terms energy: -266.010277 where: bonds (distance) C4'-P energy: -55.219 bonds (distance) P-C4' energy: -60.385 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -48.913 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: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -667.918138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.918138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.918138 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -201.205 Base-Backbone interact. energy: -0.431 local terms energy: -230.887240 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -32.030 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: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -648.843370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.843370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.843370 (E_RNA) where: Base-Base interactions energy: -398.242 where: short stacking energy: -183.975 Base-Backbone interact. energy: -0.169 local terms energy: -250.433138 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -40.658 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: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -528.964645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.964645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.964645 (E_RNA) where: Base-Base interactions energy: -302.704 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.145 local terms energy: -226.116192 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -256.515903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.515903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.515903 (E_RNA) where: Base-Base interactions energy: -90.460 where: short stacking energy: -83.505 Base-Backbone interact. energy: 0.136 local terms energy: -166.192094 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -61.443 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: 3.896 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: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -240.084938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.084938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.084938 (E_RNA) where: Base-Base interactions energy: -82.893 where: short stacking energy: -57.655 Base-Backbone interact. energy: 0.211 local terms energy: -157.402699 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: 7.765 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: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -975.464628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.464628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.464628 (E_RNA) where: Base-Base interactions energy: -663.164 where: short stacking energy: -285.187 Base-Backbone interact. energy: -0.167 local terms energy: -312.134173 where: bonds (distance) C4'-P energy: -60.101 bonds (distance) P-C4' energy: -60.675 flat angles C4'-P-C4' energy: -62.999 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -82.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -902.007395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.007395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.007395 (E_RNA) where: Base-Base interactions energy: -598.282 where: short stacking energy: -266.504 Base-Backbone interact. energy: -1.662 local terms energy: -302.063309 where: bonds (distance) C4'-P energy: -61.775 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -65.480 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -76.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -867.746542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.746542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.746542 (E_RNA) where: Base-Base interactions energy: -572.388 where: short stacking energy: -262.100 Base-Backbone interact. energy: -1.679 local terms energy: -293.680158 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -68.860 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -77.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -811.010682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.010682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.010682 (E_RNA) where: Base-Base interactions energy: -521.892 where: short stacking energy: -247.241 Base-Backbone interact. energy: -1.221 local terms energy: -287.898076 where: bonds (distance) C4'-P energy: -53.907 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -76.412 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: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -715.514973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.514973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.514973 (E_RNA) where: Base-Base interactions energy: -455.173 where: short stacking energy: -212.395 Base-Backbone interact. energy: -0.749 local terms energy: -259.593183 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -60.446 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -54.674 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: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -665.469851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.469851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.469851 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -191.220 Base-Backbone interact. energy: -1.018 local terms energy: -226.326522 where: bonds (distance) C4'-P energy: -54.735 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -657.215803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.215803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.215803 (E_RNA) where: Base-Base interactions energy: -417.770 where: short stacking energy: -183.038 Base-Backbone interact. energy: -1.778 local terms energy: -237.668506 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -51.717 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: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -540.190831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.190831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.190831 (E_RNA) where: Base-Base interactions energy: -334.264 where: short stacking energy: -142.731 Base-Backbone interact. energy: 0.883 local terms energy: -206.809806 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -19.204 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: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -304.948678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.948678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.948678 (E_RNA) where: Base-Base interactions energy: -129.320 where: short stacking energy: -94.416 Base-Backbone interact. energy: -0.512 local terms energy: -175.116364 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -3.368 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: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -230.885718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.885718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.885718 (E_RNA) where: Base-Base interactions energy: -77.606 where: short stacking energy: -58.511 Base-Backbone interact. energy: 1.788 local terms energy: -155.067153 where: bonds (distance) C4'-P energy: -53.493 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: 0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -964.841599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.841599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.841599 (E_RNA) where: Base-Base interactions energy: -660.510 where: short stacking energy: -293.782 Base-Backbone interact. energy: -2.119 local terms energy: -302.212060 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -61.789 flat angles P-C4'-P energy: -44.045 tors. eta vs tors. theta energy: -90.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -886.325097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.325097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.325097 (E_RNA) where: Base-Base interactions energy: -592.951 where: short stacking energy: -266.283 Base-Backbone interact. energy: 0.898 local terms energy: -294.271933 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -58.524 flat angles C4'-P-C4' energy: -60.695 flat angles P-C4'-P energy: -44.300 tors. eta vs tors. theta energy: -74.553 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: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -886.917040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.917040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.917040 (E_RNA) where: Base-Base interactions energy: -608.836 where: short stacking energy: -267.136 Base-Backbone interact. energy: -1.914 local terms energy: -276.166781 where: bonds (distance) C4'-P energy: -60.245 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -75.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -809.083801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.083801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.083801 (E_RNA) where: Base-Base interactions energy: -515.733 where: short stacking energy: -240.201 Base-Backbone interact. energy: 1.095 local terms energy: -294.445718 where: bonds (distance) C4'-P energy: -58.419 bonds (distance) P-C4' energy: -60.322 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -52.488 tors. eta vs tors. theta energy: -68.476 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: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -726.519388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.519388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.519388 (E_RNA) where: Base-Base interactions energy: -469.576 where: short stacking energy: -225.903 Base-Backbone interact. energy: 3.944 local terms energy: -260.887144 where: bonds (distance) C4'-P energy: -58.475 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -58.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -687.643733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.643733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.643733 (E_RNA) where: Base-Base interactions energy: -438.636 where: short stacking energy: -197.778 Base-Backbone interact. energy: 0.233 local terms energy: -249.241023 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -58.395 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -57.487 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: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -661.457962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.457962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.457962 (E_RNA) where: Base-Base interactions energy: -448.535 where: short stacking energy: -180.679 Base-Backbone interact. energy: -1.880 local terms energy: -211.042216 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -564.618200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.618200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.618200 (E_RNA) where: Base-Base interactions energy: -331.147 where: short stacking energy: -156.587 Base-Backbone interact. energy: 0.002 local terms energy: -233.473766 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -59.347 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -265.314568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.314568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.314568 (E_RNA) where: Base-Base interactions energy: -110.094 where: short stacking energy: -81.700 Base-Backbone interact. energy: 0.081 local terms energy: -155.301369 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: 18.749 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: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -241.580382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.580382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.580382 (E_RNA) where: Base-Base interactions energy: -83.641 where: short stacking energy: -57.808 Base-Backbone interact. energy: 0.363 local terms energy: -158.302423 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -50.890 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: 5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -944.166341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.166341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.166341 (E_RNA) where: Base-Base interactions energy: -636.270 where: short stacking energy: -267.400 Base-Backbone interact. energy: -0.676 local terms energy: -307.220189 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -58.320 flat angles C4'-P-C4' energy: -63.214 flat angles P-C4'-P energy: -47.664 tors. eta vs tors. theta energy: -79.517 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: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -914.310432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.310432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.310432 (E_RNA) where: Base-Base interactions energy: -620.230 where: short stacking energy: -268.882 Base-Backbone interact. energy: 0.752 local terms energy: -294.831657 where: bonds (distance) C4'-P energy: -59.345 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -43.517 tors. eta vs tors. theta energy: -76.790 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: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -827.673196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.673196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.673196 (E_RNA) where: Base-Base interactions energy: -541.760 where: short stacking energy: -250.269 Base-Backbone interact. energy: -0.735 local terms energy: -285.177936 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -65.872 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -77.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -864.961377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.961377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.961377 (E_RNA) where: Base-Base interactions energy: -580.350 where: short stacking energy: -255.471 Base-Backbone interact. energy: -2.254 local terms energy: -282.357702 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -64.683 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -72.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -734.750647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.750647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.750647 (E_RNA) where: Base-Base interactions energy: -492.511 where: short stacking energy: -236.965 Base-Backbone interact. energy: -1.196 local terms energy: -241.043950 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -64.178 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: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -666.986958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.986958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.986958 (E_RNA) where: Base-Base interactions energy: -412.699 where: short stacking energy: -204.385 Base-Backbone interact. energy: -0.830 local terms energy: -253.458676 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -56.629 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -57.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -651.780592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.780592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.780592 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -183.929 Base-Backbone interact. energy: -1.840 local terms energy: -232.383409 where: bonds (distance) C4'-P energy: -53.754 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -42.463 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: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -533.685279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.685279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.685279 (E_RNA) where: Base-Base interactions energy: -308.001 where: short stacking energy: -142.118 Base-Backbone interact. energy: 6.747 local terms energy: -232.430946 where: bonds (distance) C4'-P energy: -55.975 bonds (distance) P-C4' energy: -59.805 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -297.476885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.476885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.476885 (E_RNA) where: Base-Base interactions energy: -141.760 where: short stacking energy: -91.362 Base-Backbone interact. energy: 0.568 local terms energy: -156.285561 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -247.054681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.054681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.054681 (E_RNA) where: Base-Base interactions energy: -86.573 where: short stacking energy: -62.901 Base-Backbone interact. energy: -1.503 local terms energy: -158.978847 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -949.048020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.048020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.048020 (E_RNA) where: Base-Base interactions energy: -660.519 where: short stacking energy: -268.283 Base-Backbone interact. energy: -1.086 local terms energy: -287.443159 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -80.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -900.747379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.747379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.747379 (E_RNA) where: Base-Base interactions energy: -602.561 where: short stacking energy: -273.885 Base-Backbone interact. energy: -1.077 local terms energy: -297.110024 where: bonds (distance) C4'-P energy: -53.602 bonds (distance) P-C4' energy: -63.796 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -77.252 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: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -857.002703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.002703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.002703 (E_RNA) where: Base-Base interactions energy: -577.852 where: short stacking energy: -275.711 Base-Backbone interact. energy: -0.207 local terms energy: -278.943747 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -80.750 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: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -768.241357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.241357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.241357 (E_RNA) where: Base-Base interactions energy: -494.471 where: short stacking energy: -235.919 Base-Backbone interact. energy: -0.628 local terms energy: -273.143054 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -62.482 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: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -785.268673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.268673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.268673 (E_RNA) where: Base-Base interactions energy: -526.723 where: short stacking energy: -240.152 Base-Backbone interact. energy: -2.140 local terms energy: -256.406227 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -65.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -697.248720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.248720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.248720 (E_RNA) where: Base-Base interactions energy: -440.927 where: short stacking energy: -203.289 Base-Backbone interact. energy: -2.883 local terms energy: -253.438580 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -682.106356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.106356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.106356 (E_RNA) where: Base-Base interactions energy: -441.317 where: short stacking energy: -192.841 Base-Backbone interact. energy: -1.166 local terms energy: -239.623539 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -47.531 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: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -548.804889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.804889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.804889 (E_RNA) where: Base-Base interactions energy: -329.053 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.625 local terms energy: -219.126640 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -34.973 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: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -290.018149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.018149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.018149 (E_RNA) where: Base-Base interactions energy: -118.505 where: short stacking energy: -82.405 Base-Backbone interact. energy: -0.917 local terms energy: -170.596256 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -230.090676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.090676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.090676 (E_RNA) where: Base-Base interactions energy: -50.891 where: short stacking energy: -48.738 Base-Backbone interact. energy: -0.979 local terms energy: -178.220910 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: 1.762 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: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -946.765931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.765931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.765931 (E_RNA) where: Base-Base interactions energy: -640.074 where: short stacking energy: -273.077 Base-Backbone interact. energy: -1.540 local terms energy: -305.151827 where: bonds (distance) C4'-P energy: -63.988 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -42.671 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: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -920.274735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.274735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.274735 (E_RNA) where: Base-Base interactions energy: -619.938 where: short stacking energy: -276.570 Base-Backbone interact. energy: -0.655 local terms energy: -299.682469 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -67.382 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -83.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -841.222128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.222128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.222128 (E_RNA) where: Base-Base interactions energy: -542.089 where: short stacking energy: -266.070 Base-Backbone interact. energy: -1.227 local terms energy: -297.906457 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -61.610 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -78.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -785.553131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.553131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.553131 (E_RNA) where: Base-Base interactions energy: -506.495 where: short stacking energy: -238.655 Base-Backbone interact. energy: -0.571 local terms energy: -278.487197 where: bonds (distance) C4'-P energy: -54.261 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -63.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -816.946532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.946532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.946532 (E_RNA) where: Base-Base interactions energy: -548.736 where: short stacking energy: -238.077 Base-Backbone interact. energy: 0.207 local terms energy: -268.417427 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -68.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -718.340091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.340091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.340091 (E_RNA) where: Base-Base interactions energy: -458.331 where: short stacking energy: -219.208 Base-Backbone interact. energy: -0.961 local terms energy: -259.048664 where: bonds (distance) C4'-P energy: -58.233 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -43.279 tors. eta vs tors. theta energy: -62.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -639.387845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.387845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.387845 (E_RNA) where: Base-Base interactions energy: -449.664 where: short stacking energy: -193.592 Base-Backbone interact. energy: 2.066 local terms energy: -191.789599 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -43.527 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: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -550.912427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.912427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.912427 (E_RNA) where: Base-Base interactions energy: -327.700 where: short stacking energy: -187.923 Base-Backbone interact. energy: 1.150 local terms energy: -224.362779 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -248.684285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.684285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.684285 (E_RNA) where: Base-Base interactions energy: -106.631 where: short stacking energy: -69.225 Base-Backbone interact. energy: 1.804 local terms energy: -143.857215 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: 9.910 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: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -237.818832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.818832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.818832 (E_RNA) where: Base-Base interactions energy: -96.601 where: short stacking energy: -86.488 Base-Backbone interact. energy: -2.315 local terms energy: -138.902858 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -31.726 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: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -957.569610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.569610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.569610 (E_RNA) where: Base-Base interactions energy: -641.505 where: short stacking energy: -279.631 Base-Backbone interact. energy: -3.607 local terms energy: -312.457907 where: bonds (distance) C4'-P energy: -55.365 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -65.070 flat angles P-C4'-P energy: -47.238 tors. eta vs tors. theta energy: -84.716 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: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -905.939559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.939559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.939559 (E_RNA) where: Base-Base interactions energy: -606.683 where: short stacking energy: -273.941 Base-Backbone interact. energy: -0.249 local terms energy: -299.007150 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -84.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -847.538167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.538167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.538167 (E_RNA) where: Base-Base interactions energy: -550.093 where: short stacking energy: -246.084 Base-Backbone interact. energy: -1.983 local terms energy: -295.462773 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -63.736 flat angles C4'-P-C4' energy: -60.203 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -81.733 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: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -822.447203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.447203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.447203 (E_RNA) where: Base-Base interactions energy: -540.772 where: short stacking energy: -231.437 Base-Backbone interact. energy: -0.530 local terms energy: -281.144788 where: bonds (distance) C4'-P energy: -55.176 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -74.254 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: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -756.108252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.108252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.108252 (E_RNA) where: Base-Base interactions energy: -513.580 where: short stacking energy: -216.210 Base-Backbone interact. energy: -1.992 local terms energy: -240.536092 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -58.015 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -52.181 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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -724.897976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.897976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.897976 (E_RNA) where: Base-Base interactions energy: -460.848 where: short stacking energy: -236.409 Base-Backbone interact. energy: 2.414 local terms energy: -266.463831 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -62.935 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -60.754 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: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -637.367163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.367163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.367163 (E_RNA) where: Base-Base interactions energy: -414.068 where: short stacking energy: -188.821 Base-Backbone interact. energy: 1.802 local terms energy: -225.101490 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -44.303 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: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -515.719591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.719591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.719591 (E_RNA) where: Base-Base interactions energy: -306.942 where: short stacking energy: -143.511 Base-Backbone interact. energy: 1.012 local terms energy: -209.789461 where: bonds (distance) C4'-P energy: -56.744 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -271.928433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.928433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.928433 (E_RNA) where: Base-Base interactions energy: -115.310 where: short stacking energy: -82.963 Base-Backbone interact. energy: -0.554 local terms energy: -156.064982 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: 7.526 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: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -253.730575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.730575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.730575 (E_RNA) where: Base-Base interactions energy: -76.754 where: short stacking energy: -72.768 Base-Backbone interact. energy: -0.363 local terms energy: -176.613813 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -59.816 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -0.650 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: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -957.298396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.298396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.298396 (E_RNA) where: Base-Base interactions energy: -643.731 where: short stacking energy: -272.659 Base-Backbone interact. energy: -0.441 local terms energy: -313.125589 where: bonds (distance) C4'-P energy: -62.413 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -64.636 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -83.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -914.858600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.858600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.858600 (E_RNA) where: Base-Base interactions energy: -617.068 where: short stacking energy: -278.761 Base-Backbone interact. energy: 1.633 local terms energy: -299.424037 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -58.050 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -80.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -857.160914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.160914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.160914 (E_RNA) where: Base-Base interactions energy: -558.343 where: short stacking energy: -252.585 Base-Backbone interact. energy: -1.250 local terms energy: -297.568033 where: bonds (distance) C4'-P energy: -66.927 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -60.504 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -73.538 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: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -845.407495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.407495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.407495 (E_RNA) where: Base-Base interactions energy: -560.705 where: short stacking energy: -247.990 Base-Backbone interact. energy: -1.006 local terms energy: -283.696208 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -44.040 tors. eta vs tors. theta energy: -74.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -737.043538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.043538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.043538 (E_RNA) where: Base-Base interactions energy: -480.396 where: short stacking energy: -231.221 Base-Backbone interact. energy: -0.630 local terms energy: -256.017938 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -63.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -709.417061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.417061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.417061 (E_RNA) where: Base-Base interactions energy: -461.209 where: short stacking energy: -210.931 Base-Backbone interact. energy: -0.504 local terms energy: -247.704134 where: bonds (distance) C4'-P energy: -56.355 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -60.631 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: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -621.279256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.279256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.279256 (E_RNA) where: Base-Base interactions energy: -391.133 where: short stacking energy: -169.865 Base-Backbone interact. energy: 0.834 local terms energy: -230.980101 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -37.064 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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -541.172955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.172955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.172955 (E_RNA) where: Base-Base interactions energy: -308.079 where: short stacking energy: -160.465 Base-Backbone interact. energy: 4.176 local terms energy: -237.270582 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -43.419 tors. eta vs tors. theta energy: -39.716 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: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -248.307882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.307882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.307882 (E_RNA) where: Base-Base interactions energy: -93.877 where: short stacking energy: -68.671 Base-Backbone interact. energy: -0.677 local terms energy: -153.753587 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: 18.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -238.906976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.906976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.906976 (E_RNA) where: Base-Base interactions energy: -70.884 where: short stacking energy: -64.689 Base-Backbone interact. energy: -0.621 local terms energy: -167.401865 where: bonds (distance) C4'-P energy: -55.666 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -936.145513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.145513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.145513 (E_RNA) where: Base-Base interactions energy: -630.846 where: short stacking energy: -255.493 Base-Backbone interact. energy: -0.061 local terms energy: -305.238762 where: bonds (distance) C4'-P energy: -57.793 bonds (distance) P-C4' energy: -58.895 flat angles C4'-P-C4' energy: -65.861 flat angles P-C4'-P energy: -51.338 tors. eta vs tors. theta energy: -71.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -903.986162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.986162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.986162 (E_RNA) where: Base-Base interactions energy: -611.505 where: short stacking energy: -268.835 Base-Backbone interact. energy: -1.585 local terms energy: -290.896063 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -67.043 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -75.129 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: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -835.016187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.016187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.016187 (E_RNA) where: Base-Base interactions energy: -547.859 where: short stacking energy: -250.557 Base-Backbone interact. energy: -0.507 local terms energy: -286.650733 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -82.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -813.878007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.878007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.878007 (E_RNA) where: Base-Base interactions energy: -542.943 where: short stacking energy: -243.393 Base-Backbone interact. energy: -1.828 local terms energy: -269.106136 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -62.171 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -68.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -738.814590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.814590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.814590 (E_RNA) where: Base-Base interactions energy: -493.794 where: short stacking energy: -217.299 Base-Backbone interact. energy: -1.193 local terms energy: -243.828502 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -759.208216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.208216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.208216 (E_RNA) where: Base-Base interactions energy: -496.555 where: short stacking energy: -228.448 Base-Backbone interact. energy: -1.200 local terms energy: -261.453612 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -59.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -625.745368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.745368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.745368 (E_RNA) where: Base-Base interactions energy: -401.284 where: short stacking energy: -177.882 Base-Backbone interact. energy: -2.323 local terms energy: -222.138040 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -514.905089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.905089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.905089 (E_RNA) where: Base-Base interactions energy: -305.248 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.665 local terms energy: -208.992441 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -61.295 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -31.088 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: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -263.945680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.945680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.945680 (E_RNA) where: Base-Base interactions energy: -99.782 where: short stacking energy: -84.494 Base-Backbone interact. energy: 0.968 local terms energy: -165.131698 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: 6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -253.617651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.617651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.617651 (E_RNA) where: Base-Base interactions energy: -80.583 where: short stacking energy: -75.753 Base-Backbone interact. energy: 3.673 local terms energy: -176.708092 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -925.223011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.223011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.223011 (E_RNA) where: Base-Base interactions energy: -613.639 where: short stacking energy: -279.672 Base-Backbone interact. energy: -2.021 local terms energy: -309.562717 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -61.785 flat angles C4'-P-C4' energy: -70.608 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -84.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -938.283632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.283632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.283632 (E_RNA) where: Base-Base interactions energy: -626.759 where: short stacking energy: -272.656 Base-Backbone interact. energy: 1.361 local terms energy: -312.885919 where: bonds (distance) C4'-P energy: -60.989 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -68.095 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -84.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -814.614967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.614967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.614967 (E_RNA) where: Base-Base interactions energy: -528.562 where: short stacking energy: -242.509 Base-Backbone interact. energy: -2.257 local terms energy: -283.796291 where: bonds (distance) C4'-P energy: -63.483 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -42.330 tors. eta vs tors. theta energy: -68.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -784.536800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.536800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.536800 (E_RNA) where: Base-Base interactions energy: -515.503 where: short stacking energy: -239.860 Base-Backbone interact. energy: -1.501 local terms energy: -267.533309 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -59.499 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -736.042292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.042292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.042292 (E_RNA) where: Base-Base interactions energy: -485.669 where: short stacking energy: -223.641 Base-Backbone interact. energy: 0.902 local terms energy: -251.275353 where: bonds (distance) C4'-P energy: -55.306 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -56.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -714.063820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.063820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.063820 (E_RNA) where: Base-Base interactions energy: -463.925 where: short stacking energy: -201.888 Base-Backbone interact. energy: -1.548 local terms energy: -248.591703 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -35.868 tors. eta vs tors. theta energy: -50.933 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: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -679.777442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.777442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.777442 (E_RNA) where: Base-Base interactions energy: -436.573 where: short stacking energy: -193.289 Base-Backbone interact. energy: -1.062 local terms energy: -242.143184 where: bonds (distance) C4'-P energy: -55.779 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -44.047 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: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -533.060138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.060138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.060138 (E_RNA) where: Base-Base interactions energy: -327.404 where: short stacking energy: -154.340 Base-Backbone interact. energy: -1.407 local terms energy: -204.248871 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -59.694 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -248.873420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.873420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.873420 (E_RNA) where: Base-Base interactions energy: -85.262 where: short stacking energy: -80.020 Base-Backbone interact. energy: -0.151 local terms energy: -163.460464 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: 6.488 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: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -248.491891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.491891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.491891 (E_RNA) where: Base-Base interactions energy: -84.008 where: short stacking energy: -80.733 Base-Backbone interact. energy: -2.272 local terms energy: -162.211400 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: 10.950 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: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -934.199905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.199905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.199905 (E_RNA) where: Base-Base interactions energy: -626.051 where: short stacking energy: -262.809 Base-Backbone interact. energy: -0.705 local terms energy: -307.443795 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -64.912 flat angles C4'-P-C4' energy: -66.908 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -78.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -939.612075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.612075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.612075 (E_RNA) where: Base-Base interactions energy: -638.827 where: short stacking energy: -265.932 Base-Backbone interact. energy: -1.196 local terms energy: -299.589631 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -66.210 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -75.538 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: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -820.343360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.343360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.343360 (E_RNA) where: Base-Base interactions energy: -546.666 where: short stacking energy: -247.342 Base-Backbone interact. energy: -0.864 local terms energy: -272.813900 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -60.740 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -72.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -808.980725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.980725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.980725 (E_RNA) where: Base-Base interactions energy: -542.922 where: short stacking energy: -245.801 Base-Backbone interact. energy: -0.479 local terms energy: -265.579654 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -66.980 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: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -737.688309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.688309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.688309 (E_RNA) where: Base-Base interactions energy: -473.670 where: short stacking energy: -223.761 Base-Backbone interact. energy: -0.653 local terms energy: -263.366159 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -67.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -723.993902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.993902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.993902 (E_RNA) where: Base-Base interactions energy: -468.884 where: short stacking energy: -230.167 Base-Backbone interact. energy: -1.437 local terms energy: -253.672555 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -54.591 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: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -645.900622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.900622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.900622 (E_RNA) where: Base-Base interactions energy: -411.372 where: short stacking energy: -191.824 Base-Backbone interact. energy: -1.294 local terms energy: -233.234401 where: bonds (distance) C4'-P energy: -56.694 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -563.047601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.047601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.047601 (E_RNA) where: Base-Base interactions energy: -341.803 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.687 local terms energy: -220.557289 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -257.757412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.757412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.757412 (E_RNA) where: Base-Base interactions energy: -94.818 where: short stacking energy: -81.486 Base-Backbone interact. energy: 1.689 local terms energy: -164.628137 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -248.102519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.102519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.102519 (E_RNA) where: Base-Base interactions energy: -84.316 where: short stacking energy: -67.821 Base-Backbone interact. energy: 0.497 local terms energy: -164.283559 where: bonds (distance) C4'-P energy: -55.981 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: 11.132 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: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -940.149381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.149381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.149381 (E_RNA) where: Base-Base interactions energy: -642.683 where: short stacking energy: -255.218 Base-Backbone interact. energy: -1.703 local terms energy: -295.763143 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -61.973 flat angles C4'-P-C4' energy: -60.594 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -72.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -913.977634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.977634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.977634 (E_RNA) where: Base-Base interactions energy: -600.979 where: short stacking energy: -267.606 Base-Backbone interact. energy: -1.442 local terms energy: -311.556722 where: bonds (distance) C4'-P energy: -61.105 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -67.568 flat angles P-C4'-P energy: -47.444 tors. eta vs tors. theta energy: -83.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -837.834123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.834123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.834123 (E_RNA) where: Base-Base interactions energy: -549.511 where: short stacking energy: -275.475 Base-Backbone interact. energy: -0.375 local terms energy: -287.948495 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -80.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -820.477383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.477383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.477383 (E_RNA) where: Base-Base interactions energy: -550.015 where: short stacking energy: -253.593 Base-Backbone interact. energy: -1.123 local terms energy: -269.339364 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -60.696 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -67.302 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: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -738.650368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.650368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.650368 (E_RNA) where: Base-Base interactions energy: -486.109 where: short stacking energy: -205.490 Base-Backbone interact. energy: 0.260 local terms energy: -252.801804 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -717.644525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.644525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.644525 (E_RNA) where: Base-Base interactions energy: -471.231 where: short stacking energy: -197.622 Base-Backbone interact. energy: -0.754 local terms energy: -245.660224 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -45.802 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: 450 Temperature: 1.200000 Total energy: -623.243216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.243216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.243216 (E_RNA) where: Base-Base interactions energy: -395.257 where: short stacking energy: -170.046 Base-Backbone interact. energy: -2.775 local terms energy: -225.211387 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -577.226480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.226480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.226480 (E_RNA) where: Base-Base interactions energy: -353.693 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.363 local terms energy: -223.170561 where: bonds (distance) C4'-P energy: -57.928 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -269.169185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.169185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.169185 (E_RNA) where: Base-Base interactions energy: -91.217 where: short stacking energy: -72.844 Base-Backbone interact. energy: -1.170 local terms energy: -176.782471 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: 6.172 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -245.121121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.121121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.121121 (E_RNA) where: Base-Base interactions energy: -94.530 where: short stacking energy: -87.358 Base-Backbone interact. energy: 1.421 local terms energy: -152.012742 where: bonds (distance) C4'-P energy: -59.400 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: 11.477 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: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -924.894689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.894689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.894689 (E_RNA) where: Base-Base interactions energy: -625.685 where: short stacking energy: -260.883 Base-Backbone interact. energy: 1.943 local terms energy: -301.152745 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -68.657 flat angles P-C4'-P energy: -47.175 tors. eta vs tors. theta energy: -78.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -902.576440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.576440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.576440 (E_RNA) where: Base-Base interactions energy: -589.151 where: short stacking energy: -284.713 Base-Backbone interact. energy: -1.338 local terms energy: -312.087086 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -68.358 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -85.795 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: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -809.183507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.183507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.183507 (E_RNA) where: Base-Base interactions energy: -519.967 where: short stacking energy: -254.856 Base-Backbone interact. energy: -0.925 local terms energy: -288.291275 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -59.643 flat angles C4'-P-C4' energy: -61.222 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -74.919 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: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -803.587397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.587397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.587397 (E_RNA) where: Base-Base interactions energy: -551.192 where: short stacking energy: -247.436 Base-Backbone interact. energy: -0.648 local terms energy: -251.747389 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -58.096 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -66.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -725.399303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.399303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.399303 (E_RNA) where: Base-Base interactions energy: -464.320 where: short stacking energy: -219.478 Base-Backbone interact. energy: -1.242 local terms energy: -259.836514 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -60.732 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: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -711.874384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.874384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.874384 (E_RNA) where: Base-Base interactions energy: -460.372 where: short stacking energy: -210.757 Base-Backbone interact. energy: -0.647 local terms energy: -250.855528 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -44.585 tors. eta vs tors. theta energy: -47.197 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: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -615.442427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.442427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.442427 (E_RNA) where: Base-Base interactions energy: -399.066 where: short stacking energy: -162.996 Base-Backbone interact. energy: 0.643 local terms energy: -217.019989 where: bonds (distance) C4'-P energy: -51.785 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -560.213237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.213237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.213237 (E_RNA) where: Base-Base interactions energy: -349.001 where: short stacking energy: -158.529 Base-Backbone interact. energy: 0.252 local terms energy: -211.464501 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -255.199551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.199551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.199551 (E_RNA) where: Base-Base interactions energy: -91.522 where: short stacking energy: -88.505 Base-Backbone interact. energy: -0.107 local terms energy: -163.570576 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: 3.594 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: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -245.753793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.753793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.753793 (E_RNA) where: Base-Base interactions energy: -84.752 where: short stacking energy: -80.529 Base-Backbone interact. energy: 3.135 local terms energy: -164.136706 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -7.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -947.528312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.528312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.528312 (E_RNA) where: Base-Base interactions energy: -636.303 where: short stacking energy: -292.594 Base-Backbone interact. energy: -2.332 local terms energy: -308.892879 where: bonds (distance) C4'-P energy: -57.803 bonds (distance) P-C4' energy: -55.647 flat angles C4'-P-C4' energy: -63.559 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -89.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -921.032227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.032227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.032227 (E_RNA) where: Base-Base interactions energy: -613.177 where: short stacking energy: -283.593 Base-Backbone interact. energy: -2.778 local terms energy: -305.077147 where: bonds (distance) C4'-P energy: -62.795 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -83.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -821.194255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.194255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.194255 (E_RNA) where: Base-Base interactions energy: -547.250 where: short stacking energy: -244.263 Base-Backbone interact. energy: -0.202 local terms energy: -273.742579 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -66.746 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -821.326917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.326917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.326917 (E_RNA) where: Base-Base interactions energy: -544.435 where: short stacking energy: -254.282 Base-Backbone interact. energy: -0.658 local terms energy: -276.233523 where: bonds (distance) C4'-P energy: -57.532 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -69.208 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: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -743.027599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.027599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.027599 (E_RNA) where: Base-Base interactions energy: -479.729 where: short stacking energy: -223.630 Base-Backbone interact. energy: -0.420 local terms energy: -262.878893 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -64.143 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -55.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -709.952750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.952750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.952750 (E_RNA) where: Base-Base interactions energy: -454.198 where: short stacking energy: -198.770 Base-Backbone interact. energy: -0.771 local terms energy: -254.983540 where: bonds (distance) C4'-P energy: -58.962 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -616.962652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.962652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.962652 (E_RNA) where: Base-Base interactions energy: -391.871 where: short stacking energy: -184.032 Base-Backbone interact. energy: 0.007 local terms energy: -225.098847 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -604.974612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.974612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.974612 (E_RNA) where: Base-Base interactions energy: -376.743 where: short stacking energy: -169.719 Base-Backbone interact. energy: 1.140 local terms energy: -229.372381 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -271.275010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.275010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.275010 (E_RNA) where: Base-Base interactions energy: -115.039 where: short stacking energy: -103.458 Base-Backbone interact. energy: 6.276 local terms energy: -162.512132 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -246.728869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.728869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.728869 (E_RNA) where: Base-Base interactions energy: -86.885 where: short stacking energy: -72.468 Base-Backbone interact. energy: -1.392 local terms energy: -158.452285 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -19.705 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: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -937.462015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.462015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.462015 (E_RNA) where: Base-Base interactions energy: -633.743 where: short stacking energy: -289.846 Base-Backbone interact. energy: -1.568 local terms energy: -302.151121 where: bonds (distance) C4'-P energy: -57.177 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -45.362 tors. eta vs tors. theta energy: -83.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -902.386879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.386879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.386879 (E_RNA) where: Base-Base interactions energy: -622.966 where: short stacking energy: -261.588 Base-Backbone interact. energy: -0.911 local terms energy: -278.509871 where: bonds (distance) C4'-P energy: -54.972 bonds (distance) P-C4' energy: -58.998 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -69.689 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: 453 Temperature: 1.000000 Total energy: -847.103602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.103602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.103602 (E_RNA) where: Base-Base interactions energy: -565.471 where: short stacking energy: -270.578 Base-Backbone interact. energy: -0.181 local terms energy: -281.451378 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -60.351 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -72.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -808.085434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.085434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.085434 (E_RNA) where: Base-Base interactions energy: -529.525 where: short stacking energy: -240.709 Base-Backbone interact. energy: 1.313 local terms energy: -279.873512 where: bonds (distance) C4'-P energy: -58.621 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -63.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -751.474944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.474944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.474944 (E_RNA) where: Base-Base interactions energy: -472.852 where: short stacking energy: -219.450 Base-Backbone interact. energy: -1.285 local terms energy: -277.338364 where: bonds (distance) C4'-P energy: -58.231 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -59.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -679.165153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.165153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.165153 (E_RNA) where: Base-Base interactions energy: -441.348 where: short stacking energy: -205.613 Base-Backbone interact. energy: -1.941 local terms energy: -235.876755 where: bonds (distance) C4'-P energy: -56.289 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -593.883102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.883102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.883102 (E_RNA) where: Base-Base interactions energy: -361.910 where: short stacking energy: -155.577 Base-Backbone interact. energy: -2.209 local terms energy: -229.763543 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -39.540 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: 453 Temperature: 1.250000 Total energy: -567.686352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.686352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.686352 (E_RNA) where: Base-Base interactions energy: -343.981 where: short stacking energy: -154.193 Base-Backbone interact. energy: 2.051 local terms energy: -225.756355 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -61.384 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -281.898511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.898511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.898511 (E_RNA) where: Base-Base interactions energy: -115.686 where: short stacking energy: -81.901 Base-Backbone interact. energy: -1.023 local terms energy: -165.189787 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: 2.947 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: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -295.446048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.446048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.446048 (E_RNA) where: Base-Base interactions energy: -136.778 where: short stacking energy: -81.014 Base-Backbone interact. energy: -0.996 local terms energy: -157.672467 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -28.845 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: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -934.172178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.172178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.172178 (E_RNA) where: Base-Base interactions energy: -620.764 where: short stacking energy: -269.176 Base-Backbone interact. energy: -1.995 local terms energy: -311.413030 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -64.490 flat angles C4'-P-C4' energy: -66.291 flat angles P-C4'-P energy: -43.175 tors. eta vs tors. theta energy: -80.529 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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -908.976604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.976604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.976604 (E_RNA) where: Base-Base interactions energy: -594.094 where: short stacking energy: -266.249 Base-Backbone interact. energy: -0.654 local terms energy: -314.228170 where: bonds (distance) C4'-P energy: -60.446 bonds (distance) P-C4' energy: -57.510 flat angles C4'-P-C4' energy: -69.867 flat angles P-C4'-P energy: -40.138 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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -840.325155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.325155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.325155 (E_RNA) where: Base-Base interactions energy: -555.037 where: short stacking energy: -260.377 Base-Backbone interact. energy: 0.085 local terms energy: -285.372979 where: bonds (distance) C4'-P energy: -56.699 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -63.307 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -67.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -799.414322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.414322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.414322 (E_RNA) where: Base-Base interactions energy: -538.407 where: short stacking energy: -255.611 Base-Backbone interact. energy: -1.620 local terms energy: -259.388006 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -67.147 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: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -728.183583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.183583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.183583 (E_RNA) where: Base-Base interactions energy: -474.227 where: short stacking energy: -211.157 Base-Backbone interact. energy: -1.942 local terms energy: -252.014805 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -58.189 flat angles C4'-P-C4' energy: -61.600 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -51.784 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: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -661.667913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.667913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.667913 (E_RNA) where: Base-Base interactions energy: -434.525 where: short stacking energy: -215.285 Base-Backbone interact. energy: -1.071 local terms energy: -226.071564 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -42.133 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: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -602.447222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.447222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.447222 (E_RNA) where: Base-Base interactions energy: -368.453 where: short stacking energy: -170.823 Base-Backbone interact. energy: -1.076 local terms energy: -232.918280 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -63.726 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -41.392 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: 454 Temperature: 1.250000 Total energy: -544.617867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.617867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.617867 (E_RNA) where: Base-Base interactions energy: -337.205 where: short stacking energy: -156.522 Base-Backbone interact. energy: -1.716 local terms energy: -205.696720 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -313.597310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.597310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.597310 (E_RNA) where: Base-Base interactions energy: -157.802 where: short stacking energy: -94.530 Base-Backbone interact. energy: 1.434 local terms energy: -157.228709 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -3.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -278.908289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.908289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.908289 (E_RNA) where: Base-Base interactions energy: -113.507 where: short stacking energy: -77.857 Base-Backbone interact. energy: 0.876 local terms energy: -166.277701 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -0.699 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: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -940.910042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.910042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.910042 (E_RNA) where: Base-Base interactions energy: -636.414 where: short stacking energy: -275.307 Base-Backbone interact. energy: 1.198 local terms energy: -305.693674 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -62.354 flat angles C4'-P-C4' energy: -67.206 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -86.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -922.539204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.539204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.539204 (E_RNA) where: Base-Base interactions energy: -628.533 where: short stacking energy: -290.868 Base-Backbone interact. energy: -0.350 local terms energy: -293.656435 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -59.579 flat angles C4'-P-C4' energy: -64.610 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -84.394 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: 455 Temperature: 1.000000 Total energy: -817.902966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.902966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.902966 (E_RNA) where: Base-Base interactions energy: -528.919 where: short stacking energy: -233.801 Base-Backbone interact. energy: 2.547 local terms energy: -291.531201 where: bonds (distance) C4'-P energy: -55.555 bonds (distance) P-C4' energy: -58.582 flat angles C4'-P-C4' energy: -70.302 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -71.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -819.212325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.212325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.212325 (E_RNA) where: Base-Base interactions energy: -530.816 where: short stacking energy: -245.764 Base-Backbone interact. energy: 0.849 local terms energy: -289.245439 where: bonds (distance) C4'-P energy: -54.169 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -62.651 flat angles P-C4'-P energy: -45.770 tors. eta vs tors. theta energy: -65.728 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: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -708.865700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.865700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.865700 (E_RNA) where: Base-Base interactions energy: -446.178 where: short stacking energy: -202.062 Base-Backbone interact. energy: -0.888 local terms energy: -261.800064 where: bonds (distance) C4'-P energy: -58.264 bonds (distance) P-C4' energy: -59.791 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -694.830807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.830807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.830807 (E_RNA) where: Base-Base interactions energy: -439.992 where: short stacking energy: -198.077 Base-Backbone interact. energy: 0.653 local terms energy: -255.492086 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -59.413 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: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -586.192019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.192019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.192019 (E_RNA) where: Base-Base interactions energy: -355.813 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.396 local terms energy: -229.982926 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -514.176549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.176549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.176549 (E_RNA) where: Base-Base interactions energy: -311.445 where: short stacking energy: -156.727 Base-Backbone interact. energy: -2.332 local terms energy: -200.399052 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -31.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -293.091394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.091394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.091394 (E_RNA) where: Base-Base interactions energy: -126.529 where: short stacking energy: -64.876 Base-Backbone interact. energy: -1.055 local terms energy: -165.507109 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: 7.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -267.598247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.598247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.598247 (E_RNA) where: Base-Base interactions energy: -99.810 where: short stacking energy: -86.623 Base-Backbone interact. energy: 1.481 local terms energy: -169.270104 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -31.696 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: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -956.747258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.747258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.747258 (E_RNA) where: Base-Base interactions energy: -659.867 where: short stacking energy: -291.503 Base-Backbone interact. energy: 2.655 local terms energy: -299.535032 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -62.331 flat angles P-C4'-P energy: -43.947 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: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -921.162841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.162841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.162841 (E_RNA) where: Base-Base interactions energy: -627.208 where: short stacking energy: -263.614 Base-Backbone interact. energy: -1.829 local terms energy: -292.125875 where: bonds (distance) C4'-P energy: -56.630 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -79.891 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: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -813.184823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.184823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.184823 (E_RNA) where: Base-Base interactions energy: -526.077 where: short stacking energy: -234.562 Base-Backbone interact. energy: -0.790 local terms energy: -286.317271 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -60.483 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -830.030317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.030317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.030317 (E_RNA) where: Base-Base interactions energy: -555.246 where: short stacking energy: -257.361 Base-Backbone interact. energy: -1.603 local terms energy: -273.181939 where: bonds (distance) C4'-P energy: -53.063 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -72.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -706.032698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.032698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.032698 (E_RNA) where: Base-Base interactions energy: -479.056 where: short stacking energy: -220.149 Base-Backbone interact. energy: 5.044 local terms energy: -232.020817 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -54.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -670.703989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.703989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.703989 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -205.714 Base-Backbone interact. energy: -0.635 local terms energy: -234.230195 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -48.040 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: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -604.399683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.399683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.399683 (E_RNA) where: Base-Base interactions energy: -381.291 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.038 local terms energy: -223.070252 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -39.421 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: 456 Temperature: 1.250000 Total energy: -533.683539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.683539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.683539 (E_RNA) where: Base-Base interactions energy: -307.604 where: short stacking energy: -142.056 Base-Backbone interact. energy: -1.326 local terms energy: -224.753946 where: bonds (distance) C4'-P energy: -58.883 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -285.476811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.476811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.476811 (E_RNA) where: Base-Base interactions energy: -98.848 where: short stacking energy: -91.094 Base-Backbone interact. energy: 0.964 local terms energy: -187.592419 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -55.840 flat angles C4'-P-C4' energy: -52.787 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -2.466 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: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -257.637898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.637898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.637898 (E_RNA) where: Base-Base interactions energy: -92.641 where: short stacking energy: -64.798 Base-Backbone interact. energy: 1.074 local terms energy: -166.070143 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -59.377 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: 10.956 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: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -966.411461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.411461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.411461 (E_RNA) where: Base-Base interactions energy: -657.663 where: short stacking energy: -299.811 Base-Backbone interact. energy: 0.496 local terms energy: -309.243683 where: bonds (distance) C4'-P energy: -57.655 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -66.268 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -85.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -905.739373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.739373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.739373 (E_RNA) where: Base-Base interactions energy: -608.534 where: short stacking energy: -259.823 Base-Backbone interact. energy: -1.473 local terms energy: -295.732269 where: bonds (distance) C4'-P energy: -55.919 bonds (distance) P-C4' energy: -60.491 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -43.339 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: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -825.823586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.823586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.823586 (E_RNA) where: Base-Base interactions energy: -540.424 where: short stacking energy: -247.152 Base-Backbone interact. energy: -0.180 local terms energy: -285.219135 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -68.734 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -70.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -786.844026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.844026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.844026 (E_RNA) where: Base-Base interactions energy: -524.278 where: short stacking energy: -199.186 Base-Backbone interact. energy: -2.835 local terms energy: -259.731441 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -45.850 tors. eta vs tors. theta energy: -53.137 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: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -698.106458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.106458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.106458 (E_RNA) where: Base-Base interactions energy: -449.774 where: short stacking energy: -227.467 Base-Backbone interact. energy: -0.561 local terms energy: -247.771618 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -58.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -680.847668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.847668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.847668 (E_RNA) where: Base-Base interactions energy: -444.569 where: short stacking energy: -225.562 Base-Backbone interact. energy: -0.038 local terms energy: -236.239887 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -59.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -586.906781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.906781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.906781 (E_RNA) where: Base-Base interactions energy: -374.452 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.756 local terms energy: -211.698439 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -542.470178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.470178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.470178 (E_RNA) where: Base-Base interactions energy: -337.821 where: short stacking energy: -155.447 Base-Backbone interact. energy: 0.592 local terms energy: -205.241447 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -35.453 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: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -269.186593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.186593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.186593 (E_RNA) where: Base-Base interactions energy: -102.300 where: short stacking energy: -82.254 Base-Backbone interact. energy: -1.368 local terms energy: -165.518054 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -240.839007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.839007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.839007 (E_RNA) where: Base-Base interactions energy: -92.995 where: short stacking energy: -78.392 Base-Backbone interact. energy: 0.470 local terms energy: -148.314375 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -963.215722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.215722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.215722 (E_RNA) where: Base-Base interactions energy: -649.453 where: short stacking energy: -292.293 Base-Backbone interact. energy: 0.330 local terms energy: -314.092735 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -58.961 flat angles C4'-P-C4' energy: -69.499 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -87.174 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: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -905.284960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.284960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.284960 (E_RNA) where: Base-Base interactions energy: -612.710 where: short stacking energy: -266.890 Base-Backbone interact. energy: -1.091 local terms energy: -291.483122 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -80.085 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: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -831.688429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.688429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.688429 (E_RNA) where: Base-Base interactions energy: -542.795 where: short stacking energy: -255.171 Base-Backbone interact. energy: -0.232 local terms energy: -288.661247 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -65.042 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -75.683 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: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -795.724782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.724782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.724782 (E_RNA) where: Base-Base interactions energy: -522.930 where: short stacking energy: -225.430 Base-Backbone interact. energy: -2.230 local terms energy: -270.564987 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -59.886 flat angles C4'-P-C4' energy: -60.909 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -67.394 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: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -692.221880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.221880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.221880 (E_RNA) where: Base-Base interactions energy: -449.229 where: short stacking energy: -224.533 Base-Backbone interact. energy: -1.801 local terms energy: -241.192209 where: bonds (distance) C4'-P energy: -54.937 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -53.556 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: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -701.547716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.547716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.547716 (E_RNA) where: Base-Base interactions energy: -447.405 where: short stacking energy: -215.314 Base-Backbone interact. energy: -1.469 local terms energy: -252.673480 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -61.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -600.671422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.671422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.671422 (E_RNA) where: Base-Base interactions energy: -383.219 where: short stacking energy: -181.291 Base-Backbone interact. energy: -1.160 local terms energy: -216.292324 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -561.698402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.698402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.698402 (E_RNA) where: Base-Base interactions energy: -346.950 where: short stacking energy: -161.823 Base-Backbone interact. energy: 2.304 local terms energy: -217.052549 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -255.675044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.675044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.675044 (E_RNA) where: Base-Base interactions energy: -93.832 where: short stacking energy: -93.045 Base-Backbone interact. energy: -0.186 local terms energy: -161.657253 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -3.518 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: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -257.140765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.140765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.140765 (E_RNA) where: Base-Base interactions energy: -93.792 where: short stacking energy: -78.018 Base-Backbone interact. energy: -1.114 local terms energy: -162.235215 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -943.782377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.782377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.782377 (E_RNA) where: Base-Base interactions energy: -639.464 where: short stacking energy: -280.600 Base-Backbone interact. energy: -0.329 local terms energy: -303.989474 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -67.665 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -85.004 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: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -922.582752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.582752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.582752 (E_RNA) where: Base-Base interactions energy: -621.419 where: short stacking energy: -267.530 Base-Backbone interact. energy: -1.959 local terms energy: -299.204806 where: bonds (distance) C4'-P energy: -55.276 bonds (distance) P-C4' energy: -65.184 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -44.805 tors. eta vs tors. theta energy: -76.244 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: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -832.591765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.591765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.591765 (E_RNA) where: Base-Base interactions energy: -540.570 where: short stacking energy: -245.226 Base-Backbone interact. energy: -0.736 local terms energy: -291.285757 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -63.587 flat angles C4'-P-C4' energy: -65.014 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -69.888 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -822.358125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.358125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.358125 (E_RNA) where: Base-Base interactions energy: -535.182 where: short stacking energy: -229.644 Base-Backbone interact. energy: -2.202 local terms energy: -284.974474 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -62.507 flat angles P-C4'-P energy: -48.542 tors. eta vs tors. theta energy: -65.611 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: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -712.179043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.179043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.179043 (E_RNA) where: Base-Base interactions energy: -459.347 where: short stacking energy: -226.262 Base-Backbone interact. energy: -0.318 local terms energy: -252.513288 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -56.534 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -715.343959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.343959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.343959 (E_RNA) where: Base-Base interactions energy: -478.018 where: short stacking energy: -216.394 Base-Backbone interact. energy: -0.642 local terms energy: -236.684089 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -55.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -592.982931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.982931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.982931 (E_RNA) where: Base-Base interactions energy: -371.213 where: short stacking energy: -185.173 Base-Backbone interact. energy: -2.392 local terms energy: -219.377820 where: bonds (distance) C4'-P energy: -56.026 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -574.582176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.582176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.582176 (E_RNA) where: Base-Base interactions energy: -374.436 where: short stacking energy: -178.448 Base-Backbone interact. energy: -0.504 local terms energy: -199.642499 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -33.724 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: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -261.010600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.010600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.010600 (E_RNA) where: Base-Base interactions energy: -97.682 where: short stacking energy: -70.636 Base-Backbone interact. energy: 2.226 local terms energy: -165.554974 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -28.281 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: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -232.703984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.703984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.703984 (E_RNA) where: Base-Base interactions energy: -67.151 where: short stacking energy: -54.246 Base-Backbone interact. energy: -0.651 local terms energy: -164.901792 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: 6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -968.332827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.332827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.332827 (E_RNA) where: Base-Base interactions energy: -646.415 where: short stacking energy: -298.163 Base-Backbone interact. energy: -0.438 local terms energy: -321.479523 where: bonds (distance) C4'-P energy: -61.031 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -68.372 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -85.606 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: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -911.995938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.995938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.995938 (E_RNA) where: Base-Base interactions energy: -618.045 where: short stacking energy: -255.084 Base-Backbone interact. energy: -0.029 local terms energy: -293.921765 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -62.558 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -74.722 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: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -821.889198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.889198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.889198 (E_RNA) where: Base-Base interactions energy: -521.395 where: short stacking energy: -239.054 Base-Backbone interact. energy: -0.377 local terms energy: -300.117769 where: bonds (distance) C4'-P energy: -57.963 bonds (distance) P-C4' energy: -58.491 flat angles C4'-P-C4' energy: -60.596 flat angles P-C4'-P energy: -45.721 tors. eta vs tors. theta energy: -77.346 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: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -762.310335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.310335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.310335 (E_RNA) where: Base-Base interactions energy: -516.463 where: short stacking energy: -214.143 Base-Backbone interact. energy: -0.962 local terms energy: -244.885228 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -61.752 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -51.554 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -715.283024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.283024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.283024 (E_RNA) where: Base-Base interactions energy: -464.209 where: short stacking energy: -213.622 Base-Backbone interact. energy: -0.647 local terms energy: -250.427363 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -62.433 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: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -696.404004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.404004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.404004 (E_RNA) where: Base-Base interactions energy: -459.924 where: short stacking energy: -207.521 Base-Backbone interact. energy: -0.534 local terms energy: -235.945966 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -626.784648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.784648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.784648 (E_RNA) where: Base-Base interactions energy: -394.403 where: short stacking energy: -183.898 Base-Backbone interact. energy: -0.021 local terms energy: -232.360048 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -57.542 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -43.622 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: 460 Temperature: 1.250000 Total energy: -556.308158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.308158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.308158 (E_RNA) where: Base-Base interactions energy: -335.113 where: short stacking energy: -144.973 Base-Backbone interact. energy: -0.844 local terms energy: -220.350426 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -252.324963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.324963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.324963 (E_RNA) where: Base-Base interactions energy: -79.852 where: short stacking energy: -71.660 Base-Backbone interact. energy: 1.779 local terms energy: -174.251924 where: bonds (distance) C4'-P energy: -61.076 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -238.968409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.968409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.968409 (E_RNA) where: Base-Base interactions energy: -96.078 where: short stacking energy: -71.101 Base-Backbone interact. energy: 0.004 local terms energy: -142.894769 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: 12.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -958.755004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.755004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.755004 (E_RNA) where: Base-Base interactions energy: -640.967 where: short stacking energy: -287.418 Base-Backbone interact. energy: 1.462 local terms energy: -319.250135 where: bonds (distance) C4'-P energy: -59.054 bonds (distance) P-C4' energy: -60.609 flat angles C4'-P-C4' energy: -67.655 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -85.820 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: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -914.727979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.727979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.727979 (E_RNA) where: Base-Base interactions energy: -612.852 where: short stacking energy: -263.155 Base-Backbone interact. energy: -1.574 local terms energy: -300.302010 where: bonds (distance) C4'-P energy: -62.113 bonds (distance) P-C4' energy: -61.959 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -76.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -844.763260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.763260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.763260 (E_RNA) where: Base-Base interactions energy: -557.937 where: short stacking energy: -253.772 Base-Backbone interact. energy: -1.578 local terms energy: -285.248041 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -78.483 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: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -795.985364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.985364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.985364 (E_RNA) where: Base-Base interactions energy: -537.259 where: short stacking energy: -218.401 Base-Backbone interact. energy: 0.708 local terms energy: -259.433608 where: bonds (distance) C4'-P energy: -62.235 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -58.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -744.974501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.974501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.974501 (E_RNA) where: Base-Base interactions energy: -487.285 where: short stacking energy: -252.290 Base-Backbone interact. energy: -0.065 local terms energy: -257.625329 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -26.372 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: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -690.131492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.131492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.131492 (E_RNA) where: Base-Base interactions energy: -447.241 where: short stacking energy: -213.695 Base-Backbone interact. energy: 3.287 local terms energy: -246.177781 where: bonds (distance) C4'-P energy: -53.055 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -47.127 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: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -585.895993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.895993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.895993 (E_RNA) where: Base-Base interactions energy: -366.673 where: short stacking energy: -173.777 Base-Backbone interact. energy: -0.041 local terms energy: -219.182565 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -38.333 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: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -547.288067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.288067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.288067 (E_RNA) where: Base-Base interactions energy: -339.672 where: short stacking energy: -154.708 Base-Backbone interact. energy: 1.272 local terms energy: -208.888777 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -21.951 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: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -310.640672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.640672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.640672 (E_RNA) where: Base-Base interactions energy: -132.638 where: short stacking energy: -97.760 Base-Backbone interact. energy: 0.068 local terms energy: -178.071274 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -8.007 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: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -253.843121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.843121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.843121 (E_RNA) where: Base-Base interactions energy: -94.503 where: short stacking energy: -89.050 Base-Backbone interact. energy: 0.498 local terms energy: -159.838570 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -6.261 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: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -938.281146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.281146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.281146 (E_RNA) where: Base-Base interactions energy: -625.529 where: short stacking energy: -284.481 Base-Backbone interact. energy: 0.080 local terms energy: -312.832248 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -63.744 flat angles C4'-P-C4' energy: -68.224 flat angles P-C4'-P energy: -43.342 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: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -920.789305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.789305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.789305 (E_RNA) where: Base-Base interactions energy: -608.446 where: short stacking energy: -264.621 Base-Backbone interact. energy: -0.931 local terms energy: -311.412273 where: bonds (distance) C4'-P energy: -58.647 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -65.035 flat angles P-C4'-P energy: -48.435 tors. eta vs tors. theta energy: -79.631 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: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -852.261230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.261230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.261230 (E_RNA) where: Base-Base interactions energy: -554.565 where: short stacking energy: -253.381 Base-Backbone interact. energy: -0.692 local terms energy: -297.004560 where: bonds (distance) C4'-P energy: -54.505 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -81.264 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: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -817.968942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.968942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.968942 (E_RNA) where: Base-Base interactions energy: -549.291 where: short stacking energy: -233.197 Base-Backbone interact. energy: -1.222 local terms energy: -267.455676 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -62.756 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -63.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -730.677773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.677773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.677773 (E_RNA) where: Base-Base interactions energy: -478.954 where: short stacking energy: -250.609 Base-Backbone interact. energy: 0.422 local terms energy: -252.146198 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -74.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -684.921879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.921879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.921879 (E_RNA) where: Base-Base interactions energy: -447.546 where: short stacking energy: -228.689 Base-Backbone interact. energy: 0.176 local terms energy: -237.552559 where: bonds (distance) C4'-P energy: -49.768 bonds (distance) P-C4' energy: -55.007 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -600.545233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.545233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.545233 (E_RNA) where: Base-Base interactions energy: -363.399 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.615 local terms energy: -236.531339 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -62.742 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -530.306753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.306753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.306753 (E_RNA) where: Base-Base interactions energy: -339.050 where: short stacking energy: -152.636 Base-Backbone interact. energy: -0.490 local terms energy: -190.766330 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -33.615 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: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -255.433170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.433170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.433170 (E_RNA) where: Base-Base interactions energy: -84.885 where: short stacking energy: -77.456 Base-Backbone interact. energy: 0.016 local terms energy: -170.564756 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: 15.805 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -237.067224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.067224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.067224 (E_RNA) where: Base-Base interactions energy: -88.898 where: short stacking energy: -62.811 Base-Backbone interact. energy: -0.961 local terms energy: -147.207235 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: 3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -939.212370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.212370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.212370 (E_RNA) where: Base-Base interactions energy: -627.432 where: short stacking energy: -285.681 Base-Backbone interact. energy: -0.921 local terms energy: -310.859083 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -58.644 flat angles C4'-P-C4' energy: -70.578 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -87.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -899.980662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.980662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.980662 (E_RNA) where: Base-Base interactions energy: -614.366 where: short stacking energy: -269.228 Base-Backbone interact. energy: -2.203 local terms energy: -283.411343 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -64.689 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -77.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -838.969528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.969528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.969528 (E_RNA) where: Base-Base interactions energy: -568.157 where: short stacking energy: -266.374 Base-Backbone interact. energy: -0.081 local terms energy: -270.731731 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -80.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -793.000792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.000792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.000792 (E_RNA) where: Base-Base interactions energy: -525.111 where: short stacking energy: -233.600 Base-Backbone interact. energy: -1.413 local terms energy: -266.477181 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -64.328 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: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -734.958415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.958415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.958415 (E_RNA) where: Base-Base interactions energy: -483.684 where: short stacking energy: -224.220 Base-Backbone interact. energy: -1.225 local terms energy: -250.049158 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -64.816 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: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -692.610890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.610890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.610890 (E_RNA) where: Base-Base interactions energy: -447.387 where: short stacking energy: -203.728 Base-Backbone interact. energy: -0.517 local terms energy: -244.707044 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -588.289404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.289404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.289404 (E_RNA) where: Base-Base interactions energy: -369.917 where: short stacking energy: -167.317 Base-Backbone interact. energy: 3.911 local terms energy: -222.283208 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -37.916 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: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -470.845230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.845230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.845230 (E_RNA) where: Base-Base interactions energy: -268.073 where: short stacking energy: -135.168 Base-Backbone interact. energy: -0.659 local terms energy: -202.114097 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -57.427 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -245.764365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.764365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.764365 (E_RNA) where: Base-Base interactions energy: -83.209 where: short stacking energy: -75.940 Base-Backbone interact. energy: 1.576 local terms energy: -164.131082 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -20.864 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: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -258.165519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.165519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.165519 (E_RNA) where: Base-Base interactions energy: -88.621 where: short stacking energy: -78.110 Base-Backbone interact. energy: 1.461 local terms energy: -171.005345 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: 3.292 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: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -920.724019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.724019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.724019 (E_RNA) where: Base-Base interactions energy: -622.059 where: short stacking energy: -271.977 Base-Backbone interact. energy: -1.023 local terms energy: -297.641578 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -64.963 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -77.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -930.148999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.148999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.148999 (E_RNA) where: Base-Base interactions energy: -629.479 where: short stacking energy: -266.946 Base-Backbone interact. energy: -2.556 local terms energy: -298.113493 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -47.962 tors. eta vs tors. theta energy: -82.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -864.156027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.156027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.156027 (E_RNA) where: Base-Base interactions energy: -572.153 where: short stacking energy: -249.237 Base-Backbone interact. energy: -0.421 local terms energy: -291.581945 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -69.378 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -76.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -813.329031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.329031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.329031 (E_RNA) where: Base-Base interactions energy: -529.109 where: short stacking energy: -252.993 Base-Backbone interact. energy: -1.436 local terms energy: -282.784256 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -61.853 flat angles C4'-P-C4' energy: -67.098 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -70.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -740.336663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.336663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.336663 (E_RNA) where: Base-Base interactions energy: -481.711 where: short stacking energy: -233.856 Base-Backbone interact. energy: -0.629 local terms energy: -257.996907 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -57.081 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: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -749.118205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.118205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.118205 (E_RNA) where: Base-Base interactions energy: -494.419 where: short stacking energy: -224.490 Base-Backbone interact. energy: -1.148 local terms energy: -253.551048 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -61.370 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -57.299 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: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -588.954636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.954636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.954636 (E_RNA) where: Base-Base interactions energy: -361.133 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.698 local terms energy: -227.123397 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -34.458 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: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -481.956735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.956735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.956735 (E_RNA) where: Base-Base interactions energy: -290.410 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.970 local terms energy: -190.577381 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -266.177630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.177630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.177630 (E_RNA) where: Base-Base interactions energy: -85.246 where: short stacking energy: -80.379 Base-Backbone interact. energy: 1.472 local terms energy: -182.403474 where: bonds (distance) C4'-P energy: -57.211 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: 0.386 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: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -244.649892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.649892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.649892 (E_RNA) where: Base-Base interactions energy: -94.776 where: short stacking energy: -60.284 Base-Backbone interact. energy: 1.832 local terms energy: -151.706104 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -1.707 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: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -944.510731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.510731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.510731 (E_RNA) where: Base-Base interactions energy: -641.162 where: short stacking energy: -279.008 Base-Backbone interact. energy: 0.239 local terms energy: -303.587806 where: bonds (distance) C4'-P energy: -60.114 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -67.772 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -81.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -922.343114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.343114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.343114 (E_RNA) where: Base-Base interactions energy: -623.428 where: short stacking energy: -268.717 Base-Backbone interact. energy: -1.546 local terms energy: -297.369194 where: bonds (distance) C4'-P energy: -59.293 bonds (distance) P-C4' energy: -59.338 flat angles C4'-P-C4' energy: -59.129 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -83.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -835.125492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.125492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.125492 (E_RNA) where: Base-Base interactions energy: -537.734 where: short stacking energy: -271.214 Base-Backbone interact. energy: -0.381 local terms energy: -297.010465 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -56.777 flat angles C4'-P-C4' energy: -70.163 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -78.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -769.084679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.084679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.084679 (E_RNA) where: Base-Base interactions energy: -499.066 where: short stacking energy: -247.612 Base-Backbone interact. energy: -1.001 local terms energy: -269.017651 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -69.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -785.836966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.836966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.836966 (E_RNA) where: Base-Base interactions energy: -512.861 where: short stacking energy: -230.627 Base-Backbone interact. energy: -0.761 local terms energy: -272.215066 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -49.215 tors. eta vs tors. theta energy: -63.729 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: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -714.062806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.062806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.062806 (E_RNA) where: Base-Base interactions energy: -457.870 where: short stacking energy: -207.218 Base-Backbone interact. energy: -1.666 local terms energy: -254.527202 where: bonds (distance) C4'-P energy: -54.082 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -66.390 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: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -626.331361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.331361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.331361 (E_RNA) where: Base-Base interactions energy: -391.942 where: short stacking energy: -189.210 Base-Backbone interact. energy: 1.001 local terms energy: -235.390650 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: -53.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -425.758604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.758604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.758604 (E_RNA) where: Base-Base interactions energy: -230.805 where: short stacking energy: -133.718 Base-Backbone interact. energy: 0.636 local terms energy: -195.589742 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -13.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -256.262385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.262385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.262385 (E_RNA) where: Base-Base interactions energy: -82.539 where: short stacking energy: -77.067 Base-Backbone interact. energy: 0.588 local terms energy: -174.311580 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -2.682 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: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -232.881352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.881352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.881352 (E_RNA) where: Base-Base interactions energy: -74.929 where: short stacking energy: -61.026 Base-Backbone interact. energy: -0.915 local terms energy: -157.036482 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: 14.972 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: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -932.819060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.819060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.819060 (E_RNA) where: Base-Base interactions energy: -636.159 where: short stacking energy: -287.898 Base-Backbone interact. energy: -1.240 local terms energy: -295.419934 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -65.697 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -80.298 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: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -901.564292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.564292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.564292 (E_RNA) where: Base-Base interactions energy: -602.816 where: short stacking energy: -239.715 Base-Backbone interact. energy: -3.977 local terms energy: -294.771129 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -43.444 tors. eta vs tors. theta energy: -74.870 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: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -826.136272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.136272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.136272 (E_RNA) where: Base-Base interactions energy: -539.639 where: short stacking energy: -250.668 Base-Backbone interact. energy: 0.429 local terms energy: -286.927025 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -77.584 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: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -768.425502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.425502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.425502 (E_RNA) where: Base-Base interactions energy: -493.537 where: short stacking energy: -238.488 Base-Backbone interact. energy: -0.852 local terms energy: -274.035900 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -69.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -700.829403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.829403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.829403 (E_RNA) where: Base-Base interactions energy: -465.355 where: short stacking energy: -201.377 Base-Backbone interact. energy: -0.456 local terms energy: -235.018326 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -63.341 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -38.426 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -740.089889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.089889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.089889 (E_RNA) where: Base-Base interactions energy: -486.572 where: short stacking energy: -211.503 Base-Backbone interact. energy: -0.491 local terms energy: -253.026203 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -68.034 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -53.400 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: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -595.662479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.662479 (E_RNA) where: Base-Base interactions energy: -368.711 where: short stacking energy: -156.346 Base-Backbone interact. energy: -1.094 local terms energy: -225.857745 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -401.813712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.813712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.813712 (E_RNA) where: Base-Base interactions energy: -201.933 where: short stacking energy: -113.991 Base-Backbone interact. energy: -1.232 local terms energy: -198.648709 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -10.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -269.246995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.246995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.246995 (E_RNA) where: Base-Base interactions energy: -85.860 where: short stacking energy: -76.804 Base-Backbone interact. energy: 0.152 local terms energy: -183.539009 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -7.098 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: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -238.722828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.722828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.722828 (E_RNA) where: Base-Base interactions energy: -100.153 where: short stacking energy: -92.575 Base-Backbone interact. energy: 0.234 local terms energy: -138.803933 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: 1.642 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: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -932.312501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.312501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.312501 (E_RNA) where: Base-Base interactions energy: -627.929 where: short stacking energy: -275.187 Base-Backbone interact. energy: -0.352 local terms energy: -304.031377 where: bonds (distance) C4'-P energy: -55.643 bonds (distance) P-C4' energy: -60.373 flat angles C4'-P-C4' energy: -61.195 flat angles P-C4'-P energy: -47.763 tors. eta vs tors. theta energy: -79.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -945.726830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.726830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.726830 (E_RNA) where: Base-Base interactions energy: -640.029 where: short stacking energy: -258.881 Base-Backbone interact. energy: -1.242 local terms energy: -304.456697 where: bonds (distance) C4'-P energy: -55.600 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -65.238 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -82.506 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: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -813.106297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.106297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.106297 (E_RNA) where: Base-Base interactions energy: -527.494 where: short stacking energy: -236.643 Base-Backbone interact. energy: -0.595 local terms energy: -285.017400 where: bonds (distance) C4'-P energy: -59.439 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -69.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -827.926050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.926050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.926050 (E_RNA) where: Base-Base interactions energy: -551.479 where: short stacking energy: -240.026 Base-Backbone interact. energy: -0.264 local terms energy: -276.183626 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -74.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -708.635786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.635786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.635786 (E_RNA) where: Base-Base interactions energy: -450.003 where: short stacking energy: -214.583 Base-Backbone interact. energy: -1.042 local terms energy: -257.591314 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -60.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -712.739945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.739945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.739945 (E_RNA) where: Base-Base interactions energy: -476.530 where: short stacking energy: -225.731 Base-Backbone interact. energy: -0.106 local terms energy: -236.103871 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -59.933 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: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -595.445594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.445594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.445594 (E_RNA) where: Base-Base interactions energy: -367.833 where: short stacking energy: -177.175 Base-Backbone interact. energy: -1.095 local terms energy: -226.517534 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -41.710 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: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -400.573580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.573580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.573580 (E_RNA) where: Base-Base interactions energy: -202.028 where: short stacking energy: -113.416 Base-Backbone interact. energy: -0.064 local terms energy: -198.480712 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -15.362 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: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -257.491215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.491215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.491215 (E_RNA) where: Base-Base interactions energy: -107.888 where: short stacking energy: -91.981 Base-Backbone interact. energy: 0.788 local terms energy: -150.390700 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -0.777 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: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -246.442378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.442378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.442378 (E_RNA) where: Base-Base interactions energy: -78.200 where: short stacking energy: -68.904 Base-Backbone interact. energy: -0.522 local terms energy: -167.719649 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -944.277734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.277734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.277734 (E_RNA) where: Base-Base interactions energy: -637.558 where: short stacking energy: -274.758 Base-Backbone interact. energy: -1.872 local terms energy: -304.847575 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -60.852 flat angles C4'-P-C4' energy: -67.850 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -85.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -920.334686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.334686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.334686 (E_RNA) where: Base-Base interactions energy: -613.411 where: short stacking energy: -264.370 Base-Backbone interact. energy: -1.473 local terms energy: -305.450232 where: bonds (distance) C4'-P energy: -54.808 bonds (distance) P-C4' energy: -60.457 flat angles C4'-P-C4' energy: -66.799 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -81.635 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: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -872.843818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.843818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.843818 (E_RNA) where: Base-Base interactions energy: -576.604 where: short stacking energy: -260.937 Base-Backbone interact. energy: -0.840 local terms energy: -295.400097 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -62.008 flat angles P-C4'-P energy: -48.508 tors. eta vs tors. theta energy: -83.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -803.604819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.604819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.604819 (E_RNA) where: Base-Base interactions energy: -507.837 where: short stacking energy: -237.909 Base-Backbone interact. energy: -0.667 local terms energy: -295.100556 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -74.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -806.072216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.072216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.072216 (E_RNA) where: Base-Base interactions energy: -530.301 where: short stacking energy: -257.162 Base-Backbone interact. energy: 0.066 local terms energy: -275.837240 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -77.034 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: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -718.095060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.095060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.095060 (E_RNA) where: Base-Base interactions energy: -456.389 where: short stacking energy: -215.175 Base-Backbone interact. energy: 0.433 local terms energy: -262.138964 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -62.315 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: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -567.724302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.724302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.724302 (E_RNA) where: Base-Base interactions energy: -341.614 where: short stacking energy: -172.396 Base-Backbone interact. energy: -0.373 local terms energy: -225.736536 where: bonds (distance) C4'-P energy: -62.089 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -55.003 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -408.857272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.857272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.857272 (E_RNA) where: Base-Base interactions energy: -233.335 where: short stacking energy: -120.925 Base-Backbone interact. energy: 1.296 local terms energy: -176.818484 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -252.056187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.056187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.056187 (E_RNA) where: Base-Base interactions energy: -93.337 where: short stacking energy: -66.560 Base-Backbone interact. energy: 9.838 local terms energy: -168.556465 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -250.973330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.973330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.973330 (E_RNA) where: Base-Base interactions energy: -94.399 where: short stacking energy: -62.821 Base-Backbone interact. energy: -0.593 local terms energy: -155.981573 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: 0.019 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: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -957.185381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.185381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.185381 (E_RNA) where: Base-Base interactions energy: -651.339 where: short stacking energy: -277.610 Base-Backbone interact. energy: -1.933 local terms energy: -303.913131 where: bonds (distance) C4'-P energy: -55.720 bonds (distance) P-C4' energy: -58.983 flat angles C4'-P-C4' energy: -66.382 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -81.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -898.616627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.616627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.616627 (E_RNA) where: Base-Base interactions energy: -596.889 where: short stacking energy: -280.140 Base-Backbone interact. energy: -0.166 local terms energy: -301.562029 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -63.946 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -78.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -855.907393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.907393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.907393 (E_RNA) where: Base-Base interactions energy: -573.890 where: short stacking energy: -264.462 Base-Backbone interact. energy: -0.970 local terms energy: -281.047012 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -82.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -809.147702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.147702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.147702 (E_RNA) where: Base-Base interactions energy: -540.329 where: short stacking energy: -240.491 Base-Backbone interact. energy: -2.125 local terms energy: -266.693122 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -58.088 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -57.946 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: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -782.653213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.653213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.653213 (E_RNA) where: Base-Base interactions energy: -516.566 where: short stacking energy: -252.545 Base-Backbone interact. energy: -0.457 local terms energy: -265.630548 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -68.603 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: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -730.639442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.639442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.639442 (E_RNA) where: Base-Base interactions energy: -481.520 where: short stacking energy: -219.762 Base-Backbone interact. energy: -1.363 local terms energy: -247.756128 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -63.072 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: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -549.986184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.986184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.986184 (E_RNA) where: Base-Base interactions energy: -324.700 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.611 local terms energy: -224.674476 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -41.818 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: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -404.723456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.723456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.723456 (E_RNA) where: Base-Base interactions energy: -201.593 where: short stacking energy: -128.712 Base-Backbone interact. energy: -0.382 local terms energy: -202.748682 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -28.366 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: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -265.062638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.062638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.062638 (E_RNA) where: Base-Base interactions energy: -94.943 where: short stacking energy: -83.887 Base-Backbone interact. energy: -0.648 local terms energy: -169.471283 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -248.603341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.603341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.603341 (E_RNA) where: Base-Base interactions energy: -82.128 where: short stacking energy: -77.395 Base-Backbone interact. energy: 4.802 local terms energy: -171.277007 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -57.428 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: 0.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -941.102093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.102093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.102093 (E_RNA) where: Base-Base interactions energy: -627.936 where: short stacking energy: -263.435 Base-Backbone interact. energy: -1.710 local terms energy: -311.456514 where: bonds (distance) C4'-P energy: -61.899 bonds (distance) P-C4' energy: -61.884 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -83.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -916.932393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.932393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.932393 (E_RNA) where: Base-Base interactions energy: -618.410 where: short stacking energy: -292.696 Base-Backbone interact. energy: -0.010 local terms energy: -298.513301 where: bonds (distance) C4'-P energy: -61.810 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -40.800 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: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -857.335073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.335073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.335073 (E_RNA) where: Base-Base interactions energy: -545.627 where: short stacking energy: -260.089 Base-Backbone interact. energy: -0.239 local terms energy: -311.469076 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -67.048 flat angles P-C4'-P energy: -47.673 tors. eta vs tors. theta energy: -85.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -851.571380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.571380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.571380 (E_RNA) where: Base-Base interactions energy: -581.418 where: short stacking energy: -252.030 Base-Backbone interact. energy: 0.634 local terms energy: -270.787519 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -71.125 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: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -756.712996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.712996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.712996 (E_RNA) where: Base-Base interactions energy: -484.774 where: short stacking energy: -212.149 Base-Backbone interact. energy: -0.658 local terms energy: -271.281219 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -65.321 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: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -712.091659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.091659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.091659 (E_RNA) where: Base-Base interactions energy: -471.818 where: short stacking energy: -215.720 Base-Backbone interact. energy: 1.830 local terms energy: -242.103872 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -52.269 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: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -560.700865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.700865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.700865 (E_RNA) where: Base-Base interactions energy: -334.676 where: short stacking energy: -165.632 Base-Backbone interact. energy: -1.117 local terms energy: -224.907070 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -37.117 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: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -409.314200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.314200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.314200 (E_RNA) where: Base-Base interactions energy: -220.244 where: short stacking energy: -126.231 Base-Backbone interact. energy: -0.441 local terms energy: -188.629772 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -260.561784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.561784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.561784 (E_RNA) where: Base-Base interactions energy: -86.814 where: short stacking energy: -78.026 Base-Backbone interact. energy: 4.419 local terms energy: -178.166289 where: bonds (distance) C4'-P energy: -58.983 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: 0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -241.510983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.510983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.510983 (E_RNA) where: Base-Base interactions energy: -94.616 where: short stacking energy: -67.690 Base-Backbone interact. energy: -1.122 local terms energy: -145.772572 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: 13.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -950.714860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.714860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.714860 (E_RNA) where: Base-Base interactions energy: -638.317 where: short stacking energy: -262.609 Base-Backbone interact. energy: -1.748 local terms energy: -310.650255 where: bonds (distance) C4'-P energy: -58.083 bonds (distance) P-C4' energy: -60.098 flat angles C4'-P-C4' energy: -63.352 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -82.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -940.431418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.431418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.431418 (E_RNA) where: Base-Base interactions energy: -639.644 where: short stacking energy: -284.930 Base-Backbone interact. energy: -0.885 local terms energy: -299.902406 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -62.388 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -83.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -813.119177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.119177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.119177 (E_RNA) where: Base-Base interactions energy: -540.784 where: short stacking energy: -246.492 Base-Backbone interact. energy: -1.263 local terms energy: -271.071884 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -56.246 flat angles C4'-P-C4' energy: -66.219 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -65.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -829.765733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.765733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.765733 (E_RNA) where: Base-Base interactions energy: -561.579 where: short stacking energy: -237.756 Base-Backbone interact. energy: -0.329 local terms energy: -267.857669 where: bonds (distance) C4'-P energy: -50.628 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -68.206 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: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -721.748858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.748858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.748858 (E_RNA) where: Base-Base interactions energy: -466.643 where: short stacking energy: -220.596 Base-Backbone interact. energy: -1.583 local terms energy: -253.522860 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -59.238 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -57.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -693.565594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.565594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.565594 (E_RNA) where: Base-Base interactions energy: -460.119 where: short stacking energy: -215.694 Base-Backbone interact. energy: -0.622 local terms energy: -232.824441 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -44.305 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: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -550.563602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.563602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.563602 (E_RNA) where: Base-Base interactions energy: -332.125 where: short stacking energy: -140.001 Base-Backbone interact. energy: -1.375 local terms energy: -217.064011 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -30.359 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: 471 Temperature: 1.250000 Total energy: -400.713866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.713866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.713866 (E_RNA) where: Base-Base interactions energy: -198.193 where: short stacking energy: -117.631 Base-Backbone interact. energy: 1.745 local terms energy: -204.266174 where: bonds (distance) C4'-P energy: -56.976 bonds (distance) P-C4' energy: -61.874 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -270.685664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.685664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.685664 (E_RNA) where: Base-Base interactions energy: -103.716 where: short stacking energy: -78.713 Base-Backbone interact. energy: -0.961 local terms energy: -166.008814 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: 2.199 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: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -237.601966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.601966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.601966 (E_RNA) where: Base-Base interactions energy: -95.922 where: short stacking energy: -72.956 Base-Backbone interact. energy: -0.621 local terms energy: -141.058950 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: 11.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -944.833422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.833422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.833422 (E_RNA) where: Base-Base interactions energy: -634.404 where: short stacking energy: -289.485 Base-Backbone interact. energy: -1.571 local terms energy: -308.858473 where: bonds (distance) C4'-P energy: -57.133 bonds (distance) P-C4' energy: -60.448 flat angles C4'-P-C4' energy: -63.905 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -79.830 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: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -933.092478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.092478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.092478 (E_RNA) where: Base-Base interactions energy: -617.662 where: short stacking energy: -275.417 Base-Backbone interact. energy: -1.304 local terms energy: -314.125924 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -63.230 flat angles P-C4'-P energy: -49.917 tors. eta vs tors. theta energy: -83.290 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: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -858.998392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.998392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.998392 (E_RNA) where: Base-Base interactions energy: -581.123 where: short stacking energy: -241.306 Base-Backbone interact. energy: -1.526 local terms energy: -276.349404 where: bonds (distance) C4'-P energy: -61.094 bonds (distance) P-C4' energy: -59.627 flat angles C4'-P-C4' energy: -57.026 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -772.902660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.902660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.902660 (E_RNA) where: Base-Base interactions energy: -498.125 where: short stacking energy: -213.282 Base-Backbone interact. energy: -0.562 local terms energy: -274.215720 where: bonds (distance) C4'-P energy: -57.353 bonds (distance) P-C4' energy: -61.378 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -732.397015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.397015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.397015 (E_RNA) where: Base-Base interactions energy: -474.895 where: short stacking energy: -222.351 Base-Backbone interact. energy: -0.711 local terms energy: -256.791315 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -60.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -678.716863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.716863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.716863 (E_RNA) where: Base-Base interactions energy: -454.320 where: short stacking energy: -202.499 Base-Backbone interact. energy: -1.222 local terms energy: -223.175080 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -53.856 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -46.447 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: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -567.547713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.547713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.547713 (E_RNA) where: Base-Base interactions energy: -334.283 where: short stacking energy: -169.548 Base-Backbone interact. energy: 0.971 local terms energy: -234.235798 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -68.069 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -394.819811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.819811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.819811 (E_RNA) where: Base-Base interactions energy: -205.453 where: short stacking energy: -108.332 Base-Backbone interact. energy: -0.794 local terms energy: -188.572042 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -11.024 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: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -276.826468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.826468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.826468 (E_RNA) where: Base-Base interactions energy: -97.112 where: short stacking energy: -72.664 Base-Backbone interact. energy: 0.402 local terms energy: -180.116093 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -63.152 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -236.384344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.384344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.384344 (E_RNA) where: Base-Base interactions energy: -83.509 where: short stacking energy: -79.614 Base-Backbone interact. energy: 3.470 local terms energy: -156.345576 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: 2.975 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: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -944.613077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.613077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.613077 (E_RNA) where: Base-Base interactions energy: -655.144 where: short stacking energy: -292.946 Base-Backbone interact. energy: 0.311 local terms energy: -289.779743 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -57.975 flat angles P-C4'-P energy: -41.150 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: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -931.192703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.192703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.192703 (E_RNA) where: Base-Base interactions energy: -615.666 where: short stacking energy: -269.881 Base-Backbone interact. energy: -2.152 local terms energy: -313.375250 where: bonds (distance) C4'-P energy: -66.623 bonds (distance) P-C4' energy: -60.067 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -82.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -857.086243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.086243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.086243 (E_RNA) where: Base-Base interactions energy: -568.860 where: short stacking energy: -258.613 Base-Backbone interact. energy: -1.543 local terms energy: -286.682649 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -66.035 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -70.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -810.986865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.986865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.986865 (E_RNA) where: Base-Base interactions energy: -550.146 where: short stacking energy: -254.827 Base-Backbone interact. energy: 0.351 local terms energy: -261.191371 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -64.109 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -64.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -745.705285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.705285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.705285 (E_RNA) where: Base-Base interactions energy: -488.147 where: short stacking energy: -219.372 Base-Backbone interact. energy: -0.202 local terms energy: -257.355641 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -57.788 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: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -719.480950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.480950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.480950 (E_RNA) where: Base-Base interactions energy: -485.699 where: short stacking energy: -221.221 Base-Backbone interact. energy: -2.712 local terms energy: -231.070346 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -565.145495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.145495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.145495 (E_RNA) where: Base-Base interactions energy: -336.042 where: short stacking energy: -160.364 Base-Backbone interact. energy: -1.155 local terms energy: -227.948632 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -58.510 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -449.024396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.024396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.024396 (E_RNA) where: Base-Base interactions energy: -254.995 where: short stacking energy: -130.953 Base-Backbone interact. energy: 2.523 local terms energy: -196.552912 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -283.672502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.672502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.672502 (E_RNA) where: Base-Base interactions energy: -122.012 where: short stacking energy: -76.490 Base-Backbone interact. energy: 1.933 local terms energy: -163.593400 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: 1.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -239.571383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.571383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.571383 (E_RNA) where: Base-Base interactions energy: -76.127 where: short stacking energy: -65.729 Base-Backbone interact. energy: 0.429 local terms energy: -163.873100 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -0.987 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: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -945.141093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.141093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.141093 (E_RNA) where: Base-Base interactions energy: -622.451 where: short stacking energy: -288.823 Base-Backbone interact. energy: 0.186 local terms energy: -322.875675 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -62.181 flat angles C4'-P-C4' energy: -68.243 flat angles P-C4'-P energy: -52.852 tors. eta vs tors. theta energy: -86.755 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: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -924.233151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.233151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.233151 (E_RNA) where: Base-Base interactions energy: -633.246 where: short stacking energy: -284.871 Base-Backbone interact. energy: -0.089 local terms energy: -290.898554 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -61.613 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -80.252 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: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -866.751817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.751817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.751817 (E_RNA) where: Base-Base interactions energy: -584.542 where: short stacking energy: -249.526 Base-Backbone interact. energy: -1.919 local terms energy: -280.290616 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -66.794 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -67.429 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: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -815.276544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.276544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.276544 (E_RNA) where: Base-Base interactions energy: -535.634 where: short stacking energy: -233.645 Base-Backbone interact. energy: -1.064 local terms energy: -278.577920 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -64.968 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -71.370 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: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -770.513761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.513761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.513761 (E_RNA) where: Base-Base interactions energy: -499.273 where: short stacking energy: -218.085 Base-Backbone interact. energy: -1.013 local terms energy: -270.227975 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -46.041 tors. eta vs tors. theta energy: -62.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -697.190887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.190887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.190887 (E_RNA) where: Base-Base interactions energy: -452.148 where: short stacking energy: -205.649 Base-Backbone interact. energy: 1.082 local terms energy: -246.125473 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -55.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -541.134825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.134825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.134825 (E_RNA) where: Base-Base interactions energy: -311.539 where: short stacking energy: -163.258 Base-Backbone interact. energy: -2.063 local terms energy: -227.532002 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -46.084 tors. eta vs tors. theta energy: -37.071 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: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -452.505128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.505128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.505128 (E_RNA) where: Base-Base interactions energy: -251.440 where: short stacking energy: -136.259 Base-Backbone interact. energy: -0.288 local terms energy: -200.777838 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -254.518168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.518168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.518168 (E_RNA) where: Base-Base interactions energy: -74.668 where: short stacking energy: -66.381 Base-Backbone interact. energy: 0.541 local terms energy: -180.391296 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -234.488384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.488384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.488384 (E_RNA) where: Base-Base interactions energy: -83.398 where: short stacking energy: -68.396 Base-Backbone interact. energy: 0.103 local terms energy: -151.192988 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: 12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -971.205344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.205344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.205344 (E_RNA) where: Base-Base interactions energy: -659.818 where: short stacking energy: -272.609 Base-Backbone interact. energy: -2.735 local terms energy: -308.652162 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -45.801 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: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -910.005605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.005605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.005605 (E_RNA) where: Base-Base interactions energy: -601.210 where: short stacking energy: -253.522 Base-Backbone interact. energy: -0.103 local terms energy: -308.692390 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -65.570 flat angles C4'-P-C4' energy: -63.761 flat angles P-C4'-P energy: -47.874 tors. eta vs tors. theta energy: -75.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -853.969067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.969067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.969067 (E_RNA) where: Base-Base interactions energy: -571.431 where: short stacking energy: -244.609 Base-Backbone interact. energy: -3.100 local terms energy: -279.438347 where: bonds (distance) C4'-P energy: -53.186 bonds (distance) P-C4' energy: -57.327 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -71.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -808.469321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.469321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.469321 (E_RNA) where: Base-Base interactions energy: -548.872 where: short stacking energy: -250.990 Base-Backbone interact. energy: -0.534 local terms energy: -259.063413 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -71.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -792.892918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.892918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.892918 (E_RNA) where: Base-Base interactions energy: -532.460 where: short stacking energy: -238.461 Base-Backbone interact. energy: -2.040 local terms energy: -258.392361 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -50.726 tors. eta vs tors. theta energy: -65.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -711.067570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.067570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.067570 (E_RNA) where: Base-Base interactions energy: -481.602 where: short stacking energy: -222.352 Base-Backbone interact. energy: 1.903 local terms energy: -231.368531 where: bonds (distance) C4'-P energy: -54.904 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -59.144 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -45.594 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: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -600.238314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.238314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.238314 (E_RNA) where: Base-Base interactions energy: -363.696 where: short stacking energy: -169.674 Base-Backbone interact. energy: 0.188 local terms energy: -236.730789 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -32.601 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: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -418.842196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.842196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.842196 (E_RNA) where: Base-Base interactions energy: -239.534 where: short stacking energy: -111.506 Base-Backbone interact. energy: -2.102 local terms energy: -177.205759 where: bonds (distance) C4'-P energy: -56.327 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -7.471 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: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -289.302196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.302196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.302196 (E_RNA) where: Base-Base interactions energy: -114.963 where: short stacking energy: -77.788 Base-Backbone interact. energy: -1.009 local terms energy: -173.330072 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -10.710 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: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -234.838686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.838686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.838686 (E_RNA) where: Base-Base interactions energy: -74.007 where: short stacking energy: -63.285 Base-Backbone interact. energy: -1.847 local terms energy: -158.984462 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: 3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -960.363883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.363883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.363883 (E_RNA) where: Base-Base interactions energy: -654.293 where: short stacking energy: -286.604 Base-Backbone interact. energy: -1.325 local terms energy: -304.745886 where: bonds (distance) C4'-P energy: -55.258 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -64.932 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -90.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -885.095800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.095800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.095800 (E_RNA) where: Base-Base interactions energy: -598.192 where: short stacking energy: -257.371 Base-Backbone interact. energy: -0.816 local terms energy: -286.087828 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -76.019 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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -883.132837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.132837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.132837 (E_RNA) where: Base-Base interactions energy: -582.140 where: short stacking energy: -253.052 Base-Backbone interact. energy: 0.736 local terms energy: -301.728941 where: bonds (distance) C4'-P energy: -59.566 bonds (distance) P-C4' energy: -59.971 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -74.865 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: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -810.020446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.020446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.020446 (E_RNA) where: Base-Base interactions energy: -521.081 where: short stacking energy: -244.107 Base-Backbone interact. energy: -1.731 local terms energy: -287.209142 where: bonds (distance) C4'-P energy: -59.534 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -72.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -737.778249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.778249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.778249 (E_RNA) where: Base-Base interactions energy: -478.884 where: short stacking energy: -217.417 Base-Backbone interact. energy: 0.610 local terms energy: -259.504305 where: bonds (distance) C4'-P energy: -60.148 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -709.771210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.771210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.771210 (E_RNA) where: Base-Base interactions energy: -450.318 where: short stacking energy: -213.761 Base-Backbone interact. energy: -0.995 local terms energy: -258.458073 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -54.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -541.216986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.216986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.216986 (E_RNA) where: Base-Base interactions energy: -316.783 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.301 local terms energy: -224.132440 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -407.711677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.711677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.711677 (E_RNA) where: Base-Base interactions energy: -221.741 where: short stacking energy: -123.830 Base-Backbone interact. energy: -1.580 local terms energy: -184.390927 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -260.388972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.388972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.388972 (E_RNA) where: Base-Base interactions energy: -111.860 where: short stacking energy: -70.721 Base-Backbone interact. energy: 2.948 local terms energy: -151.476649 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: 8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -244.855522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.855522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.855522 (E_RNA) where: Base-Base interactions energy: -67.284 where: short stacking energy: -62.282 Base-Backbone interact. energy: -0.710 local terms energy: -176.861227 where: bonds (distance) C4'-P energy: -61.745 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: 2.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -948.787431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.787431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.787431 (E_RNA) where: Base-Base interactions energy: -628.934 where: short stacking energy: -279.163 Base-Backbone interact. energy: 1.474 local terms energy: -321.327642 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -72.296 flat angles P-C4'-P energy: -45.571 tors. eta vs tors. theta energy: -90.130 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: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -888.539848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.539848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.539848 (E_RNA) where: Base-Base interactions energy: -598.161 where: short stacking energy: -257.179 Base-Backbone interact. energy: -0.249 local terms energy: -290.129452 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -62.763 flat angles P-C4'-P energy: -47.484 tors. eta vs tors. theta energy: -71.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -860.563852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.563852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.563852 (E_RNA) where: Base-Base interactions energy: -575.185 where: short stacking energy: -264.019 Base-Backbone interact. energy: -0.098 local terms energy: -285.280592 where: bonds (distance) C4'-P energy: -58.107 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -40.850 tors. eta vs tors. theta energy: -78.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -794.985550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.985550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.985550 (E_RNA) where: Base-Base interactions energy: -512.977 where: short stacking energy: -235.683 Base-Backbone interact. energy: 1.476 local terms energy: -283.484103 where: bonds (distance) C4'-P energy: -61.712 bonds (distance) P-C4' energy: -57.296 flat angles C4'-P-C4' energy: -58.834 flat angles P-C4'-P energy: -46.367 tors. eta vs tors. theta energy: -59.275 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: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -768.284237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.284237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.284237 (E_RNA) where: Base-Base interactions energy: -502.768 where: short stacking energy: -235.146 Base-Backbone interact. energy: -0.660 local terms energy: -264.856498 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -65.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -713.574277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.574277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.574277 (E_RNA) where: Base-Base interactions energy: -457.425 where: short stacking energy: -211.911 Base-Backbone interact. energy: -0.705 local terms energy: -255.444648 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -57.768 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -520.491842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.491842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.491842 (E_RNA) where: Base-Base interactions energy: -312.131 where: short stacking energy: -140.401 Base-Backbone interact. energy: -0.570 local terms energy: -207.790711 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -23.285 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: 477 Temperature: 1.250000 Total energy: -404.286792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.286792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.286792 (E_RNA) where: Base-Base interactions energy: -198.368 where: short stacking energy: -96.079 Base-Backbone interact. energy: 0.281 local terms energy: -206.199159 where: bonds (distance) C4'-P energy: -56.745 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -261.588253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.588253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.588253 (E_RNA) where: Base-Base interactions energy: -86.528 where: short stacking energy: -78.294 Base-Backbone interact. energy: 1.242 local terms energy: -176.302237 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -246.737292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.737292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.737292 (E_RNA) where: Base-Base interactions energy: -89.221 where: short stacking energy: -71.732 Base-Backbone interact. energy: -2.519 local terms energy: -154.997829 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: 8.143 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: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -950.016463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.016463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.016463 (E_RNA) where: Base-Base interactions energy: -638.256 where: short stacking energy: -273.286 Base-Backbone interact. energy: -0.363 local terms energy: -311.398320 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -64.514 flat angles P-C4'-P energy: -51.353 tors. eta vs tors. theta energy: -81.846 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: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -905.545086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.545086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.545086 (E_RNA) where: Base-Base interactions energy: -611.392 where: short stacking energy: -278.433 Base-Backbone interact. energy: -0.575 local terms energy: -293.577955 where: bonds (distance) C4'-P energy: -55.431 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -48.563 tors. eta vs tors. theta energy: -81.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -858.259842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.259842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.259842 (E_RNA) where: Base-Base interactions energy: -587.065 where: short stacking energy: -244.379 Base-Backbone interact. energy: -0.382 local terms energy: -270.812536 where: bonds (distance) C4'-P energy: -56.682 bonds (distance) P-C4' energy: -58.056 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -70.665 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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -782.474637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.474637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.474637 (E_RNA) where: Base-Base interactions energy: -526.358 where: short stacking energy: -237.054 Base-Backbone interact. energy: -1.138 local terms energy: -254.978639 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -70.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -732.001327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.001327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.001327 (E_RNA) where: Base-Base interactions energy: -478.210 where: short stacking energy: -215.797 Base-Backbone interact. energy: 1.234 local terms energy: -255.024996 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -691.153211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.153211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.153211 (E_RNA) where: Base-Base interactions energy: -452.440 where: short stacking energy: -206.604 Base-Backbone interact. energy: 0.966 local terms energy: -239.679674 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -552.673881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.673881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.673881 (E_RNA) where: Base-Base interactions energy: -332.446 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.618 local terms energy: -219.610503 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -33.745 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: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -409.082431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.082431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.082431 (E_RNA) where: Base-Base interactions energy: -209.717 where: short stacking energy: -117.891 Base-Backbone interact. energy: -2.025 local terms energy: -197.340368 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -13.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -257.149223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.149223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.149223 (E_RNA) where: Base-Base interactions energy: -82.697 where: short stacking energy: -68.286 Base-Backbone interact. energy: -1.382 local terms energy: -173.069776 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -240.085576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.085576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.085576 (E_RNA) where: Base-Base interactions energy: -87.691 where: short stacking energy: -71.498 Base-Backbone interact. energy: 4.014 local terms energy: -156.408928 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: 3.165 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: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -975.413185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.413185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.413185 (E_RNA) where: Base-Base interactions energy: -657.780 where: short stacking energy: -278.538 Base-Backbone interact. energy: -1.558 local terms energy: -316.076063 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -63.593 flat angles C4'-P-C4' energy: -69.263 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -86.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -911.421297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.421297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.421297 (E_RNA) where: Base-Base interactions energy: -614.643 where: short stacking energy: -268.593 Base-Backbone interact. energy: -2.095 local terms energy: -294.682989 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -65.439 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -80.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -871.200501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.200501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.200501 (E_RNA) where: Base-Base interactions energy: -594.485 where: short stacking energy: -258.998 Base-Backbone interact. energy: -1.834 local terms energy: -274.880845 where: bonds (distance) C4'-P energy: -55.208 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -72.958 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: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -807.267537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.267537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.267537 (E_RNA) where: Base-Base interactions energy: -538.168 where: short stacking energy: -226.973 Base-Backbone interact. energy: 2.245 local terms energy: -271.344418 where: bonds (distance) C4'-P energy: -63.587 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -59.277 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -56.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -727.949454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.949454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.949454 (E_RNA) where: Base-Base interactions energy: -460.265 where: short stacking energy: -195.339 Base-Backbone interact. energy: -0.361 local terms energy: -267.324015 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -66.032 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -60.272 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: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -678.646182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.646182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.646182 (E_RNA) where: Base-Base interactions energy: -426.566 where: short stacking energy: -195.273 Base-Backbone interact. energy: -1.811 local terms energy: -250.268873 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -537.299048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.299048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.299048 (E_RNA) where: Base-Base interactions energy: -316.585 where: short stacking energy: -145.612 Base-Backbone interact. energy: -1.829 local terms energy: -218.885264 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -431.219611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.219611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.219611 (E_RNA) where: Base-Base interactions energy: -230.042 where: short stacking energy: -120.735 Base-Backbone interact. energy: 0.444 local terms energy: -201.622128 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -23.315 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: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -258.948115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.948115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.948115 (E_RNA) where: Base-Base interactions energy: -88.583 where: short stacking energy: -78.625 Base-Backbone interact. energy: -2.128 local terms energy: -168.236205 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -51.981 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -263.898119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.898119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.898119 (E_RNA) where: Base-Base interactions energy: -115.257 where: short stacking energy: -72.388 Base-Backbone interact. energy: -1.665 local terms energy: -146.976045 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: 9.149 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: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -970.191112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.191112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.191112 (E_RNA) where: Base-Base interactions energy: -660.154 where: short stacking energy: -291.044 Base-Backbone interact. energy: 2.018 local terms energy: -312.055630 where: bonds (distance) C4'-P energy: -54.762 bonds (distance) P-C4' energy: -61.779 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -88.217 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: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -902.908462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.908462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.908462 (E_RNA) where: Base-Base interactions energy: -632.115 where: short stacking energy: -280.408 Base-Backbone interact. energy: -1.747 local terms energy: -269.045854 where: bonds (distance) C4'-P energy: -52.378 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -78.366 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: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -863.638209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.638209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.638209 (E_RNA) where: Base-Base interactions energy: -586.075 where: short stacking energy: -263.790 Base-Backbone interact. energy: -0.014 local terms energy: -277.549062 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -63.072 flat angles P-C4'-P energy: -37.306 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: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -799.416535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.416535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.416535 (E_RNA) where: Base-Base interactions energy: -524.796 where: short stacking energy: -240.939 Base-Backbone interact. energy: -0.784 local terms energy: -273.836236 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -64.910 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: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -702.332659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.332659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.332659 (E_RNA) where: Base-Base interactions energy: -439.746 where: short stacking energy: -192.927 Base-Backbone interact. energy: -2.127 local terms energy: -260.459773 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -705.266999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.266999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.266999 (E_RNA) where: Base-Base interactions energy: -459.532 where: short stacking energy: -206.280 Base-Backbone interact. energy: -0.214 local terms energy: -245.520572 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -65.649 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -574.888528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.888528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.888528 (E_RNA) where: Base-Base interactions energy: -344.862 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.280 local terms energy: -229.746236 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -42.174 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: 480 Temperature: 1.250000 Total energy: -454.415994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.415994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.415994 (E_RNA) where: Base-Base interactions energy: -225.971 where: short stacking energy: -143.199 Base-Backbone interact. energy: -1.205 local terms energy: -227.240587 where: bonds (distance) C4'-P energy: -49.523 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -33.764 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: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -254.775098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.775098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.775098 (E_RNA) where: Base-Base interactions energy: -80.911 where: short stacking energy: -64.543 Base-Backbone interact. energy: -4.134 local terms energy: -169.729931 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: 6.515 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: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -247.859860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.859860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.859860 (E_RNA) where: Base-Base interactions energy: -83.822 where: short stacking energy: -72.887 Base-Backbone interact. energy: 0.954 local terms energy: -164.992197 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -969.455331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.455331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.455331 (E_RNA) where: Base-Base interactions energy: -651.161 where: short stacking energy: -269.859 Base-Backbone interact. energy: -0.113 local terms energy: -318.181620 where: bonds (distance) C4'-P energy: -62.135 bonds (distance) P-C4' energy: -60.187 flat angles C4'-P-C4' energy: -65.487 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -83.631 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: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -919.347755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.347755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.347755 (E_RNA) where: Base-Base interactions energy: -615.944 where: short stacking energy: -272.789 Base-Backbone interact. energy: -1.919 local terms energy: -301.483822 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -67.458 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -78.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -911.193524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.193524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.193524 (E_RNA) where: Base-Base interactions energy: -625.476 where: short stacking energy: -281.811 Base-Backbone interact. energy: -0.206 local terms energy: -285.511331 where: bonds (distance) C4'-P energy: -67.343 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -74.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -800.255699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.255699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.255699 (E_RNA) where: Base-Base interactions energy: -517.765 where: short stacking energy: -246.470 Base-Backbone interact. energy: -0.027 local terms energy: -282.464391 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -67.505 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -70.198 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: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -701.514103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.514103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.514103 (E_RNA) where: Base-Base interactions energy: -454.312 where: short stacking energy: -205.116 Base-Backbone interact. energy: -1.377 local terms energy: -245.825235 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -59.805 flat angles P-C4'-P energy: -45.260 tors. eta vs tors. theta energy: -46.059 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: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -701.869796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.869796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.869796 (E_RNA) where: Base-Base interactions energy: -448.884 where: short stacking energy: -221.515 Base-Backbone interact. energy: -0.695 local terms energy: -252.291560 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -62.244 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -56.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -553.840989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.840989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.840989 (E_RNA) where: Base-Base interactions energy: -330.762 where: short stacking energy: -171.524 Base-Backbone interact. energy: -0.299 local terms energy: -222.779408 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -402.005813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.005813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.005813 (E_RNA) where: Base-Base interactions energy: -207.444 where: short stacking energy: -118.430 Base-Backbone interact. energy: 1.383 local terms energy: -195.944724 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -293.304128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.304128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.304128 (E_RNA) where: Base-Base interactions energy: -99.836 where: short stacking energy: -62.789 Base-Backbone interact. energy: -0.541 local terms energy: -192.927294 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -43.442 tors. eta vs tors. theta energy: 4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -246.981371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.981371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.981371 (E_RNA) where: Base-Base interactions energy: -68.914 where: short stacking energy: -68.551 Base-Backbone interact. energy: -1.474 local terms energy: -176.593361 where: bonds (distance) C4'-P energy: -56.893 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -25.694 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: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -955.345191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.345191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.345191 (E_RNA) where: Base-Base interactions energy: -659.518 where: short stacking energy: -289.634 Base-Backbone interact. energy: -3.023 local terms energy: -292.804293 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -89.575 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: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -921.286316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.286316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.286316 (E_RNA) where: Base-Base interactions energy: -609.712 where: short stacking energy: -259.481 Base-Backbone interact. energy: -0.321 local terms energy: -311.252779 where: bonds (distance) C4'-P energy: -59.853 bonds (distance) P-C4' energy: -60.855 flat angles C4'-P-C4' energy: -63.628 flat angles P-C4'-P energy: -46.087 tors. eta vs tors. theta energy: -80.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -846.499507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.499507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.499507 (E_RNA) where: Base-Base interactions energy: -573.200 where: short stacking energy: -268.040 Base-Backbone interact. energy: 0.022 local terms energy: -273.321109 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -79.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -866.785539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.785539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.785539 (E_RNA) where: Base-Base interactions energy: -589.077 where: short stacking energy: -250.440 Base-Backbone interact. energy: -1.639 local terms energy: -276.069176 where: bonds (distance) C4'-P energy: -54.963 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -72.300 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: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -757.908833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.908833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.908833 (E_RNA) where: Base-Base interactions energy: -495.252 where: short stacking energy: -238.291 Base-Backbone interact. energy: -1.830 local terms energy: -260.827356 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -63.272 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: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -701.654396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.654396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.654396 (E_RNA) where: Base-Base interactions energy: -465.289 where: short stacking energy: -212.468 Base-Backbone interact. energy: -1.319 local terms energy: -235.046716 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -48.274 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: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -567.545037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.545037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.545037 (E_RNA) where: Base-Base interactions energy: -346.345 where: short stacking energy: -157.642 Base-Backbone interact. energy: 0.679 local terms energy: -221.878806 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -414.399499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.399499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.399499 (E_RNA) where: Base-Base interactions energy: -221.094 where: short stacking energy: -122.922 Base-Backbone interact. energy: -1.686 local terms energy: -191.619377 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -10.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -272.375877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.375877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.375877 (E_RNA) where: Base-Base interactions energy: -96.894 where: short stacking energy: -90.310 Base-Backbone interact. energy: 0.981 local terms energy: -176.463204 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -57.710 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -242.191974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.191974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.191974 (E_RNA) where: Base-Base interactions energy: -87.402 where: short stacking energy: -84.184 Base-Backbone interact. energy: 0.579 local terms energy: -155.368982 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -968.194840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.194840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.194840 (E_RNA) where: Base-Base interactions energy: -655.850 where: short stacking energy: -289.829 Base-Backbone interact. energy: -2.727 local terms energy: -309.618231 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -88.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -942.179650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.179650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.179650 (E_RNA) where: Base-Base interactions energy: -626.256 where: short stacking energy: -281.218 Base-Backbone interact. energy: -1.194 local terms energy: -314.729532 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -67.564 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -46.436 tors. eta vs tors. theta energy: -85.107 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: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -848.198396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.198396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.198396 (E_RNA) where: Base-Base interactions energy: -563.246 where: short stacking energy: -263.743 Base-Backbone interact. energy: -0.541 local terms energy: -284.411674 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -58.254 flat angles P-C4'-P energy: -47.054 tors. eta vs tors. theta energy: -74.664 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: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -864.625591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.625591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.625591 (E_RNA) where: Base-Base interactions energy: -576.481 where: short stacking energy: -251.029 Base-Backbone interact. energy: 0.054 local terms energy: -288.198807 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -56.072 flat angles C4'-P-C4' energy: -64.496 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -73.199 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: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -758.770587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.770587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.770587 (E_RNA) where: Base-Base interactions energy: -492.353 where: short stacking energy: -231.161 Base-Backbone interact. energy: -2.551 local terms energy: -263.866419 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -65.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -674.589273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.589273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.589273 (E_RNA) where: Base-Base interactions energy: -434.782 where: short stacking energy: -192.065 Base-Backbone interact. energy: -0.163 local terms energy: -239.644553 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -570.437084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.437084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.437084 (E_RNA) where: Base-Base interactions energy: -339.409 where: short stacking energy: -166.639 Base-Backbone interact. energy: -2.315 local terms energy: -228.713020 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -63.035 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -388.805436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.805436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.805436 (E_RNA) where: Base-Base interactions energy: -199.472 where: short stacking energy: -122.964 Base-Backbone interact. energy: -0.160 local terms energy: -189.173465 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -17.591 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: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -243.849136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.849136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.849136 (E_RNA) where: Base-Base interactions energy: -78.876 where: short stacking energy: -67.963 Base-Backbone interact. energy: 1.579 local terms energy: -166.552300 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: 5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -246.854195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.854195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.854195 (E_RNA) where: Base-Base interactions energy: -103.037 where: short stacking energy: -91.340 Base-Backbone interact. energy: -0.522 local terms energy: -143.295226 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -12.255 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: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -929.886891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.886891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.886891 (E_RNA) where: Base-Base interactions energy: -625.585 where: short stacking energy: -271.073 Base-Backbone interact. energy: -1.434 local terms energy: -302.867652 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -61.259 flat angles C4'-P-C4' energy: -62.846 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -82.213 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: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -930.960836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.960836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.960836 (E_RNA) where: Base-Base interactions energy: -628.538 where: short stacking energy: -266.337 Base-Backbone interact. energy: -2.183 local terms energy: -300.239602 where: bonds (distance) C4'-P energy: -58.098 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -65.512 flat angles P-C4'-P energy: -45.151 tors. eta vs tors. theta energy: -78.211 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: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -845.433586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.433586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.433586 (E_RNA) where: Base-Base interactions energy: -555.837 where: short stacking energy: -238.481 Base-Backbone interact. energy: -1.066 local terms energy: -288.530252 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -62.692 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -76.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -877.474239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.474239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.474239 (E_RNA) where: Base-Base interactions energy: -587.803 where: short stacking energy: -267.808 Base-Backbone interact. energy: 0.026 local terms energy: -289.696712 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -61.899 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -83.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -709.762190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.762190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.762190 (E_RNA) where: Base-Base interactions energy: -447.904 where: short stacking energy: -200.193 Base-Backbone interact. energy: -0.781 local terms energy: -261.076734 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -66.903 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -55.933 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: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -670.277417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.277417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.277417 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -197.482 Base-Backbone interact. energy: -0.063 local terms energy: -251.905402 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -60.860 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -587.199427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.199427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.199427 (E_RNA) where: Base-Base interactions energy: -364.363 where: short stacking energy: -178.914 Base-Backbone interact. energy: 2.987 local terms energy: -225.823318 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -50.527 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: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -411.910670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.910670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.910670 (E_RNA) where: Base-Base interactions energy: -217.232 where: short stacking energy: -110.306 Base-Backbone interact. energy: -1.879 local terms energy: -192.800011 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -34.271 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: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -242.139393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.139393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.139393 (E_RNA) where: Base-Base interactions energy: -78.959 where: short stacking energy: -66.261 Base-Backbone interact. energy: 0.499 local terms energy: -163.679258 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: 12.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -223.492379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.492379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.492379 (E_RNA) where: Base-Base interactions energy: -84.279 where: short stacking energy: -71.568 Base-Backbone interact. energy: -0.081 local terms energy: -139.132073 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: 3.165 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: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -919.053082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.053082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.053082 (E_RNA) where: Base-Base interactions energy: -603.344 where: short stacking energy: -275.711 Base-Backbone interact. energy: -1.796 local terms energy: -313.913636 where: bonds (distance) C4'-P energy: -57.785 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -67.339 flat angles P-C4'-P energy: -48.981 tors. eta vs tors. theta energy: -84.104 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: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -933.968609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.968609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.968609 (E_RNA) where: Base-Base interactions energy: -602.904 where: short stacking energy: -262.566 Base-Backbone interact. energy: -2.839 local terms energy: -328.225382 where: bonds (distance) C4'-P energy: -62.634 bonds (distance) P-C4' energy: -65.025 flat angles C4'-P-C4' energy: -68.842 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -88.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -818.446258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.446258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.446258 (E_RNA) where: Base-Base interactions energy: -550.460 where: short stacking energy: -251.199 Base-Backbone interact. energy: 1.926 local terms energy: -269.912643 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -76.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -864.046740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.046740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.046740 (E_RNA) where: Base-Base interactions energy: -585.998 where: short stacking energy: -254.043 Base-Backbone interact. energy: 0.663 local terms energy: -278.711772 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -65.906 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -71.788 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: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -735.445795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.445795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.445795 (E_RNA) where: Base-Base interactions energy: -481.363 where: short stacking energy: -227.203 Base-Backbone interact. energy: -1.360 local terms energy: -252.723201 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -57.591 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: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -636.034971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.034971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.034971 (E_RNA) where: Base-Base interactions energy: -403.547 where: short stacking energy: -186.867 Base-Backbone interact. energy: -0.094 local terms energy: -232.393720 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -38.267 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: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -527.682479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.682479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.682479 (E_RNA) where: Base-Base interactions energy: -308.893 where: short stacking energy: -145.123 Base-Backbone interact. energy: -0.142 local terms energy: -218.647293 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -46.157 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -413.877480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.877480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.877480 (E_RNA) where: Base-Base interactions energy: -215.720 where: short stacking energy: -120.040 Base-Backbone interact. energy: -1.630 local terms energy: -196.527436 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -10.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -255.482085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.482085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.482085 (E_RNA) where: Base-Base interactions energy: -84.940 where: short stacking energy: -69.718 Base-Backbone interact. energy: -0.974 local terms energy: -169.567870 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -228.613922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.613922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.613922 (E_RNA) where: Base-Base interactions energy: -87.928 where: short stacking energy: -81.435 Base-Backbone interact. energy: 1.479 local terms energy: -142.164982 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -3.837 tors. eta vs tors. theta energy: 1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -947.039803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.039803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.039803 (E_RNA) where: Base-Base interactions energy: -639.751 where: short stacking energy: -274.284 Base-Backbone interact. energy: -1.883 local terms energy: -305.405773 where: bonds (distance) C4'-P energy: -55.060 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -69.129 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -79.206 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: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -887.090620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.090620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.090620 (E_RNA) where: Base-Base interactions energy: -591.913 where: short stacking energy: -284.140 Base-Backbone interact. energy: -2.001 local terms energy: -293.175981 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -87.401 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: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -872.243255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.243255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.243255 (E_RNA) where: Base-Base interactions energy: -590.732 where: short stacking energy: -250.073 Base-Backbone interact. energy: -1.442 local terms energy: -280.070119 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -69.455 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: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -804.096026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.096026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.096026 (E_RNA) where: Base-Base interactions energy: -538.513 where: short stacking energy: -237.338 Base-Backbone interact. energy: -0.871 local terms energy: -264.712720 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -73.467 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: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -737.210537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.210537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.210537 (E_RNA) where: Base-Base interactions energy: -478.592 where: short stacking energy: -206.415 Base-Backbone interact. energy: -1.522 local terms energy: -257.096390 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -71.595 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: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -675.702377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.702377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.702377 (E_RNA) where: Base-Base interactions energy: -445.280 where: short stacking energy: -199.609 Base-Backbone interact. energy: 0.916 local terms energy: -231.337984 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -53.353 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: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -564.964648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.964648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.964648 (E_RNA) where: Base-Base interactions energy: -323.777 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.726 local terms energy: -240.462025 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -56.946 flat angles C4'-P-C4' energy: -64.506 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -430.549530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.549530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.549530 (E_RNA) where: Base-Base interactions energy: -236.201 where: short stacking energy: -142.060 Base-Backbone interact. energy: -1.445 local terms energy: -192.903455 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -260.108166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.108166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.108166 (E_RNA) where: Base-Base interactions energy: -86.266 where: short stacking energy: -80.805 Base-Backbone interact. energy: -1.209 local terms energy: -172.633130 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: 7.085 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: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -243.898535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.898535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.898535 (E_RNA) where: Base-Base interactions energy: -82.611 where: short stacking energy: -72.625 Base-Backbone interact. energy: -2.060 local terms energy: -159.226887 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: 5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -955.783318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.783318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.783318 (E_RNA) where: Base-Base interactions energy: -641.589 where: short stacking energy: -261.723 Base-Backbone interact. energy: -2.277 local terms energy: -311.918162 where: bonds (distance) C4'-P energy: -61.875 bonds (distance) P-C4' energy: -67.912 flat angles C4'-P-C4' energy: -62.904 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -85.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -890.589748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.589748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.589748 (E_RNA) where: Base-Base interactions energy: -599.339 where: short stacking energy: -268.975 Base-Backbone interact. energy: -2.036 local terms energy: -289.214723 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -57.395 flat angles C4'-P-C4' energy: -63.162 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -71.202 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: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -874.104289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.104289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.104289 (E_RNA) where: Base-Base interactions energy: -592.836 where: short stacking energy: -259.750 Base-Backbone interact. energy: 0.107 local terms energy: -281.375851 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -60.610 flat angles C4'-P-C4' energy: -65.994 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -73.023 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: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -809.708742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.708742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.708742 (E_RNA) where: Base-Base interactions energy: -521.074 where: short stacking energy: -253.547 Base-Backbone interact. energy: 0.669 local terms energy: -289.303740 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -82.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -729.924796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.924796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.924796 (E_RNA) where: Base-Base interactions energy: -460.512 where: short stacking energy: -209.795 Base-Backbone interact. energy: -1.477 local terms energy: -267.935884 where: bonds (distance) C4'-P energy: -57.254 bonds (distance) P-C4' energy: -60.035 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -56.460 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: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -661.527140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.527140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.527140 (E_RNA) where: Base-Base interactions energy: -418.704 where: short stacking energy: -196.193 Base-Backbone interact. energy: -0.009 local terms energy: -242.814652 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -570.498825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498825 (E_RNA) where: Base-Base interactions energy: -353.099 where: short stacking energy: -176.423 Base-Backbone interact. energy: 0.070 local terms energy: -217.469818 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -419.259596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.259596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.259596 (E_RNA) where: Base-Base interactions energy: -228.170 where: short stacking energy: -115.021 Base-Backbone interact. energy: -1.475 local terms energy: -189.614006 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -61.247 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -11.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -252.502618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.502618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.502618 (E_RNA) where: Base-Base interactions energy: -90.967 where: short stacking energy: -91.062 Base-Backbone interact. energy: 0.684 local terms energy: -162.219831 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -7.582 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: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -234.804165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.804165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.804165 (E_RNA) where: Base-Base interactions energy: -66.774 where: short stacking energy: -64.292 Base-Backbone interact. energy: -0.781 local terms energy: -167.249583 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -906.424543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.424543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.424543 (E_RNA) where: Base-Base interactions energy: -595.964 where: short stacking energy: -274.141 Base-Backbone interact. energy: -0.844 local terms energy: -309.616484 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -48.608 tors. eta vs tors. theta energy: -82.480 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: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -916.132775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.132775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.132775 (E_RNA) where: Base-Base interactions energy: -622.175 where: short stacking energy: -279.252 Base-Backbone interact. energy: -1.593 local terms energy: -292.364583 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -61.265 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -79.736 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: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -844.169178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.169178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.169178 (E_RNA) where: Base-Base interactions energy: -569.826 where: short stacking energy: -249.203 Base-Backbone interact. energy: -1.028 local terms energy: -273.314533 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -70.902 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -64.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -806.552812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.552812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.552812 (E_RNA) where: Base-Base interactions energy: -508.101 where: short stacking energy: -224.409 Base-Backbone interact. energy: -1.419 local terms energy: -297.032465 where: bonds (distance) C4'-P energy: -58.060 bonds (distance) P-C4' energy: -56.105 flat angles C4'-P-C4' energy: -64.300 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -79.785 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: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -741.506949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.506949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.506949 (E_RNA) where: Base-Base interactions energy: -469.149 where: short stacking energy: -226.173 Base-Backbone interact. energy: -1.036 local terms energy: -271.322436 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -64.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -667.999313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.999313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.999313 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -210.265 Base-Backbone interact. energy: -1.103 local terms energy: -243.434864 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -58.949 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -548.090599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.090599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.090599 (E_RNA) where: Base-Base interactions energy: -330.177 where: short stacking energy: -176.782 Base-Backbone interact. energy: -0.425 local terms energy: -217.488498 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -36.581 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: 488 Temperature: 1.250000 Total energy: -428.894312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.894312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.894312 (E_RNA) where: Base-Base interactions energy: -227.292 where: short stacking energy: -141.008 Base-Backbone interact. energy: -0.309 local terms energy: -201.293703 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -273.457008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.457008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.457008 (E_RNA) where: Base-Base interactions energy: -87.462 where: short stacking energy: -79.139 Base-Backbone interact. energy: -0.968 local terms energy: -185.026637 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -249.734206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.734206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.734206 (E_RNA) where: Base-Base interactions energy: -76.681 where: short stacking energy: -64.712 Base-Backbone interact. energy: 0.115 local terms energy: -173.168157 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -31.371 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: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -916.031251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.031251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.031251 (E_RNA) where: Base-Base interactions energy: -612.250 where: short stacking energy: -276.747 Base-Backbone interact. energy: -0.056 local terms energy: -303.725697 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -63.634 flat angles C4'-P-C4' energy: -67.935 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -82.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -945.857576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.857576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.857576 (E_RNA) where: Base-Base interactions energy: -640.135 where: short stacking energy: -284.586 Base-Backbone interact. energy: -1.728 local terms energy: -303.995093 where: bonds (distance) C4'-P energy: -65.609 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -65.430 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -81.563 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: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -854.261943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.261943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.261943 (E_RNA) where: Base-Base interactions energy: -576.376 where: short stacking energy: -237.367 Base-Backbone interact. energy: -0.279 local terms energy: -277.607253 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -68.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -783.932100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.932100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.932100 (E_RNA) where: Base-Base interactions energy: -521.870 where: short stacking energy: -234.022 Base-Backbone interact. energy: -0.002 local terms energy: -262.059968 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -58.861 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: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -711.036655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.036655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.036655 (E_RNA) where: Base-Base interactions energy: -452.827 where: short stacking energy: -211.054 Base-Backbone interact. energy: 0.875 local terms energy: -259.085292 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -59.140 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -56.321 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: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -712.367339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.367339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.367339 (E_RNA) where: Base-Base interactions energy: -463.260 where: short stacking energy: -219.891 Base-Backbone interact. energy: 0.584 local terms energy: -249.690956 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -56.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -530.847525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.847525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.847525 (E_RNA) where: Base-Base interactions energy: -302.696 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.657 local terms energy: -227.494545 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -417.844139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.844139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.844139 (E_RNA) where: Base-Base interactions energy: -224.956 where: short stacking energy: -123.552 Base-Backbone interact. energy: -1.586 local terms energy: -191.301674 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -19.641 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: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -247.050578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.050578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.050578 (E_RNA) where: Base-Base interactions energy: -99.490 where: short stacking energy: -80.318 Base-Backbone interact. energy: -2.149 local terms energy: -145.411412 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: 0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -243.900283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.900283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.900283 (E_RNA) where: Base-Base interactions energy: -92.162 where: short stacking energy: -56.319 Base-Backbone interact. energy: -1.306 local terms energy: -150.432467 where: bonds (distance) C4'-P energy: -56.970 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -34.518 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: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -936.125076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.125076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.125076 (E_RNA) where: Base-Base interactions energy: -633.281 where: short stacking energy: -271.642 Base-Backbone interact. energy: 0.289 local terms energy: -303.133303 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -59.233 flat angles C4'-P-C4' energy: -70.091 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -79.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -886.119611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.119611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.119611 (E_RNA) where: Base-Base interactions energy: -594.343 where: short stacking energy: -274.205 Base-Backbone interact. energy: -2.278 local terms energy: -289.498737 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -80.493 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: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -869.242379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.242379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.242379 (E_RNA) where: Base-Base interactions energy: -576.746 where: short stacking energy: -245.567 Base-Backbone interact. energy: -0.505 local terms energy: -291.991252 where: bonds (distance) C4'-P energy: -61.034 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -68.079 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -66.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -812.816089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.816089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.816089 (E_RNA) where: Base-Base interactions energy: -527.965 where: short stacking energy: -236.340 Base-Backbone interact. energy: -0.881 local terms energy: -283.970358 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -61.529 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -70.204 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: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -718.950793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.950793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.950793 (E_RNA) where: Base-Base interactions energy: -461.406 where: short stacking energy: -219.755 Base-Backbone interact. energy: -0.455 local terms energy: -257.089698 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -66.455 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -57.287 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: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -698.737542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.737542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.737542 (E_RNA) where: Base-Base interactions energy: -450.291 where: short stacking energy: -203.681 Base-Backbone interact. energy: 0.612 local terms energy: -249.058829 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -54.087 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: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -542.462833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.462833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.462833 (E_RNA) where: Base-Base interactions energy: -317.359 where: short stacking energy: -151.564 Base-Backbone interact. energy: -1.840 local terms energy: -223.263797 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -400.669674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.669674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.669674 (E_RNA) where: Base-Base interactions energy: -221.306 where: short stacking energy: -116.813 Base-Backbone interact. energy: -0.712 local terms energy: -178.651362 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -7.423 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: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -274.050214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.050214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.050214 (E_RNA) where: Base-Base interactions energy: -87.616 where: short stacking energy: -85.030 Base-Backbone interact. energy: -1.405 local terms energy: -185.029103 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -57.653 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -27.845 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: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -223.787989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.787989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.787989 (E_RNA) where: Base-Base interactions energy: -77.757 where: short stacking energy: -59.080 Base-Backbone interact. energy: 1.032 local terms energy: -147.063626 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: 14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -961.715474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.715474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.715474 (E_RNA) where: Base-Base interactions energy: -638.924 where: short stacking energy: -285.388 Base-Backbone interact. energy: -1.140 local terms energy: -321.650664 where: bonds (distance) C4'-P energy: -60.679 bonds (distance) P-C4' energy: -66.782 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -54.875 tors. eta vs tors. theta energy: -79.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -898.810250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.810250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.810250 (E_RNA) where: Base-Base interactions energy: -588.132 where: short stacking energy: -268.482 Base-Backbone interact. energy: 1.104 local terms energy: -311.781928 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -64.234 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -52.463 tors. eta vs tors. theta energy: -84.800 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: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -869.241199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.241199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.241199 (E_RNA) where: Base-Base interactions energy: -575.173 where: short stacking energy: -261.525 Base-Backbone interact. energy: 0.232 local terms energy: -294.300697 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -55.537 flat angles C4'-P-C4' energy: -58.223 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -76.041 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: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -818.464759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.464759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.464759 (E_RNA) where: Base-Base interactions energy: -532.068 where: short stacking energy: -237.430 Base-Backbone interact. energy: -1.890 local terms energy: -284.506496 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -64.725 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: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -716.423056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.423056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.423056 (E_RNA) where: Base-Base interactions energy: -453.646 where: short stacking energy: -236.508 Base-Backbone interact. energy: -0.587 local terms energy: -262.190594 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -63.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -680.020434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.020434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.020434 (E_RNA) where: Base-Base interactions energy: -448.375 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.750 local terms energy: -230.895287 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -28.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -544.974567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.974567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.974567 (E_RNA) where: Base-Base interactions energy: -339.500 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.310 local terms energy: -205.164723 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -406.695867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.695867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.695867 (E_RNA) where: Base-Base interactions energy: -215.005 where: short stacking energy: -121.975 Base-Backbone interact. energy: -1.037 local terms energy: -190.654353 where: bonds (distance) C4'-P energy: -56.212 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -30.030 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: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -324.516511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.516511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.516511 (E_RNA) where: Base-Base interactions energy: -154.594 where: short stacking energy: -80.955 Base-Backbone interact. energy: 0.440 local terms energy: -170.362313 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -241.926499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.926499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.926499 (E_RNA) where: Base-Base interactions energy: -102.965 where: short stacking energy: -91.776 Base-Backbone interact. energy: 0.771 local terms energy: -139.732819 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -56.811 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: 1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -940.160381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.160381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.160381 (E_RNA) where: Base-Base interactions energy: -627.465 where: short stacking energy: -278.161 Base-Backbone interact. energy: 0.166 local terms energy: -312.861143 where: bonds (distance) C4'-P energy: -58.091 bonds (distance) P-C4' energy: -68.147 flat angles C4'-P-C4' energy: -63.106 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -82.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -946.863846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.863846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.863846 (E_RNA) where: Base-Base interactions energy: -652.214 where: short stacking energy: -284.673 Base-Backbone interact. energy: -0.309 local terms energy: -294.341196 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -65.105 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -83.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -887.967026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.967026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.967026 (E_RNA) where: Base-Base interactions energy: -616.487 where: short stacking energy: -280.064 Base-Backbone interact. energy: -2.314 local terms energy: -269.165571 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -79.611 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: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -808.665348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.665348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.665348 (E_RNA) where: Base-Base interactions energy: -539.264 where: short stacking energy: -238.774 Base-Backbone interact. energy: -0.655 local terms energy: -268.745829 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -65.156 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: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -737.445989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.445989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.445989 (E_RNA) where: Base-Base interactions energy: -462.654 where: short stacking energy: -214.963 Base-Backbone interact. energy: 1.671 local terms energy: -276.462126 where: bonds (distance) C4'-P energy: -53.271 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -63.224 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -63.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -663.971931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.971931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.971931 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -187.603 Base-Backbone interact. energy: 1.825 local terms energy: -226.637077 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -41.431 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: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -543.454679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.454679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.454679 (E_RNA) where: Base-Base interactions energy: -350.724 where: short stacking energy: -162.869 Base-Backbone interact. energy: -1.376 local terms energy: -191.354669 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -31.305 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: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -437.392822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.392822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.392822 (E_RNA) where: Base-Base interactions energy: -251.126 where: short stacking energy: -134.773 Base-Backbone interact. energy: 0.397 local terms energy: -186.663630 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -360.427957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.427957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.427957 (E_RNA) where: Base-Base interactions energy: -189.579 where: short stacking energy: -102.114 Base-Backbone interact. energy: 1.408 local terms energy: -172.256498 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -10.535 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: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -256.465952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.465952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.465952 (E_RNA) where: Base-Base interactions energy: -109.828 where: short stacking energy: -75.973 Base-Backbone interact. energy: 0.380 local terms energy: -147.018008 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: 5.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -969.387458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.387458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.387458 (E_RNA) where: Base-Base interactions energy: -648.251 where: short stacking energy: -290.160 Base-Backbone interact. energy: -1.699 local terms energy: -319.437091 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -62.170 flat angles C4'-P-C4' energy: -65.599 flat angles P-C4'-P energy: -44.913 tors. eta vs tors. theta energy: -89.056 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: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -933.266650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.266650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.266650 (E_RNA) where: Base-Base interactions energy: -642.809 where: short stacking energy: -276.998 Base-Backbone interact. energy: 2.083 local terms energy: -292.541120 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -85.280 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: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -878.511155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.511155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.511155 (E_RNA) where: Base-Base interactions energy: -576.968 where: short stacking energy: -259.663 Base-Backbone interact. energy: -0.353 local terms energy: -301.190607 where: bonds (distance) C4'-P energy: -53.195 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -64.821 flat angles P-C4'-P energy: -44.548 tors. eta vs tors. theta energy: -78.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -806.160055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.160055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.160055 (E_RNA) where: Base-Base interactions energy: -525.236 where: short stacking energy: -237.123 Base-Backbone interact. energy: -2.135 local terms energy: -278.789118 where: bonds (distance) C4'-P energy: -55.132 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -62.103 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -71.269 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: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -691.701903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.701903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.701903 (E_RNA) where: Base-Base interactions energy: -435.361 where: short stacking energy: -199.524 Base-Backbone interact. energy: -1.250 local terms energy: -255.091667 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -684.253546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.253546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.253546 (E_RNA) where: Base-Base interactions energy: -435.792 where: short stacking energy: -199.188 Base-Backbone interact. energy: -0.401 local terms energy: -248.060362 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -577.130341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.130341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.130341 (E_RNA) where: Base-Base interactions energy: -354.333 where: short stacking energy: -152.585 Base-Backbone interact. energy: 1.842 local terms energy: -224.639746 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -60.651 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -35.189 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: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -446.557960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.557960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.557960 (E_RNA) where: Base-Base interactions energy: -241.904 where: short stacking energy: -139.431 Base-Backbone interact. energy: -0.746 local terms energy: -203.907513 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -370.326537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.326537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.326537 (E_RNA) where: Base-Base interactions energy: -180.867 where: short stacking energy: -107.848 Base-Backbone interact. energy: 2.413 local terms energy: -191.872650 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -19.246 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: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -225.004392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.004392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.004392 (E_RNA) where: Base-Base interactions energy: -72.157 where: short stacking energy: -55.105 Base-Backbone interact. energy: 2.226 local terms energy: -155.073677 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: 7.652 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: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -951.984246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.984246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.984246 (E_RNA) where: Base-Base interactions energy: -633.192 where: short stacking energy: -280.178 Base-Backbone interact. energy: -0.740 local terms energy: -318.052229 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -47.590 tors. eta vs tors. theta energy: -84.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -922.117772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.117772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.117772 (E_RNA) where: Base-Base interactions energy: -623.890 where: short stacking energy: -266.350 Base-Backbone interact. energy: 0.138 local terms energy: -298.365754 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -62.955 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -82.581 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: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -855.805956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.805956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.805956 (E_RNA) where: Base-Base interactions energy: -579.912 where: short stacking energy: -251.176 Base-Backbone interact. energy: -0.600 local terms energy: -275.293752 where: bonds (distance) C4'-P energy: -54.882 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -67.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -794.628977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.628977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.628977 (E_RNA) where: Base-Base interactions energy: -516.410 where: short stacking energy: -248.123 Base-Backbone interact. energy: -0.271 local terms energy: -277.947628 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -75.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -663.917241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.917241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.917241 (E_RNA) where: Base-Base interactions energy: -422.470 where: short stacking energy: -199.400 Base-Backbone interact. energy: -2.040 local terms energy: -239.407309 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -49.367 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: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -687.976162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.976162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.976162 (E_RNA) where: Base-Base interactions energy: -434.799 where: short stacking energy: -203.649 Base-Backbone interact. energy: -0.193 local terms energy: -252.983893 where: bonds (distance) C4'-P energy: -54.956 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -38.490 tors. eta vs tors. theta energy: -55.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -553.825713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.825713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.825713 (E_RNA) where: Base-Base interactions energy: -308.940 where: short stacking energy: -153.796 Base-Backbone interact. energy: -4.538 local terms energy: -240.348475 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -44.447 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: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -458.294615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.294615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.294615 (E_RNA) where: Base-Base interactions energy: -268.236 where: short stacking energy: -132.120 Base-Backbone interact. energy: -0.638 local terms energy: -189.420145 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -379.074534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.074534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.074534 (E_RNA) where: Base-Base interactions energy: -188.779 where: short stacking energy: -104.813 Base-Backbone interact. energy: -1.002 local terms energy: -189.293342 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -53.919 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -7.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -279.244797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.244797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.244797 (E_RNA) where: Base-Base interactions energy: -89.148 where: short stacking energy: -76.770 Base-Backbone interact. energy: 0.957 local terms energy: -191.054375 where: bonds (distance) C4'-P energy: -58.426 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -5.268 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: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -963.467486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.467486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.467486 (E_RNA) where: Base-Base interactions energy: -640.379 where: short stacking energy: -288.120 Base-Backbone interact. energy: -0.235 local terms energy: -322.853780 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -65.903 flat angles C4'-P-C4' energy: -69.173 flat angles P-C4'-P energy: -43.889 tors. eta vs tors. theta energy: -83.816 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: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -926.237640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.237640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.237640 (E_RNA) where: Base-Base interactions energy: -605.930 where: short stacking energy: -264.479 Base-Backbone interact. energy: -1.633 local terms energy: -318.675150 where: bonds (distance) C4'-P energy: -63.197 bonds (distance) P-C4' energy: -63.850 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -48.102 tors. eta vs tors. theta energy: -87.467 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: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -842.630931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.630931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.630931 (E_RNA) where: Base-Base interactions energy: -589.325 where: short stacking energy: -254.277 Base-Backbone interact. energy: -1.145 local terms energy: -252.161076 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -56.432 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -788.797064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.797064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.797064 (E_RNA) where: Base-Base interactions energy: -520.096 where: short stacking energy: -229.534 Base-Backbone interact. energy: 1.221 local terms energy: -269.922053 where: bonds (distance) C4'-P energy: -52.866 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -72.198 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: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -678.268233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.268233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.268233 (E_RNA) where: Base-Base interactions energy: -424.899 where: short stacking energy: -193.551 Base-Backbone interact. energy: 1.176 local terms energy: -254.545579 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -58.739 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -47.387 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -664.231005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.231005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.231005 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -204.691 Base-Backbone interact. energy: -0.731 local terms energy: -233.384010 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -53.110 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: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -556.261963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.261963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.261963 (E_RNA) where: Base-Base interactions energy: -329.246 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.783 local terms energy: -226.233341 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -63.500 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -32.270 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: 495 Temperature: 1.250000 Total energy: -472.438103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.438103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.438103 (E_RNA) where: Base-Base interactions energy: -272.749 where: short stacking energy: -142.729 Base-Backbone interact. energy: -1.166 local terms energy: -198.522757 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -394.046730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.046730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.046730 (E_RNA) where: Base-Base interactions energy: -220.145 where: short stacking energy: -124.294 Base-Backbone interact. energy: -1.780 local terms energy: -172.122083 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -251.393506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.393506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.393506 (E_RNA) where: Base-Base interactions energy: -85.871 where: short stacking energy: -80.321 Base-Backbone interact. energy: -0.776 local terms energy: -164.746150 where: bonds (distance) C4'-P energy: -57.614 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: 8.172 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: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -953.767850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.767850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.767850 (E_RNA) where: Base-Base interactions energy: -638.646 where: short stacking energy: -267.654 Base-Backbone interact. energy: -1.621 local terms energy: -313.501123 where: bonds (distance) C4'-P energy: -58.890 bonds (distance) P-C4' energy: -62.080 flat angles C4'-P-C4' energy: -69.511 flat angles P-C4'-P energy: -44.575 tors. eta vs tors. theta energy: -78.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -921.980745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.980745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.980745 (E_RNA) where: Base-Base interactions energy: -625.619 where: short stacking energy: -289.064 Base-Backbone interact. energy: -2.177 local terms energy: -294.184664 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -62.594 flat angles P-C4'-P energy: -49.427 tors. eta vs tors. theta energy: -79.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -871.667597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.667597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.667597 (E_RNA) where: Base-Base interactions energy: -583.616 where: short stacking energy: -265.819 Base-Backbone interact. energy: -1.353 local terms energy: -286.699237 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -73.714 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: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -828.582510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.582510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.582510 (E_RNA) where: Base-Base interactions energy: -537.527 where: short stacking energy: -258.617 Base-Backbone interact. energy: -0.649 local terms energy: -290.406106 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -61.480 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -82.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -700.691231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.691231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.691231 (E_RNA) where: Base-Base interactions energy: -472.367 where: short stacking energy: -214.849 Base-Backbone interact. energy: -1.295 local terms energy: -227.029906 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -672.779631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.779631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.779631 (E_RNA) where: Base-Base interactions energy: -427.761 where: short stacking energy: -180.450 Base-Backbone interact. energy: -0.061 local terms energy: -244.957712 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -59.684 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -44.782 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: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -520.204513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.204513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.204513 (E_RNA) where: Base-Base interactions energy: -304.200 where: short stacking energy: -147.739 Base-Backbone interact. energy: -0.054 local terms energy: -215.950202 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -63.433 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -431.936552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.936552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.936552 (E_RNA) where: Base-Base interactions energy: -239.097 where: short stacking energy: -117.131 Base-Backbone interact. energy: 0.195 local terms energy: -193.034179 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -372.239855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.239855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.239855 (E_RNA) where: Base-Base interactions energy: -191.450 where: short stacking energy: -109.973 Base-Backbone interact. energy: -0.282 local terms energy: -180.507344 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -8.902 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: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -246.117874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.117874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.117874 (E_RNA) where: Base-Base interactions energy: -85.672 where: short stacking energy: -78.656 Base-Backbone interact. energy: 0.797 local terms energy: -161.243339 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: 2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -934.014603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.014603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.014603 (E_RNA) where: Base-Base interactions energy: -616.341 where: short stacking energy: -261.383 Base-Backbone interact. energy: -2.140 local terms energy: -315.533255 where: bonds (distance) C4'-P energy: -63.058 bonds (distance) P-C4' energy: -62.941 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -51.276 tors. eta vs tors. theta energy: -79.767 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: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -927.786593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.786593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.786593 (E_RNA) where: Base-Base interactions energy: -636.550 where: short stacking energy: -278.293 Base-Backbone interact. energy: 0.888 local terms energy: -292.125032 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -70.769 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -78.339 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: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -863.968963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.968963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.968963 (E_RNA) where: Base-Base interactions energy: -579.024 where: short stacking energy: -256.019 Base-Backbone interact. energy: -1.134 local terms energy: -283.810882 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -61.242 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -816.672797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.672797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.672797 (E_RNA) where: Base-Base interactions energy: -526.635 where: short stacking energy: -248.302 Base-Backbone interact. energy: 0.674 local terms energy: -290.711689 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -67.643 flat angles P-C4'-P energy: -39.045 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: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -698.427228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.427228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.427228 (E_RNA) where: Base-Base interactions energy: -442.316 where: short stacking energy: -210.762 Base-Backbone interact. energy: 0.927 local terms energy: -257.038187 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -62.216 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -56.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -681.044100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.044100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.044100 (E_RNA) where: Base-Base interactions energy: -416.709 where: short stacking energy: -205.053 Base-Backbone interact. energy: 6.424 local terms energy: -270.759442 where: bonds (distance) C4'-P energy: -63.268 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -62.926 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -545.754918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.754918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.754918 (E_RNA) where: Base-Base interactions energy: -328.142 where: short stacking energy: -175.105 Base-Backbone interact. energy: 1.124 local terms energy: -218.737297 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -58.797 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -428.342858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.342858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.342858 (E_RNA) where: Base-Base interactions energy: -235.025 where: short stacking energy: -128.309 Base-Backbone interact. energy: 0.385 local terms energy: -193.702821 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -58.403 flat angles C4'-P-C4' energy: -54.453 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -361.322739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.322739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.322739 (E_RNA) where: Base-Base interactions energy: -186.448 where: short stacking energy: -107.553 Base-Backbone interact. energy: -0.784 local terms energy: -174.091153 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -14.189 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: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -246.117284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.117284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.117284 (E_RNA) where: Base-Base interactions energy: -86.615 where: short stacking energy: -73.530 Base-Backbone interact. energy: -0.590 local terms energy: -158.911788 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -7.907 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: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -949.166449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.166449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.166449 (E_RNA) where: Base-Base interactions energy: -650.602 where: short stacking energy: -288.943 Base-Backbone interact. energy: -1.176 local terms energy: -297.387541 where: bonds (distance) C4'-P energy: -60.692 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -62.481 flat angles P-C4'-P energy: -45.596 tors. eta vs tors. theta energy: -79.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -921.188797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.188797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.188797 (E_RNA) where: Base-Base interactions energy: -623.209 where: short stacking energy: -272.833 Base-Backbone interact. energy: -0.586 local terms energy: -297.393254 where: bonds (distance) C4'-P energy: -60.753 bonds (distance) P-C4' energy: -54.472 flat angles C4'-P-C4' energy: -65.484 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -74.238 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: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -871.254329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.254329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.254329 (E_RNA) where: Base-Base interactions energy: -587.509 where: short stacking energy: -266.935 Base-Backbone interact. energy: -1.022 local terms energy: -282.723451 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -80.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -829.981551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.981551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.981551 (E_RNA) where: Base-Base interactions energy: -550.188 where: short stacking energy: -266.536 Base-Backbone interact. energy: -0.749 local terms energy: -279.044608 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -59.141 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -80.165 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: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -706.330694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.330694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.330694 (E_RNA) where: Base-Base interactions energy: -458.826 where: short stacking energy: -204.971 Base-Backbone interact. energy: -1.342 local terms energy: -246.162935 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -50.317 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: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -671.984490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.984490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.984490 (E_RNA) where: Base-Base interactions energy: -450.730 where: short stacking energy: -203.993 Base-Backbone interact. energy: -1.958 local terms energy: -219.295682 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -55.602 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -52.884 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: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -552.277079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.277079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.277079 (E_RNA) where: Base-Base interactions energy: -312.513 where: short stacking energy: -161.303 Base-Backbone interact. energy: -1.032 local terms energy: -238.731916 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -396.607610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.607610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.607610 (E_RNA) where: Base-Base interactions energy: -188.222 where: short stacking energy: -101.132 Base-Backbone interact. energy: -1.152 local terms energy: -207.234416 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -51.980 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -15.432 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: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -358.399677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.399677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.399677 (E_RNA) where: Base-Base interactions energy: -162.937 where: short stacking energy: -92.462 Base-Backbone interact. energy: -1.221 local terms energy: -194.241610 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -8.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -259.949899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.949899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.949899 (E_RNA) where: Base-Base interactions energy: -99.289 where: short stacking energy: -82.367 Base-Backbone interact. energy: -0.464 local terms energy: -160.196257 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -0.436 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: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -958.168072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.168072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.168072 (E_RNA) where: Base-Base interactions energy: -633.388 where: short stacking energy: -283.219 Base-Backbone interact. energy: 0.031 local terms energy: -324.810915 where: bonds (distance) C4'-P energy: -65.042 bonds (distance) P-C4' energy: -60.429 flat angles C4'-P-C4' energy: -68.329 flat angles P-C4'-P energy: -44.924 tors. eta vs tors. theta energy: -86.088 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: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -921.442944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.442944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.442944 (E_RNA) where: Base-Base interactions energy: -622.238 where: short stacking energy: -288.913 Base-Backbone interact. energy: 0.465 local terms energy: -299.669818 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -65.710 flat angles P-C4'-P energy: -44.792 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: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -869.664406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.664406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.664406 (E_RNA) where: Base-Base interactions energy: -570.122 where: short stacking energy: -246.628 Base-Backbone interact. energy: -0.365 local terms energy: -299.177610 where: bonds (distance) C4'-P energy: -62.360 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -47.981 tors. eta vs tors. theta energy: -70.672 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: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -844.064889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.064889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.064889 (E_RNA) where: Base-Base interactions energy: -546.097 where: short stacking energy: -249.059 Base-Backbone interact. energy: -0.956 local terms energy: -297.012140 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -62.901 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -44.284 tors. eta vs tors. theta energy: -80.322 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: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -719.033743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.033743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.033743 (E_RNA) where: Base-Base interactions energy: -465.756 where: short stacking energy: -223.790 Base-Backbone interact. energy: 0.868 local terms energy: -254.145557 where: bonds (distance) C4'-P energy: -57.013 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -61.031 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: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -665.398999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.398999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.398999 (E_RNA) where: Base-Base interactions energy: -428.490 where: short stacking energy: -205.073 Base-Backbone interact. energy: -0.097 local terms energy: -236.811539 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -58.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -565.110767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.110767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.110767 (E_RNA) where: Base-Base interactions energy: -348.069 where: short stacking energy: -148.641 Base-Backbone interact. energy: -1.601 local terms energy: -215.440250 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -55.380 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -447.026974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.026974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.026974 (E_RNA) where: Base-Base interactions energy: -225.373 where: short stacking energy: -136.266 Base-Backbone interact. energy: -0.941 local terms energy: -220.712443 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -31.664 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: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -368.082917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.082917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.082917 (E_RNA) where: Base-Base interactions energy: -163.940 where: short stacking energy: -106.095 Base-Backbone interact. energy: -2.233 local terms energy: -201.909753 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -238.173771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.173771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.173771 (E_RNA) where: Base-Base interactions energy: -85.565 where: short stacking energy: -67.590 Base-Backbone interact. energy: -1.066 local terms energy: -151.542384 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -0.578 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: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -955.474232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.474232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.474232 (E_RNA) where: Base-Base interactions energy: -659.704 where: short stacking energy: -268.831 Base-Backbone interact. energy: -2.284 local terms energy: -293.486388 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -42.677 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: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -932.221566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.221566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.221566 (E_RNA) where: Base-Base interactions energy: -619.113 where: short stacking energy: -273.012 Base-Backbone interact. energy: -0.784 local terms energy: -312.324807 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -64.433 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -47.552 tors. eta vs tors. theta energy: -80.913 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: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -826.472461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.472461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.472461 (E_RNA) where: Base-Base interactions energy: -553.839 where: short stacking energy: -259.109 Base-Backbone interact. energy: -0.553 local terms energy: -272.080279 where: bonds (distance) C4'-P energy: -57.255 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -71.594 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: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -828.243031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.243031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.243031 (E_RNA) where: Base-Base interactions energy: -554.032 where: short stacking energy: -241.023 Base-Backbone interact. energy: -1.616 local terms energy: -272.595264 where: bonds (distance) C4'-P energy: -61.708 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -60.225 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -65.793 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: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -760.105878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.105878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.105878 (E_RNA) where: Base-Base interactions energy: -517.425 where: short stacking energy: -245.070 Base-Backbone interact. energy: -0.687 local terms energy: -241.994683 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -67.394 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: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -675.160484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.160484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.160484 (E_RNA) where: Base-Base interactions energy: -447.311 where: short stacking energy: -203.365 Base-Backbone interact. energy: 6.354 local terms energy: -234.203349 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -49.726 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: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -600.391329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.391329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.391329 (E_RNA) where: Base-Base interactions energy: -361.019 where: short stacking energy: -164.393 Base-Backbone interact. energy: -1.818 local terms energy: -237.554764 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -407.382778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.382778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.382778 (E_RNA) where: Base-Base interactions energy: -207.170 where: short stacking energy: -126.079 Base-Backbone interact. energy: -0.619 local terms energy: -199.593223 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -55.665 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -335.276883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.276883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.276883 (E_RNA) where: Base-Base interactions energy: -173.129 where: short stacking energy: -75.273 Base-Backbone interact. energy: 2.285 local terms energy: -164.432815 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: 12.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -236.754218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.754218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.754218 (E_RNA) where: Base-Base interactions energy: -74.853 where: short stacking energy: -71.456 Base-Backbone interact. energy: -0.998 local terms energy: -160.903661 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: 8.527 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: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -980.278338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.278338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.278338 (E_RNA) where: Base-Base interactions energy: -672.839 where: short stacking energy: -283.469 Base-Backbone interact. energy: -1.952 local terms energy: -305.487138 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -59.650 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -49.366 tors. eta vs tors. theta energy: -78.418 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: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -933.899188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.899188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.899188 (E_RNA) where: Base-Base interactions energy: -628.167 where: short stacking energy: -286.096 Base-Backbone interact. energy: -0.858 local terms energy: -304.873451 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -66.837 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -87.219 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: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -816.846893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.846893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.846893 (E_RNA) where: Base-Base interactions energy: -537.867 where: short stacking energy: -248.510 Base-Backbone interact. energy: -0.229 local terms energy: -278.750036 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -853.680255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.680255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.680255 (E_RNA) where: Base-Base interactions energy: -573.642 where: short stacking energy: -260.207 Base-Backbone interact. energy: 0.599 local terms energy: -280.637373 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -62.265 flat angles P-C4'-P energy: -49.033 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: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -758.405476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.405476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.405476 (E_RNA) where: Base-Base interactions energy: -497.843 where: short stacking energy: -219.558 Base-Backbone interact. energy: 0.428 local terms energy: -260.991243 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -46.516 tors. eta vs tors. theta energy: -56.194 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: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -660.503532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.503532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.503532 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -193.010 Base-Backbone interact. energy: -1.391 local terms energy: -233.425220 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -55.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -638.097024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.097024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.097024 (E_RNA) where: Base-Base interactions energy: -410.656 where: short stacking energy: -176.056 Base-Backbone interact. energy: 2.626 local terms energy: -230.066461 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -374.173623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.173623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.173623 (E_RNA) where: Base-Base interactions energy: -202.489 where: short stacking energy: -135.823 Base-Backbone interact. energy: 2.537 local terms energy: -174.221039 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -13.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -387.574074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.574074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.574074 (E_RNA) where: Base-Base interactions energy: -208.130 where: short stacking energy: -114.633 Base-Backbone interact. energy: -0.521 local terms energy: -178.922702 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -8.981 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: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -227.578139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.578139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.578139 (E_RNA) where: Base-Base interactions energy: -95.133 where: short stacking energy: -59.410 Base-Backbone interact. energy: -0.896 local terms energy: -131.549424 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: 6.487 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 45890604 moves confirmed later: 49519781 all moves confirmed: 95410385 percent of confirmed moves: 11.926298 current total energy: -859.600267 recalc. total energy: -859.600267 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 45938565 moves confirmed later: 49383563 all moves confirmed: 95322128 percent of confirmed moves: 11.915266 current total energy: -884.902019 recalc. total energy: -884.902019 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 46407020 moves confirmed later: 50139210 all moves confirmed: 96546230 percent of confirmed moves: 12.068279 current total energy: -783.260172 recalc. total energy: -783.260172 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 61067015 moves confirmed later: 69246021 all moves confirmed: 130313036 percent of confirmed moves: 16.289130 current total energy: -709.916595 recalc. total energy: -709.916595 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 76558809 moves confirmed later: 89499208 all moves confirmed: 166058017 percent of confirmed moves: 20.757252 current total energy: -652.901317 recalc. total energy: -652.901317 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 70975663 moves confirmed later: 82361830 all moves confirmed: 153337493 percent of confirmed moves: 19.167187 current total energy: -566.669002 recalc. total energy: -566.669002 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 96191798 moves confirmed later: 114877117 all moves confirmed: 211068915 percent of confirmed moves: 26.383614 current total energy: -542.185292 recalc. total energy: -542.185292 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 77797501 moves confirmed later: 91270810 all moves confirmed: 169068311 percent of confirmed moves: 21.133539 current total energy: -239.057232 recalc. total energy: -239.057232 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 93346588 moves confirmed later: 111475042 all moves confirmed: 204821630 percent of confirmed moves: 25.602704 current total energy: -338.979671 recalc. total energy: -338.979671 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 110422746 moves confirmed later: 133682323 all moves confirmed: 244105069 percent of confirmed moves: 30.513134 current total energy: -188.766485 recalc. total energy: -188.766485 out arg RESULTS//1/UTR1-a91242de_01 Time of doing 8000000 iterations: 12601.654 seconds